model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_hP24_194_ab2f_e2f path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.50075 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 36 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 12 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 = 0.009 seconds Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.50075 0 0) Setting atom values ... 12 settings made for charge Setting atom values ... 12 settings made for charge Setting atom values ... 12 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5993752 29.813) with tilt (-1.50075 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.813) with tilt (-1.50075 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.50075 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_579243392924_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431183 estimated absolute RMS force accuracy = 1.8133326e-05 estimated relative force accuracy = 1.2592898e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 1 1 3 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87852736 -13.639909 -24274.415 -24274.415 -32071.041 3.2747603e-10 -8.5203293e-10 -2.2952307e-09 -13.639909 -24274.415 -24274.415 -32071.041 3.2747603e-10 -8.5203293e-10 -2.2952307e-09 Loop time of 3.145e-06 on 1 procs for 0 steps with 36 atoms 31.8% 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 | | 3.145e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125830 ave 125830 max 125830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125830 Ave neighs/atom = 3495.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5863784 29.663935) with tilt (-1.4932463 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5870282 29.663935) with tilt (-1.4932463 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5870282 29.671388) with tilt (-1.4932463 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5870282 29.671388) with tilt (-1.4936214 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5870282 29.671388) with tilt (-1.4936214 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9872429 2.5870282 29.671388) with tilt (-1.4936214 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430928 estimated absolute RMS force accuracy = 1.8137028e-05 estimated relative force accuracy = 1.2595469e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87730839 -13.639836 -25928.373 -25928.373 -33752.83 -1.1154353e-09 9.5402685e-11 1.6627188e-09 -13.639836 -25928.373 -25928.373 -33752.83 -1.1154353e-09 9.5402685e-11 1.6627188e-09 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 atoms 92.4% 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125734 ave 125734 max 125734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125734 Ave neighs/atom = 3492.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5870282 29.671388) with tilt (-1.4936214 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5876781 29.671388) with tilt (-1.4936214 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5876781 29.678842) with tilt (-1.4936214 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5876781 29.678842) with tilt (-1.4939966 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5876781 29.678842) with tilt (-1.4939966 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9879933 2.5876781 29.678842) with tilt (-1.4939966 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430672 estimated absolute RMS force accuracy = 1.814079e-05 estimated relative force accuracy = 1.2598081e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87609743 -13.639739 -27575.042 -27575.042 -35430.472 -3.6487972e-10 -2.9191044e-11 5.9959286e-10 -13.639739 -27575.042 -27575.042 -35430.472 -3.6487972e-10 -2.9191044e-11 5.9959286e-10 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125590 ave 125590 max 125590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125590 Ave neighs/atom = 3488.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5876781 29.678842) with tilt (-1.4939966 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5883279 29.678842) with tilt (-1.4939966 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5883279 29.686295) with tilt (-1.4939966 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5883279 29.686295) with tilt (-1.4943718 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5883279 29.686295) with tilt (-1.4943718 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9887436 2.5883279 29.686295) with tilt (-1.4943718 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430417 estimated absolute RMS force accuracy = 1.8144612e-05 estimated relative force accuracy = 1.2600736e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87487457 -13.639639 -29216.34 -29216.34 -37098.769 -2.414913e-10 -3.5680604e-10 1.520523e-09 -13.639639 -29216.34 -29216.34 -37098.769 -2.414913e-10 -3.5680604e-10 1.520523e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125446 ave 125446 max 125446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125446 Ave neighs/atom = 3484.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5883279 29.686295) with tilt (-1.4943718 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5889777 29.686295) with tilt (-1.4943718 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5889777 29.693748) with tilt (-1.4943718 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5889777 29.693748) with tilt (-1.494747 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5889777 29.693748) with tilt (-1.494747 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.989494 2.5889777 29.693748) with tilt (-1.494747 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430161 estimated absolute RMS force accuracy = 1.8148495e-05 estimated relative force accuracy = 1.2603432e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87368223 -13.639559 -30857.57 -30857.57 -38765.392 -5.0188908e-10 1.3107938e-09 5.3742572e-09 -13.639559 -30857.57 -30857.57 -38765.392 -5.0188908e-10 1.3107938e-09 5.3742572e-09 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 332.6% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125422 ave 125422 max 125422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125422 Ave neighs/atom = 3483.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5889777 29.693748) with tilt (-1.494747 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5896276 29.693748) with tilt (-1.494747 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5896276 29.701201) with tilt (-1.494747 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5896276 29.701201) with tilt (-1.4951222 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5896276 29.701201) with tilt (-1.4951222 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9902444 2.5896276 29.701201) with tilt (-1.4951222 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429906 estimated absolute RMS force accuracy = 1.815244e-05 estimated relative force accuracy = 1.2606172e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87245602 -13.639445 -32486.65 -32486.65 -40426.788 6.5078801e-10 3.1907789e-11 2.5834173e-09 -13.639445 -32486.65 -32486.65 -40426.788 6.5078801e-10 3.1907789e-11 2.5834173e-09 Loop time of 1.372e-06 on 1 procs for 0 steps with 36 atoms 218.7% 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 | | 1.372e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125422 ave 125422 max 125422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125422 Ave neighs/atom = 3483.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5896276 29.701201) with tilt (-1.4951222 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5902774 29.701201) with tilt (-1.4951222 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5902774 29.708655) with tilt (-1.4951222 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5902774 29.708655) with tilt (-1.4954974 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5902774 29.708655) with tilt (-1.4954974 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9909948 2.5902774 29.708655) with tilt (-1.4954974 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429651 estimated absolute RMS force accuracy = 1.8156446e-05 estimated relative force accuracy = 1.2608954e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.87125185 -13.639332 -34113.158 -34113.158 -42075.984 5.6025831e-10 -2.6941676e-09 -3.9167572e-09 -13.639332 -34113.158 -34113.158 -42075.984 5.6025831e-10 -2.6941676e-09 -3.9167572e-09 Loop time of 1.102e-06 on 1 procs for 0 steps with 36 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 | | 1.102e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125422 ave 125422 max 125422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125422 Ave neighs/atom = 3483.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5902774 29.708655) with tilt (-1.4954974 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5909273 29.708655) with tilt (-1.4954974 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5909273 29.716108) with tilt (-1.4954974 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5909273 29.716108) with tilt (-1.4958726 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5909273 29.716108) with tilt (-1.4958726 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9917451 2.5909273 29.716108) with tilt (-1.4958726 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18429395 estimated absolute RMS force accuracy = 1.8160515e-05 estimated relative force accuracy = 1.2611779e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.8700586 -13.639218 -35734.086 -35734.086 -43722.874 2.0831316e-09 8.4220461e-10 -9.2387356e-11 -13.639218 -35734.086 -35734.086 -43722.874 2.0831316e-09 8.4220461e-10 -9.2387356e-11 Loop time of 1.442e-06 on 1 procs for 0 steps with 36 atoms 208.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.442e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125086 ave 125086 max 125086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125086 Ave neighs/atom = 3474.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5909273 29.716108) with tilt (-1.4958726 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5915771 29.716108) with tilt (-1.4958726 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5915771 29.723561) with tilt (-1.4958726 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5915771 29.723561) with tilt (-1.4962478 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5915771 29.723561) with tilt (-1.4962478 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9924955 2.5915771 29.723561) with tilt (-1.4962478 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842914 estimated absolute RMS force accuracy = 1.8164646e-05 estimated relative force accuracy = 1.2614649e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.86884655 -13.639114 -37352.554 -37352.554 -45369.345 3.4555798e-10 1.7775236e-09 3.7920785e-09 -13.639114 -37352.554 -37352.554 -45369.345 3.4555798e-10 1.7775236e-09 3.7920785e-09 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125062 ave 125062 max 125062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125062 Ave neighs/atom = 3473.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.5915771 29.723561) with tilt (-1.4962478 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.592227 29.723561) with tilt (-1.4962478 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.592227 29.731014) with tilt (-1.4962478 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.592227 29.731014) with tilt (-1.4966229 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.592227 29.731014) with tilt (-1.4966229 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9932459 2.592227 29.731014) with tilt (-1.4966229 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428885 estimated absolute RMS force accuracy = 1.8168841e-05 estimated relative force accuracy = 1.2617562e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.867649 -13.638977 -38960.777 -38960.777 -47006.904 2.0533995e-09 -1.2456048e-09 -3.7610492e-09 -13.638977 -38960.777 -38960.777 -47006.904 2.0533995e-09 -1.2456048e-09 -3.7610492e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124894 ave 124894 max 124894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124894 Ave neighs/atom = 3469.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.592227 29.731014) with tilt (-1.4966229 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.5928768 29.731014) with tilt (-1.4966229 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.5928768 29.738467) with tilt (-1.4966229 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.5928768 29.738467) with tilt (-1.4969981 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.5928768 29.738467) with tilt (-1.4969981 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9939963 2.5928768 29.738467) with tilt (-1.4969981 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842863 estimated absolute RMS force accuracy = 1.81731e-05 estimated relative force accuracy = 1.262052e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.86644271 -13.638851 -40567.721 -40567.721 -48643.052 -2.2539538e-09 -9.5723075e-10 1.7729333e-09 -13.638851 -40567.721 -40567.721 -48643.052 -2.2539538e-09 -9.5723075e-10 1.7729333e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124894 ave 124894 max 124894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124894 Ave neighs/atom = 3469.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5928768 29.738467) with tilt (-1.4969981 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5935267 29.738467) with tilt (-1.4969981 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5935267 29.745921) with tilt (-1.4969981 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5935267 29.745921) with tilt (-1.4973733 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5935267 29.745921) with tilt (-1.4973733 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9947466 2.5935267 29.745921) with tilt (-1.4973733 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18428375 estimated absolute RMS force accuracy = 1.8177423e-05 estimated relative force accuracy = 1.2623522e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.8652354 -13.638732 -42170.549 -42170.549 -50273.671 -8.8340287e-10 9.6913919e-10 6.057567e-10 -13.638732 -42170.549 -42170.549 -50273.671 -8.8340287e-10 9.6913919e-10 6.057567e-10 Loop time of 1.523e-06 on 1 procs for 0 steps with 36 atoms 328.3% 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 | | 1.523e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124846 ave 124846 max 124846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124846 Ave neighs/atom = 3467.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5935267 29.745921) with tilt (-1.4973733 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5941765 29.745921) with tilt (-1.4973733 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5941765 29.753374) with tilt (-1.4973733 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5941765 29.753374) with tilt (-1.4977485 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5941765 29.753374) with tilt (-1.4977485 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.995497 2.5941765 29.753374) with tilt (-1.4977485 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842812 estimated absolute RMS force accuracy = 1.8181812e-05 estimated relative force accuracy = 1.2626569e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.8640561 -13.638585 -43762.881 -43762.881 -51895.963 -3.3245626e-10 -6.2063957e-10 3.6285214e-10 -13.638585 -43762.881 -43762.881 -51895.963 -3.3245626e-10 -6.2063957e-10 3.6285214e-10 Loop time of 1.854e-06 on 1 procs for 0 steps with 36 atoms 269.7% 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 | | 1.854e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124726 ave 124726 max 124726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124726 Ave neighs/atom = 3464.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5941765 29.753374) with tilt (-1.4977485 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5948263 29.753374) with tilt (-1.4977485 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5948263 29.760827) with tilt (-1.4977485 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5948263 29.760827) with tilt (-1.4981237 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5948263 29.760827) with tilt (-1.4981237 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (2.9962474 2.5948263 29.760827) with tilt (-1.4981237 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427865 estimated absolute RMS force accuracy = 1.8186266e-05 estimated relative force accuracy = 1.2629662e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.86285413 -13.638438 -45348.937 -45348.937 -53511.491 3.2742717e-09 5.7968903e-11 -3.1892178e-09 -13.638438 -45348.937 -45348.937 -53511.491 3.2742717e-09 5.7968903e-11 -3.1892178e-09 Loop time of 1.303e-06 on 1 procs for 0 steps with 36 atoms 230.2% 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 | | 1.303e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124726 ave 124726 max 124726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124726 Ave neighs/atom = 3464.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (2.9969978 2.5948263 29.760827) with tilt (-1.4981237 0 0) triclinic box = (0 0 0) to (2.9969978 2.5954762 29.760827) with tilt (-1.4981237 0 0) triclinic box = (0 0 0) to (2.9969978 2.5954762 29.76828) with tilt (-1.4981237 0 0) triclinic box = (0 0 0) to (2.9969978 2.5954762 29.76828) with tilt (-1.4984989 0 0) triclinic box = (0 0 0) to (2.9969978 2.5954762 29.76828) with tilt (-1.4984989 0 0) triclinic box = (0 0 0) to (2.9969978 2.5954762 29.76828) with tilt (-1.4984989 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427611 estimated absolute RMS force accuracy = 1.8190786e-05 estimated relative force accuracy = 1.2632801e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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: 107 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 0 0.86166212 -13.63829 -46933.871 -46933.871 -55122.496 -3.5408745e-09 1.7931424e-09 1.4782352e-09 -13.63829 -46933.871 -46933.871 -55122.496 -3.5408745e-09 1.7931424e-09 1.4782352e-09 Loop time of 7.063e-06 on 1 procs for 0 steps with 36 atoms 42.5% 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 | | 7.063e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124582 ave 124582 max 124582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124582 Ave neighs/atom = 3460.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (2.9977481 2.5954762 29.76828) with tilt (-1.4984989 0 0) triclinic box = (0 0 0) to (2.9977481 2.596126 29.76828) with tilt (-1.4984989 0 0) triclinic box = (0 0 0) to (2.9977481 2.596126 29.775734) with tilt (-1.4984989 0 0) triclinic box = (0 0 0) to (2.9977481 2.596126 29.775734) with tilt (-1.4988741 0 0) triclinic box = (0 0 0) to (2.9977481 2.596126 29.775734) with tilt (-1.4988741 0 0) triclinic box = (0 0 0) to (2.9977481 2.596126 29.775734) with tilt (-1.4988741 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427356 estimated absolute RMS force accuracy = 1.8195372e-05 estimated relative force accuracy = 1.2635987e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.86047403 -13.638143 -48505.788 -48505.788 -56730.329 5.0898928e-09 4.9992764e-10 -6.6052493e-10 -13.638143 -48505.788 -48505.788 -56730.329 5.0898928e-09 4.9992764e-10 -6.6052493e-10 Loop time of 1.292e-06 on 1 procs for 0 steps with 36 atoms 309.6% 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 | | 1.292e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124582 ave 124582 max 124582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124582 Ave neighs/atom = 3460.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (2.9984985 2.596126 29.775734) with tilt (-1.4988741 0 0) triclinic box = (0 0 0) to (2.9984985 2.5967759 29.775734) with tilt (-1.4988741 0 0) triclinic box = (0 0 0) to (2.9984985 2.5967759 29.783187) with tilt (-1.4988741 0 0) triclinic box = (0 0 0) to (2.9984985 2.5967759 29.783187) with tilt (-1.4992493 0 0) triclinic box = (0 0 0) to (2.9984985 2.5967759 29.783187) with tilt (-1.4992493 0 0) triclinic box = (0 0 0) to (2.9984985 2.5967759 29.783187) with tilt (-1.4992493 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18427101 estimated absolute RMS force accuracy = 1.8200026e-05 estimated relative force accuracy = 1.2639218e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85929006 -13.637979 -50061.587 -50061.587 -58331.276 3.521539e-09 -2.1133903e-09 -1.6518555e-09 -13.637979 -50061.587 -50061.587 -58331.276 3.521539e-09 -2.1133903e-09 -1.6518555e-09 Loop time of 1.272e-06 on 1 procs for 0 steps with 36 atoms 235.8% 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 | | 1.272e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124558 ave 124558 max 124558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124558 Ave neighs/atom = 3459.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (2.9992489 2.5967759 29.783187) with tilt (-1.4992493 0 0) triclinic box = (0 0 0) to (2.9992489 2.5974257 29.783187) with tilt (-1.4992493 0 0) triclinic box = (0 0 0) to (2.9992489 2.5974257 29.79064) with tilt (-1.4992493 0 0) triclinic box = (0 0 0) to (2.9992489 2.5974257 29.79064) with tilt (-1.4996244 0 0) triclinic box = (0 0 0) to (2.9992489 2.5974257 29.79064) with tilt (-1.4996244 0 0) triclinic box = (0 0 0) to (2.9992489 2.5974257 29.79064) with tilt (-1.4996244 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426847 estimated absolute RMS force accuracy = 1.8204747e-05 estimated relative force accuracy = 1.2642497e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85808812 -13.637807 -51629.946 -51629.946 -59926.07 -5.1327761e-09 -2.2192894e-09 -3.2793455e-09 -13.637807 -51629.946 -51629.946 -59926.07 -5.1327761e-09 -2.2192894e-09 -3.2793455e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 336.3% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124438 ave 124438 max 124438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124438 Ave neighs/atom = 3456.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (2.9999993 2.5974257 29.79064) with tilt (-1.4996244 0 0) triclinic box = (0 0 0) to (2.9999993 2.5980756 29.79064) with tilt (-1.4996244 0 0) triclinic box = (0 0 0) to (2.9999993 2.5980756 29.798094) with tilt (-1.4996244 0 0) triclinic box = (0 0 0) to (2.9999993 2.5980756 29.798094) with tilt (-1.4999996 0 0) triclinic box = (0 0 0) to (2.9999993 2.5980756 29.798094) with tilt (-1.4999996 0 0) triclinic box = (0 0 0) to (2.9999993 2.5980756 29.798094) with tilt (-1.4999996 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426592 estimated absolute RMS force accuracy = 1.8209537e-05 estimated relative force accuracy = 1.2645823e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85690048 -13.637653 -53195.202 -53195.202 -61517.985 -2.5655554e-09 8.1527941e-10 -9.9607963e-11 -13.637653 -53195.202 -53195.202 -61517.985 -2.5655554e-09 8.1527941e-10 -9.9607963e-11 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124342 ave 124342 max 124342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124342 Ave neighs/atom = 3453.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0007496 2.5980756 29.798094) with tilt (-1.4999996 0 0) triclinic box = (0 0 0) to (3.0007496 2.5987254 29.798094) with tilt (-1.4999996 0 0) triclinic box = (0 0 0) to (3.0007496 2.5987254 29.805547) with tilt (-1.4999996 0 0) triclinic box = (0 0 0) to (3.0007496 2.5987254 29.805547) with tilt (-1.5003748 0 0) triclinic box = (0 0 0) to (3.0007496 2.5987254 29.805547) with tilt (-1.5003748 0 0) triclinic box = (0 0 0) to (3.0007496 2.5987254 29.805547) with tilt (-1.5003748 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426338 estimated absolute RMS force accuracy = 1.8214395e-05 estimated relative force accuracy = 1.2649197e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85572012 -13.637482 -54755.764 -54755.764 -63104.506 -4.6306187e-10 9.0222089e-10 1.7860602e-09 -13.637482 -54755.764 -54755.764 -63104.506 -4.6306187e-10 9.0222089e-10 1.7860602e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 321.9% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124342 ave 124342 max 124342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124342 Ave neighs/atom = 3453.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0015 2.5987254 29.805547) with tilt (-1.5003748 0 0) triclinic box = (0 0 0) to (3.0015 2.5993752 29.805547) with tilt (-1.5003748 0 0) triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.5003748 0 0) triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.50075 0 0) triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.50075 0 0) triclinic box = (0 0 0) to (3.0015 2.5993752 29.813) with tilt (-1.50075 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18426083 estimated absolute RMS force accuracy = 1.8219323e-05 estimated relative force accuracy = 1.265262e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85454254 -13.637296 -56309.866 -56309.866 -64686.134 3.0855546e-09 8.450669e-10 -5.2973998e-10 -13.637296 -56309.866 -56309.866 -64686.134 3.0855546e-09 8.450669e-10 -5.2973998e-10 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124294 ave 124294 max 124294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124294 Ave neighs/atom = 3452.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0022504 2.5993752 29.813) with tilt (-1.50075 0 0) triclinic box = (0 0 0) to (3.0022504 2.6000251 29.813) with tilt (-1.50075 0 0) triclinic box = (0 0 0) to (3.0022504 2.6000251 29.820453) with tilt (-1.50075 0 0) triclinic box = (0 0 0) to (3.0022504 2.6000251 29.820453) with tilt (-1.5011252 0 0) triclinic box = (0 0 0) to (3.0022504 2.6000251 29.820453) with tilt (-1.5011252 0 0) triclinic box = (0 0 0) to (3.0022504 2.6000251 29.820453) with tilt (-1.5011252 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425829 estimated absolute RMS force accuracy = 1.8224321e-05 estimated relative force accuracy = 1.265609e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85335654 -13.63711 -57857.542 -57857.542 -66258.913 2.5629427e-11 2.1855041e-09 2.4990073e-09 -13.63711 -57857.542 -57857.542 -66258.913 2.5629427e-11 2.1855041e-09 2.4990073e-09 Loop time of 1.122e-06 on 1 procs for 0 steps with 36 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 | | 1.122e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124294 ave 124294 max 124294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124294 Ave neighs/atom = 3452.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0030008 2.6000251 29.820453) with tilt (-1.5011252 0 0) triclinic box = (0 0 0) to (3.0030008 2.6006749 29.820453) with tilt (-1.5011252 0 0) triclinic box = (0 0 0) to (3.0030008 2.6006749 29.827906) with tilt (-1.5011252 0 0) triclinic box = (0 0 0) to (3.0030008 2.6006749 29.827906) with tilt (-1.5015004 0 0) triclinic box = (0 0 0) to (3.0030008 2.6006749 29.827906) with tilt (-1.5015004 0 0) triclinic box = (0 0 0) to (3.0030008 2.6006749 29.827906) with tilt (-1.5015004 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425575 estimated absolute RMS force accuracy = 1.8229389e-05 estimated relative force accuracy = 1.265961e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85218131 -13.636942 -59404.491 -59404.491 -67832.336 1.5160624e-09 -2.3937001e-09 8.4524568e-11 -13.636942 -59404.491 -59404.491 -67832.336 1.5160624e-09 -2.3937001e-09 8.4524568e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 305.5% 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 | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124294 ave 124294 max 124294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124294 Ave neighs/atom = 3452.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0037511 2.6006749 29.827906) with tilt (-1.5015004 0 0) triclinic box = (0 0 0) to (3.0037511 2.6013248 29.827906) with tilt (-1.5015004 0 0) triclinic box = (0 0 0) to (3.0037511 2.6013248 29.83536) with tilt (-1.5015004 0 0) triclinic box = (0 0 0) to (3.0037511 2.6013248 29.83536) with tilt (-1.5018756 0 0) triclinic box = (0 0 0) to (3.0037511 2.6013248 29.83536) with tilt (-1.5018756 0 0) triclinic box = (0 0 0) to (3.0037511 2.6013248 29.83536) with tilt (-1.5018756 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842532 estimated absolute RMS force accuracy = 1.8234529e-05 estimated relative force accuracy = 1.2663179e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.85100584 -13.636737 -60941.605 -60941.605 -69397.277 -2.015723e-09 5.9167758e-10 7.5775351e-10 -13.636737 -60941.605 -60941.605 -69397.277 -2.015723e-09 5.9167758e-10 7.5775351e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124294 ave 124294 max 124294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124294 Ave neighs/atom = 3452.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0045015 2.6013248 29.83536) with tilt (-1.5018756 0 0) triclinic box = (0 0 0) to (3.0045015 2.6019746 29.83536) with tilt (-1.5018756 0 0) triclinic box = (0 0 0) to (3.0045015 2.6019746 29.842813) with tilt (-1.5018756 0 0) triclinic box = (0 0 0) to (3.0045015 2.6019746 29.842813) with tilt (-1.5022508 0 0) triclinic box = (0 0 0) to (3.0045015 2.6019746 29.842813) with tilt (-1.5022508 0 0) triclinic box = (0 0 0) to (3.0045015 2.6019746 29.842813) with tilt (-1.5022508 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18425066 estimated absolute RMS force accuracy = 1.823974e-05 estimated relative force accuracy = 1.2666798e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84981022 -13.636538 -62473.261 -62473.261 -70953.617 -7.4652813e-10 1.680494e-09 3.5028086e-09 -13.636538 -62473.261 -62473.261 -70953.617 -7.4652813e-10 1.680494e-09 3.5028086e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 328.9% 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 | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124138 ave 124138 max 124138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124138 Ave neighs/atom = 3448.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0052519 2.6019746 29.842813) with tilt (-1.5022508 0 0) triclinic box = (0 0 0) to (3.0052519 2.6026245 29.842813) with tilt (-1.5022508 0 0) triclinic box = (0 0 0) to (3.0052519 2.6026245 29.850266) with tilt (-1.5022508 0 0) triclinic box = (0 0 0) to (3.0052519 2.6026245 29.850266) with tilt (-1.5026259 0 0) triclinic box = (0 0 0) to (3.0052519 2.6026245 29.850266) with tilt (-1.5026259 0 0) triclinic box = (0 0 0) to (3.0052519 2.6026245 29.850266) with tilt (-1.5026259 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424812 estimated absolute RMS force accuracy = 1.8245023e-05 estimated relative force accuracy = 1.2670467e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84863395 -13.636351 -64000.58 -64000.58 -72505.741 1.7175248e-09 -4.6002819e-10 1.9729792e-09 -13.636351 -64000.58 -64000.58 -72505.741 1.7175248e-09 -4.6002819e-10 1.9729792e-09 Loop time of 1.273e-06 on 1 procs for 0 steps with 36 atoms 235.7% 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 | | 1.273e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124138 ave 124138 max 124138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124138 Ave neighs/atom = 3448.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0060023 2.6026245 29.850266) with tilt (-1.5026259 0 0) triclinic box = (0 0 0) to (3.0060023 2.6032743 29.850266) with tilt (-1.5026259 0 0) triclinic box = (0 0 0) to (3.0060023 2.6032743 29.85772) with tilt (-1.5026259 0 0) triclinic box = (0 0 0) to (3.0060023 2.6032743 29.85772) with tilt (-1.5030011 0 0) triclinic box = (0 0 0) to (3.0060023 2.6032743 29.85772) with tilt (-1.5030011 0 0) triclinic box = (0 0 0) to (3.0060023 2.6032743 29.85772) with tilt (-1.5030011 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424558 estimated absolute RMS force accuracy = 1.8250379e-05 estimated relative force accuracy = 1.2674187e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84746819 -13.636139 -65523.743 -65523.743 -74058.361 -5.1608228e-10 2.1404359e-11 9.4989628e-10 -13.636139 -65523.743 -65523.743 -74058.361 -5.1608228e-10 2.1404359e-11 9.4989628e-10 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 124042 ave 124042 max 124042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 124042 Ave neighs/atom = 3445.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0067526 2.6032743 29.85772) with tilt (-1.5030011 0 0) triclinic box = (0 0 0) to (3.0067526 2.6039242 29.85772) with tilt (-1.5030011 0 0) triclinic box = (0 0 0) to (3.0067526 2.6039242 29.865173) with tilt (-1.5030011 0 0) triclinic box = (0 0 0) to (3.0067526 2.6039242 29.865173) with tilt (-1.5033763 0 0) triclinic box = (0 0 0) to (3.0067526 2.6039242 29.865173) with tilt (-1.5033763 0 0) triclinic box = (0 0 0) to (3.0067526 2.6039242 29.865173) with tilt (-1.5033763 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18424304 estimated absolute RMS force accuracy = 1.8255809e-05 estimated relative force accuracy = 1.2677958e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84629382 -13.635926 -67042.24 -67042.24 -75602.46 -1.9561e-10 5.9750337e-10 2.2244648e-09 -13.635926 -67042.24 -67042.24 -75602.46 -1.9561e-10 5.9750337e-10 2.2244648e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123898 ave 123898 max 123898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123898 Ave neighs/atom = 3441.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.007503 2.6039242 29.865173) with tilt (-1.5033763 0 0) triclinic box = (0 0 0) to (3.007503 2.604574 29.865173) with tilt (-1.5033763 0 0) triclinic box = (0 0 0) to (3.007503 2.604574 29.872626) with tilt (-1.5033763 0 0) triclinic box = (0 0 0) to (3.007503 2.604574 29.872626) with tilt (-1.5037515 0 0) triclinic box = (0 0 0) to (3.007503 2.604574 29.872626) with tilt (-1.5037515 0 0) triclinic box = (0 0 0) to (3.007503 2.604574 29.872626) with tilt (-1.5037515 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1842405 estimated absolute RMS force accuracy = 1.8261312e-05 estimated relative force accuracy = 1.268178e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84511154 -13.63571 -68556.561 -68556.561 -77140.255 -1.3384835e-09 4.1957646e-09 5.223331e-09 -13.63571 -68556.561 -68556.561 -77140.255 -1.3384835e-09 4.1957646e-09 5.223331e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123250 ave 123250 max 123250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123250 Ave neighs/atom = 3423.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0082534 2.604574 29.872626) with tilt (-1.5037515 0 0) triclinic box = (0 0 0) to (3.0082534 2.6052238 29.872626) with tilt (-1.5037515 0 0) triclinic box = (0 0 0) to (3.0082534 2.6052238 29.880079) with tilt (-1.5037515 0 0) triclinic box = (0 0 0) to (3.0082534 2.6052238 29.880079) with tilt (-1.5041267 0 0) triclinic box = (0 0 0) to (3.0082534 2.6052238 29.880079) with tilt (-1.5041267 0 0) triclinic box = (0 0 0) to (3.0082534 2.6052238 29.880079) with tilt (-1.5041267 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423796 estimated absolute RMS force accuracy = 1.8266891e-05 estimated relative force accuracy = 1.2685653e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84394792 -13.635496 -70064.962 -70064.962 -78675.658 -1.2310991e-09 3.1896508e-10 1.239629e-09 -13.635496 -70064.962 -70064.962 -78675.658 -1.2310991e-09 3.1896508e-10 1.239629e-09 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123154 ave 123154 max 123154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123154 Ave neighs/atom = 3420.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0090038 2.6052238 29.880079) with tilt (-1.5041267 0 0) triclinic box = (0 0 0) to (3.0090038 2.6058737 29.880079) with tilt (-1.5041267 0 0) triclinic box = (0 0 0) to (3.0090038 2.6058737 29.887532) with tilt (-1.5041267 0 0) triclinic box = (0 0 0) to (3.0090038 2.6058737 29.887532) with tilt (-1.5045019 0 0) triclinic box = (0 0 0) to (3.0090038 2.6058737 29.887532) with tilt (-1.5045019 0 0) triclinic box = (0 0 0) to (3.0090038 2.6058737 29.887532) with tilt (-1.5045019 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423542 estimated absolute RMS force accuracy = 1.8272544e-05 estimated relative force accuracy = 1.268958e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84278978 -13.635275 -71573.044 -71573.044 -80208.048 -1.8769914e-10 2.014027e-09 4.5387284e-09 -13.635275 -71573.044 -71573.044 -80208.048 -1.8769914e-10 2.014027e-09 4.5387284e-09 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123154 ave 123154 max 123154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123154 Ave neighs/atom = 3420.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0097541 2.6058737 29.887532) with tilt (-1.5045019 0 0) triclinic box = (0 0 0) to (3.0097541 2.6065235 29.887532) with tilt (-1.5045019 0 0) triclinic box = (0 0 0) to (3.0097541 2.6065235 29.894986) with tilt (-1.5045019 0 0) triclinic box = (0 0 0) to (3.0097541 2.6065235 29.894986) with tilt (-1.5048771 0 0) triclinic box = (0 0 0) to (3.0097541 2.6065235 29.894986) with tilt (-1.5048771 0 0) triclinic box = (0 0 0) to (3.0097541 2.6065235 29.894986) with tilt (-1.5048771 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423289 estimated absolute RMS force accuracy = 1.8278273e-05 estimated relative force accuracy = 1.2693558e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84160823 -13.635038 -73069.958 -73069.958 -81730.857 2.254763e-09 1.2432493e-09 -4.0165336e-09 -13.635038 -73069.958 -73069.958 -81730.857 2.254763e-09 1.2432493e-09 -4.0165336e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 123154 ave 123154 max 123154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 123154 Ave neighs/atom = 3420.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0105045 2.6065235 29.894986) with tilt (-1.5048771 0 0) triclinic box = (0 0 0) to (3.0105045 2.6071734 29.894986) with tilt (-1.5048771 0 0) triclinic box = (0 0 0) to (3.0105045 2.6071734 29.902439) with tilt (-1.5048771 0 0) triclinic box = (0 0 0) to (3.0105045 2.6071734 29.902439) with tilt (-1.5052523 0 0) triclinic box = (0 0 0) to (3.0105045 2.6071734 29.902439) with tilt (-1.5052523 0 0) triclinic box = (0 0 0) to (3.0105045 2.6071734 29.902439) with tilt (-1.5052523 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18423035 estimated absolute RMS force accuracy = 1.8284079e-05 estimated relative force accuracy = 1.269759e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.84045014 -13.634814 -74565.313 -74565.313 -83247.797 1.8242285e-10 1.090803e-09 7.2081136e-10 -13.634814 -74565.313 -74565.313 -83247.797 1.8242285e-10 1.090803e-09 7.2081136e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 340.1% 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 | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122890 ave 122890 max 122890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122890 Ave neighs/atom = 3413.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0112549 2.6071734 29.902439) with tilt (-1.5052523 0 0) triclinic box = (0 0 0) to (3.0112549 2.6078232 29.902439) with tilt (-1.5052523 0 0) triclinic box = (0 0 0) to (3.0112549 2.6078232 29.909892) with tilt (-1.5052523 0 0) triclinic box = (0 0 0) to (3.0112549 2.6078232 29.909892) with tilt (-1.5056274 0 0) triclinic box = (0 0 0) to (3.0112549 2.6078232 29.909892) with tilt (-1.5056274 0 0) triclinic box = (0 0 0) to (3.0112549 2.6078232 29.909892) with tilt (-1.5056274 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422781 estimated absolute RMS force accuracy = 1.8289962e-05 estimated relative force accuracy = 1.2701675e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83929087 -13.634577 -76053.947 -76053.947 -84766.233 2.1447619e-09 -7.0835338e-10 -4.4303122e-09 -13.634577 -76053.947 -76053.947 -84766.233 2.1447619e-09 -7.0835338e-10 -4.4303122e-09 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 411.5% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122890 ave 122890 max 122890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122890 Ave neighs/atom = 3413.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0120053 2.6078232 29.909892) with tilt (-1.5056274 0 0) triclinic box = (0 0 0) to (3.0120053 2.6084731 29.909892) with tilt (-1.5056274 0 0) triclinic box = (0 0 0) to (3.0120053 2.6084731 29.917345) with tilt (-1.5056274 0 0) triclinic box = (0 0 0) to (3.0120053 2.6084731 29.917345) with tilt (-1.5060026 0 0) triclinic box = (0 0 0) to (3.0120053 2.6084731 29.917345) with tilt (-1.5060026 0 0) triclinic box = (0 0 0) to (3.0120053 2.6084731 29.917345) with tilt (-1.5060026 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422528 estimated absolute RMS force accuracy = 1.8295922e-05 estimated relative force accuracy = 1.2705815e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.8381192 -13.634327 -77539.321 -77539.321 -86274.942 2.5099368e-09 1.4687263e-10 -7.8735161e-10 -13.634327 -77539.321 -77539.321 -86274.942 2.5099368e-09 1.4687263e-10 -7.8735161e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122890 ave 122890 max 122890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122890 Ave neighs/atom = 3413.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0127556 2.6084731 29.917345) with tilt (-1.5060026 0 0) triclinic box = (0 0 0) to (3.0127556 2.6091229 29.917345) with tilt (-1.5060026 0 0) triclinic box = (0 0 0) to (3.0127556 2.6091229 29.924799) with tilt (-1.5060026 0 0) triclinic box = (0 0 0) to (3.0127556 2.6091229 29.924799) with tilt (-1.5063778 0 0) triclinic box = (0 0 0) to (3.0127556 2.6091229 29.924799) with tilt (-1.5063778 0 0) triclinic box = (0 0 0) to (3.0127556 2.6091229 29.924799) with tilt (-1.5063778 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422274 estimated absolute RMS force accuracy = 1.830196e-05 estimated relative force accuracy = 1.2710008e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.8369563 -13.634081 -79018.618 -79018.618 -87777.834 -2.5527545e-09 1.9466838e-10 1.9304231e-09 -13.634081 -79018.618 -79018.618 -87777.834 -2.5527545e-09 1.9466838e-10 1.9304231e-09 Loop time of 1.282e-06 on 1 procs for 0 steps with 36 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122866 ave 122866 max 122866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122866 Ave neighs/atom = 3412.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.013506 2.6091229 29.924799) with tilt (-1.5063778 0 0) triclinic box = (0 0 0) to (3.013506 2.6097728 29.924799) with tilt (-1.5063778 0 0) triclinic box = (0 0 0) to (3.013506 2.6097728 29.932252) with tilt (-1.5063778 0 0) triclinic box = (0 0 0) to (3.013506 2.6097728 29.932252) with tilt (-1.506753 0 0) triclinic box = (0 0 0) to (3.013506 2.6097728 29.932252) with tilt (-1.506753 0 0) triclinic box = (0 0 0) to (3.013506 2.6097728 29.932252) with tilt (-1.506753 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18422021 estimated absolute RMS force accuracy = 1.8308078e-05 estimated relative force accuracy = 1.2714256e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83580636 -13.633838 -80494.237 -80494.237 -89278.91 1.3983948e-09 -6.6563407e-10 -7.1267056e-10 -13.633838 -80494.237 -80494.237 -89278.91 1.3983948e-09 -6.6563407e-10 -7.1267056e-10 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122866 ave 122866 max 122866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122866 Ave neighs/atom = 3412.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0142564 2.6097728 29.932252) with tilt (-1.506753 0 0) triclinic box = (0 0 0) to (3.0142564 2.6104226 29.932252) with tilt (-1.506753 0 0) triclinic box = (0 0 0) to (3.0142564 2.6104226 29.939705) with tilt (-1.506753 0 0) triclinic box = (0 0 0) to (3.0142564 2.6104226 29.939705) with tilt (-1.5071282 0 0) triclinic box = (0 0 0) to (3.0142564 2.6104226 29.939705) with tilt (-1.5071282 0 0) triclinic box = (0 0 0) to (3.0142564 2.6104226 29.939705) with tilt (-1.5071282 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421767 estimated absolute RMS force accuracy = 1.8314275e-05 estimated relative force accuracy = 1.271856e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83464761 -13.63357 -81962.263 -81962.263 -90773.155 2.7576847e-09 1.0547932e-09 -9.3349269e-10 -13.63357 -81962.263 -81962.263 -90773.155 2.7576847e-09 1.0547932e-09 -9.3349269e-10 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122842 ave 122842 max 122842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122842 Ave neighs/atom = 3412.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0150068 2.6104226 29.939705) with tilt (-1.5071282 0 0) triclinic box = (0 0 0) to (3.0150068 2.6110724 29.939705) with tilt (-1.5071282 0 0) triclinic box = (0 0 0) to (3.0150068 2.6110724 29.947158) with tilt (-1.5071282 0 0) triclinic box = (0 0 0) to (3.0150068 2.6110724 29.947158) with tilt (-1.5075034 0 0) triclinic box = (0 0 0) to (3.0150068 2.6110724 29.947158) with tilt (-1.5075034 0 0) triclinic box = (0 0 0) to (3.0150068 2.6110724 29.947158) with tilt (-1.5075034 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421514 estimated absolute RMS force accuracy = 1.8320552e-05 estimated relative force accuracy = 1.2722919e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83348634 -13.63331 -83430.385 -83430.385 -92261.355 8.1821237e-10 -1.0737023e-11 7.4197385e-10 -13.63331 -83430.385 -83430.385 -92261.355 8.1821237e-10 -1.0737023e-11 7.4197385e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122842 ave 122842 max 122842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122842 Ave neighs/atom = 3412.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0157571 2.6110724 29.947158) with tilt (-1.5075034 0 0) triclinic box = (0 0 0) to (3.0157571 2.6117223 29.947158) with tilt (-1.5075034 0 0) triclinic box = (0 0 0) to (3.0157571 2.6117223 29.954612) with tilt (-1.5075034 0 0) triclinic box = (0 0 0) to (3.0157571 2.6117223 29.954612) with tilt (-1.5078786 0 0) triclinic box = (0 0 0) to (3.0157571 2.6117223 29.954612) with tilt (-1.5078786 0 0) triclinic box = (0 0 0) to (3.0157571 2.6117223 29.954612) with tilt (-1.5078786 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421261 estimated absolute RMS force accuracy = 1.832691e-05 estimated relative force accuracy = 1.2727335e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83232878 -13.633048 -84890.401 -84890.401 -93744.309 -3.4464232e-10 -1.1961437e-09 -1.2211433e-09 -13.633048 -84890.401 -84890.401 -93744.309 -3.4464232e-10 -1.1961437e-09 -1.2211433e-09 Loop time of 1.092e-06 on 1 procs for 0 steps with 36 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122674 ave 122674 max 122674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122674 Ave neighs/atom = 3407.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (3.0165075 2.6117223 29.954612) with tilt (-1.5078786 0 0) triclinic box = (0 0 0) to (3.0165075 2.6123721 29.954612) with tilt (-1.5078786 0 0) triclinic box = (0 0 0) to (3.0165075 2.6123721 29.962065) with tilt (-1.5078786 0 0) triclinic box = (0 0 0) to (3.0165075 2.6123721 29.962065) with tilt (-1.5082538 0 0) triclinic box = (0 0 0) to (3.0165075 2.6123721 29.962065) with tilt (-1.5082538 0 0) triclinic box = (0 0 0) to (3.0165075 2.6123721 29.962065) with tilt (-1.5082538 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18421007 estimated absolute RMS force accuracy = 1.8333349e-05 estimated relative force accuracy = 1.2731806e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.83118321 -13.632777 -86344.128 -86344.128 -95226.608 -3.922911e-09 6.0971614e-10 2.6891106e-09 -13.632777 -86344.128 -86344.128 -95226.608 -3.922911e-09 6.0971614e-10 2.6891106e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 122554 ave 122554 max 122554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 122554 Ave neighs/atom = 3404.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 26873.290609125364426 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (2.9864925 2.6123721 29.962065) with tilt (-1.5082538 0 0) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.962065) with tilt (-1.5082538 0 0) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.5082538 0 0) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) triclinic box = (0 0 0) to (2.9864925 2.5863784 29.663935) with tilt (-1.4932463 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431183 estimated absolute RMS force accuracy = 1.8133326e-05 estimated relative force accuracy = 1.2592898e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 0 -13.639909 -24274.415 -24274.415 -32071.041 1.3113025e-09 8.9835095e-10 -4.1865194e-09 -13.639909 -24274.415 -24274.415 -32071.041 1.3113025e-09 8.9835095e-10 -4.1865194e-09 55 0 -13.640567 67.493162 65.673492 -240.24203 763.25133 9.4852966e-11 -6.42817e-10 -13.640567 67.493162 65.673492 -240.24203 763.25133 9.4852966e-11 -6.42817e-10 Loop time of 0.390955 on 1 procs for 55 steps with 36 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.639909470715 -13.6405665149844 -13.6405665149844 Force two-norm initial, final = 6.7185817 0.13023345 Force max component initial, final = 4.5865376 0.12496994 Final line search alpha, max atom move = 2.5006014e-05 3.125e-06 Iterations, force evaluations = 55 61 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35009 | 0.35009 | 0.35009 | 0.0 | 89.55 Bond | 4.7534e-05 | 4.7534e-05 | 4.7534e-05 | 0.0 | 0.01 Kspace | 0.00068577 | 0.00068577 | 0.00068577 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017363 | 0.017363 | 0.017363 | 0.0 | 4.44 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3022e-05 | 4.3022e-05 | 4.3022e-05 | 0.0 | 0.01 Other | | 0.02272 | | | 5.81 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125830 ave 125830 max 125830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125830 Ave neighs/atom = 3495.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435193 estimated absolute RMS force accuracy = 1.8056645e-05 estimated relative force accuracy = 1.2539646e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 55 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 55 0.88226858 -13.640567 67.484078 65.663768 -240.19408 763.2453 -1.1577366e-09 8.7288389e-10 -13.640567 67.484078 65.663768 -240.19408 763.2453 -1.1577366e-09 8.7288389e-10 168 0.0036889226 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010738051 -0.050444531 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010738051 -0.050444531 Loop time of 0.676299 on 1 procs for 113 steps with 36 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 = -13.6405665125381 -13.6417340602398 -13.6417338756232 Force two-norm initial, final = 1.799783 0.0098037893 Force max component initial, final = 0.88226858 0.0036889226 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 113 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63681 | 0.63681 | 0.63681 | 0.0 | 94.16 Bond | 0.00012328 | 0.00012328 | 0.00012328 | 0.0 | 0.02 Kspace | 0.0015327 | 0.0015327 | 0.0015327 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034788 | 0.034788 | 0.034788 | 0.0 | 5.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003049 | | | 0.45 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.0048962171 0.0042594446 0.077313742) to (2.9666638 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0048962171 0.0042381473 0.077313742) to (2.9666638 2.5692083 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0048962171 0.0042381473 0.076927173) to (2.9666638 2.5692083 29.438688) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0048962171 0.0042381473 0.076927173) to (2.9666638 2.5692083 29.438688) with tilt (-1.4822331 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0048962171 0.0042381473 0.076927173) to (2.9666638 2.5692083 29.438688) with tilt (-1.4822331 -6.6816632e-17 1.1007728e-16) triclinic box = (0.0048962171 0.0042381473 0.076927173) to (2.9666638 2.5692083 29.438688) with tilt (-1.4822331 -6.6816632e-17 1.0952689e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844029 estimated absolute RMS force accuracy = 1.8015618e-05 estimated relative force accuracy = 1.2511154e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0061994192 -13.640744 32474.134 32469.962 40222.112 775.25271 -0.025388161 -0.029041814 -13.640744 32474.134 32469.962 40222.112 775.25271 -0.025388161 -0.029041814 Loop time of 1.213e-06 on 1 procs for 0 steps with 36 atoms 247.3% 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 | | 1.213e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130254 ave 130254 max 130254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130254 Ave neighs/atom = 3618.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0048974473 0.0042381473 0.076927173) to (2.9674092 2.5692083 29.438688) with tilt (-1.4822331 -6.6816632e-17 1.0952689e-16) triclinic box = (0.0048974473 0.0042392122 0.076927173) to (2.9674092 2.5698539 29.438688) with tilt (-1.4822331 -6.6816632e-17 1.0952689e-16) triclinic box = (0.0048974473 0.0042392122 0.076946502) to (2.9674092 2.5698539 29.446085) with tilt (-1.4822331 -6.6816632e-17 1.0952689e-16) triclinic box = (0.0048974473 0.0042392122 0.076946502) to (2.9674092 2.5698539 29.446085) with tilt (-1.4826055 -6.6816632e-17 1.0952689e-16) triclinic box = (0.0048974473 0.0042392122 0.076946502) to (2.9674092 2.5698539 29.446085) with tilt (-1.4826055 -6.683342e-17 1.0952689e-16) triclinic box = (0.0048974473 0.0042392122 0.076946502) to (2.9674092 2.5698539 29.446085) with tilt (-1.4826055 -6.683342e-17 1.0955441e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440035 estimated absolute RMS force accuracy = 1.8017255e-05 estimated relative force accuracy = 1.2512291e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0058862967 -13.64084 30641.614 30637.072 38347.39 776.58921 0.018858058 -0.060358453 -13.64084 30641.614 30637.072 38347.39 776.58921 0.018858058 -0.060358453 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130166 Ave neighs/atom = 3615.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0048986775 0.0042392122 0.076946502) to (2.9681546 2.5698539 29.446085) with tilt (-1.4826055 -6.683342e-17 1.0955441e-16) triclinic box = (0.0048986775 0.0042402771 0.076946502) to (2.9681546 2.5704994 29.446085) with tilt (-1.4826055 -6.683342e-17 1.0955441e-16) triclinic box = (0.0048986775 0.0042402771 0.07696583) to (2.9681546 2.5704994 29.453481) with tilt (-1.4826055 -6.683342e-17 1.0955441e-16) triclinic box = (0.0048986775 0.0042402771 0.07696583) to (2.9681546 2.5704994 29.453481) with tilt (-1.4829779 -6.683342e-17 1.0955441e-16) triclinic box = (0.0048986775 0.0042402771 0.07696583) to (2.9681546 2.5704994 29.453481) with tilt (-1.4829779 -6.6850208e-17 1.0955441e-16) triclinic box = (0.0048986775 0.0042402771 0.07696583) to (2.9681546 2.5704994 29.453481) with tilt (-1.4829779 -6.6850208e-17 1.0958193e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843978 estimated absolute RMS force accuracy = 1.8018934e-05 estimated relative force accuracy = 1.2513457e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0055810554 -13.640942 28811.433 28807.895 36473.9 774.55656 -0.037025775 -0.025038364 -13.640942 28811.433 28807.895 36473.9 774.55656 -0.037025775 -0.025038364 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129898 ave 129898 max 129898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129898 Ave neighs/atom = 3608.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0048999077 0.0042402771 0.07696583) to (2.9689 2.5704994 29.453481) with tilt (-1.4829779 -6.6850208e-17 1.0958193e-16) triclinic box = (0.0048999077 0.0042413419 0.07696583) to (2.9689 2.5711449 29.453481) with tilt (-1.4829779 -6.6850208e-17 1.0958193e-16) triclinic box = (0.0048999077 0.0042413419 0.076985158) to (2.9689 2.5711449 29.460878) with tilt (-1.4829779 -6.6850208e-17 1.0958193e-16) triclinic box = (0.0048999077 0.0042413419 0.076985158) to (2.9689 2.5711449 29.460878) with tilt (-1.4833503 -6.6850208e-17 1.0958193e-16) triclinic box = (0.0048999077 0.0042413419 0.076985158) to (2.9689 2.5711449 29.460878) with tilt (-1.4833503 -6.6866996e-17 1.0958193e-16) triclinic box = (0.0048999077 0.0042413419 0.076985158) to (2.9689 2.5711449 29.460878) with tilt (-1.4833503 -6.6866996e-17 1.0960945e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439524 estimated absolute RMS force accuracy = 1.8020655e-05 estimated relative force accuracy = 1.2514652e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0052841781 -13.641029 26989.851 26986.418 34609.856 771.61426 -0.010417147 0.029319464 -13.641029 26989.851 26986.418 34609.856 771.61426 -0.010417147 0.029319464 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129736 ave 129736 max 129736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129736 Ave neighs/atom = 3603.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049011379 0.0042413419 0.076985158) to (2.9696454 2.5711449 29.460878) with tilt (-1.4833503 -6.6866996e-17 1.0960945e-16) triclinic box = (0.0049011379 0.0042424068 0.076985158) to (2.9696454 2.5717905 29.460878) with tilt (-1.4833503 -6.6866996e-17 1.0960945e-16) triclinic box = (0.0049011379 0.0042424068 0.077004487) to (2.9696454 2.5717905 29.468275) with tilt (-1.4833503 -6.6866996e-17 1.0960945e-16) triclinic box = (0.0049011379 0.0042424068 0.077004487) to (2.9696454 2.5717905 29.468275) with tilt (-1.4837228 -6.6866996e-17 1.0960945e-16) triclinic box = (0.0049011379 0.0042424068 0.077004487) to (2.9696454 2.5717905 29.468275) with tilt (-1.4837228 -6.6883784e-17 1.0960945e-16) triclinic box = (0.0049011379 0.0042424068 0.077004487) to (2.9696454 2.5717905 29.468275) with tilt (-1.4837228 -6.6883784e-17 1.0963697e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439269 estimated absolute RMS force accuracy = 1.8022417e-05 estimated relative force accuracy = 1.2515876e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0049831085 -13.641109 25175.949 25171.074 32752.166 772.96311 0.020463624 -0.0093255245 -13.641109 25175.949 25171.074 32752.166 772.96311 0.020463624 -0.0093255245 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129472 ave 129472 max 129472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129472 Ave neighs/atom = 3596.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049023681 0.0042424068 0.077004487) to (2.9703908 2.5717905 29.468275) with tilt (-1.4837228 -6.6883784e-17 1.0963697e-16) triclinic box = (0.0049023681 0.0042434716 0.077004487) to (2.9703908 2.572436 29.468275) with tilt (-1.4837228 -6.6883784e-17 1.0963697e-16) triclinic box = (0.0049023681 0.0042434716 0.077023815) to (2.9703908 2.572436 29.475671) with tilt (-1.4837228 -6.6883784e-17 1.0963697e-16) triclinic box = (0.0049023681 0.0042434716 0.077023815) to (2.9703908 2.572436 29.475671) with tilt (-1.4840952 -6.6883784e-17 1.0963697e-16) triclinic box = (0.0049023681 0.0042434716 0.077023815) to (2.9703908 2.572436 29.475671) with tilt (-1.4840952 -6.6900572e-17 1.0963697e-16) triclinic box = (0.0049023681 0.0042434716 0.077023815) to (2.9703908 2.572436 29.475671) with tilt (-1.4840952 -6.6900572e-17 1.0966449e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439014 estimated absolute RMS force accuracy = 1.8024222e-05 estimated relative force accuracy = 1.2517129e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0046728685 -13.64119 23363.435 23361.504 30905.547 772.28157 0.020670698 0.05522054 -13.64119 23363.435 23361.504 30905.547 772.28157 0.020670698 0.05522054 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 446.4% 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 | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129110 ave 129110 max 129110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129110 Ave neighs/atom = 3586.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049035984 0.0042434716 0.077023815) to (2.9711362 2.572436 29.475671) with tilt (-1.4840952 -6.6900572e-17 1.0966449e-16) triclinic box = (0.0049035984 0.0042445365 0.077023815) to (2.9711362 2.5730815 29.475671) with tilt (-1.4840952 -6.6900572e-17 1.0966449e-16) triclinic box = (0.0049035984 0.0042445365 0.077043144) to (2.9711362 2.5730815 29.483068) with tilt (-1.4840952 -6.6900572e-17 1.0966449e-16) triclinic box = (0.0049035984 0.0042445365 0.077043144) to (2.9711362 2.5730815 29.483068) with tilt (-1.4844676 -6.6900572e-17 1.0966449e-16) triclinic box = (0.0049035984 0.0042445365 0.077043144) to (2.9711362 2.5730815 29.483068) with tilt (-1.4844676 -6.691736e-17 1.0966449e-16) triclinic box = (0.0049035984 0.0042445365 0.077043144) to (2.9711362 2.5730815 29.483068) with tilt (-1.4844676 -6.691736e-17 1.09692e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438759 estimated absolute RMS force accuracy = 1.802607e-05 estimated relative force accuracy = 1.2518413e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0043773204 -13.641259 21559.16 21554.82 29060.925 770.74072 -0.045800031 -0.00028350832 -13.641259 21559.16 21554.82 29060.925 770.74072 -0.045800031 -0.00028350832 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128762 ave 128762 max 128762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128762 Ave neighs/atom = 3576.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049048286 0.0042445365 0.077043144) to (2.9718816 2.5730815 29.483068) with tilt (-1.4844676 -6.691736e-17 1.09692e-16) triclinic box = (0.0049048286 0.0042456014 0.077043144) to (2.9718816 2.573727 29.483068) with tilt (-1.4844676 -6.691736e-17 1.09692e-16) triclinic box = (0.0049048286 0.0042456014 0.077062472) to (2.9718816 2.573727 29.490465) with tilt (-1.4844676 -6.691736e-17 1.09692e-16) triclinic box = (0.0049048286 0.0042456014 0.077062472) to (2.9718816 2.573727 29.490465) with tilt (-1.48484 -6.691736e-17 1.09692e-16) triclinic box = (0.0049048286 0.0042456014 0.077062472) to (2.9718816 2.573727 29.490465) with tilt (-1.48484 -6.6934149e-17 1.09692e-16) triclinic box = (0.0049048286 0.0042456014 0.077062472) to (2.9718816 2.573727 29.490465) with tilt (-1.48484 -6.6934149e-17 1.0971952e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438504 estimated absolute RMS force accuracy = 1.8027961e-05 estimated relative force accuracy = 1.2519726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0040715303 -13.641333 19760.24 19756.852 27218.343 768.44349 -0.044045441 0.0134365 -13.641333 19760.24 19756.852 27218.343 768.44349 -0.044045441 0.0134365 Loop time of 7.12e-07 on 1 procs for 0 steps with 36 atoms 280.9% 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 | | 7.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128522 ave 128522 max 128522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128522 Ave neighs/atom = 3570.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049060588 0.0042456014 0.077062472) to (2.972627 2.573727 29.490465) with tilt (-1.48484 -6.6934149e-17 1.0971952e-16) triclinic box = (0.0049060588 0.0042466662 0.077062472) to (2.972627 2.5743726 29.490465) with tilt (-1.48484 -6.6934149e-17 1.0971952e-16) triclinic box = (0.0049060588 0.0042466662 0.077081801) to (2.972627 2.5743726 29.497861) with tilt (-1.48484 -6.6934149e-17 1.0971952e-16) triclinic box = (0.0049060588 0.0042466662 0.077081801) to (2.972627 2.5743726 29.497861) with tilt (-1.4852124 -6.6934149e-17 1.0971952e-16) triclinic box = (0.0049060588 0.0042466662 0.077081801) to (2.972627 2.5743726 29.497861) with tilt (-1.4852124 -6.6950937e-17 1.0971952e-16) triclinic box = (0.0049060588 0.0042466662 0.077081801) to (2.972627 2.5743726 29.497861) with tilt (-1.4852124 -6.6950937e-17 1.0974704e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438249 estimated absolute RMS force accuracy = 1.8029895e-05 estimated relative force accuracy = 1.2521069e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.003796422 -13.641392 17967.261 17964.237 25386.244 769.20777 -0.0077317038 -0.0020847945 -13.641392 17967.261 17964.237 25386.244 769.20777 -0.0077317038 -0.0020847945 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.004907289 0.0042466662 0.077081801) to (2.9733724 2.5743726 29.497861) with tilt (-1.4852124 -6.6950937e-17 1.0974704e-16) triclinic box = (0.004907289 0.0042477311 0.077081801) to (2.9733724 2.5750181 29.497861) with tilt (-1.4852124 -6.6950937e-17 1.0974704e-16) triclinic box = (0.004907289 0.0042477311 0.077101129) to (2.9733724 2.5750181 29.505258) with tilt (-1.4852124 -6.6950937e-17 1.0974704e-16) triclinic box = (0.004907289 0.0042477311 0.077101129) to (2.9733724 2.5750181 29.505258) with tilt (-1.4855849 -6.6950937e-17 1.0974704e-16) triclinic box = (0.004907289 0.0042477311 0.077101129) to (2.9733724 2.5750181 29.505258) with tilt (-1.4855849 -6.6967725e-17 1.0974704e-16) triclinic box = (0.004907289 0.0042477311 0.077101129) to (2.9733724 2.5750181 29.505258) with tilt (-1.4855849 -6.6967725e-17 1.0977456e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437994 estimated absolute RMS force accuracy = 1.8031873e-05 estimated relative force accuracy = 1.2522443e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037940862 -13.641447 16179.35 16175.678 23558.497 769.13302 0.046295373 0.039086123 -13.641447 16179.35 16175.678 23558.497 769.13302 0.046295373 0.039086123 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049085192 0.0042477311 0.077101129) to (2.9741177 2.5750181 29.505258) with tilt (-1.4855849 -6.6967725e-17 1.0977456e-16) triclinic box = (0.0049085192 0.0042487959 0.077101129) to (2.9741177 2.5756636 29.505258) with tilt (-1.4855849 -6.6967725e-17 1.0977456e-16) triclinic box = (0.0049085192 0.0042487959 0.077120457) to (2.9741177 2.5756636 29.512655) with tilt (-1.4855849 -6.6967725e-17 1.0977456e-16) triclinic box = (0.0049085192 0.0042487959 0.077120457) to (2.9741177 2.5756636 29.512655) with tilt (-1.4859573 -6.6967725e-17 1.0977456e-16) triclinic box = (0.0049085192 0.0042487959 0.077120457) to (2.9741177 2.5756636 29.512655) with tilt (-1.4859573 -6.6984513e-17 1.0977456e-16) triclinic box = (0.0049085192 0.0042487959 0.077120457) to (2.9741177 2.5756636 29.512655) with tilt (-1.4859573 -6.6984513e-17 1.0980208e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437739 estimated absolute RMS force accuracy = 1.8033896e-05 estimated relative force accuracy = 1.2523848e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037728058 -13.641506 14395.044 14391.163 21732.162 765.40179 -0.010729628 0.022841873 -13.641506 14395.044 14391.163 21732.162 765.40179 -0.010729628 0.022841873 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128122 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 3558.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049097494 0.0042487959 0.077120457) to (2.9748631 2.5756636 29.512655) with tilt (-1.4859573 -6.6984513e-17 1.0980208e-16) triclinic box = (0.0049097494 0.0042498608 0.077120457) to (2.9748631 2.5763092 29.512655) with tilt (-1.4859573 -6.6984513e-17 1.0980208e-16) triclinic box = (0.0049097494 0.0042498608 0.077139786) to (2.9748631 2.5763092 29.520051) with tilt (-1.4859573 -6.6984513e-17 1.0980208e-16) triclinic box = (0.0049097494 0.0042498608 0.077139786) to (2.9748631 2.5763092 29.520051) with tilt (-1.4863297 -6.6984513e-17 1.0980208e-16) triclinic box = (0.0049097494 0.0042498608 0.077139786) to (2.9748631 2.5763092 29.520051) with tilt (-1.4863297 -6.7001301e-17 1.0980208e-16) triclinic box = (0.0049097494 0.0042498608 0.077139786) to (2.9748631 2.5763092 29.520051) with tilt (-1.4863297 -6.7001301e-17 1.098296e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437484 estimated absolute RMS force accuracy = 1.8035963e-05 estimated relative force accuracy = 1.2525283e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0039525683 -13.641547 12619.243 12616.195 19914.393 766.27981 0.0040509138 0.0030745005 -13.641547 12619.243 12616.195 19914.393 766.27981 0.0040509138 0.0030745005 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049109796 0.0042498608 0.077139786) to (2.9756085 2.5763092 29.520051) with tilt (-1.4863297 -6.7001301e-17 1.098296e-16) triclinic box = (0.0049109796 0.0042509257 0.077139786) to (2.9756085 2.5769547 29.520051) with tilt (-1.4863297 -6.7001301e-17 1.098296e-16) triclinic box = (0.0049109796 0.0042509257 0.077159114) to (2.9756085 2.5769547 29.527448) with tilt (-1.4863297 -6.7001301e-17 1.098296e-16) triclinic box = (0.0049109796 0.0042509257 0.077159114) to (2.9756085 2.5769547 29.527448) with tilt (-1.4867021 -6.7001301e-17 1.098296e-16) triclinic box = (0.0049109796 0.0042509257 0.077159114) to (2.9756085 2.5769547 29.527448) with tilt (-1.4867021 -6.7018089e-17 1.098296e-16) triclinic box = (0.0049109796 0.0042509257 0.077159114) to (2.9756085 2.5769547 29.527448) with tilt (-1.4867021 -6.7018089e-17 1.0985712e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437229 estimated absolute RMS force accuracy = 1.8038076e-05 estimated relative force accuracy = 1.252675e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0039520314 -13.641588 10847.059 10843.027 18104.723 766.70969 -0.021841603 -0.033651965 -13.641588 10847.059 10843.027 18104.723 766.70969 -0.021841603 -0.033651965 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049122098 0.0042509257 0.077159114) to (2.9763539 2.5769547 29.527448) with tilt (-1.4867021 -6.7018089e-17 1.0985712e-16) triclinic box = (0.0049122098 0.0042519905 0.077159114) to (2.9763539 2.5776002 29.527448) with tilt (-1.4867021 -6.7018089e-17 1.0985712e-16) triclinic box = (0.0049122098 0.0042519905 0.077178443) to (2.9763539 2.5776002 29.534845) with tilt (-1.4867021 -6.7018089e-17 1.0985712e-16) triclinic box = (0.0049122098 0.0042519905 0.077178443) to (2.9763539 2.5776002 29.534845) with tilt (-1.4870745 -6.7018089e-17 1.0985712e-16) triclinic box = (0.0049122098 0.0042519905 0.077178443) to (2.9763539 2.5776002 29.534845) with tilt (-1.4870745 -6.7034877e-17 1.0985712e-16) triclinic box = (0.0049122098 0.0042519905 0.077178443) to (2.9763539 2.5776002 29.534845) with tilt (-1.4870745 -6.7034877e-17 1.0988464e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436974 estimated absolute RMS force accuracy = 1.8040234e-05 estimated relative force accuracy = 1.2528249e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037429954 -13.641628 9079.9752 9076.6536 16299.199 763.86995 -0.019961417 0.014865123 -13.641628 9079.9752 9076.6536 16299.199 763.86995 -0.019961417 0.014865123 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00491344 0.0042519905 0.077178443) to (2.9770993 2.5776002 29.534845) with tilt (-1.4870745 -6.7034877e-17 1.0988464e-16) triclinic box = (0.00491344 0.0042530554 0.077178443) to (2.9770993 2.5782458 29.534845) with tilt (-1.4870745 -6.7034877e-17 1.0988464e-16) triclinic box = (0.00491344 0.0042530554 0.077197771) to (2.9770993 2.5782458 29.542241) with tilt (-1.4870745 -6.7034877e-17 1.0988464e-16) triclinic box = (0.00491344 0.0042530554 0.077197771) to (2.9770993 2.5782458 29.542241) with tilt (-1.487447 -6.7034877e-17 1.0988464e-16) triclinic box = (0.00491344 0.0042530554 0.077197771) to (2.9770993 2.5782458 29.542241) with tilt (-1.487447 -6.7051665e-17 1.0988464e-16) triclinic box = (0.00491344 0.0042530554 0.077197771) to (2.9770993 2.5782458 29.542241) with tilt (-1.487447 -6.7051665e-17 1.0991216e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843672 estimated absolute RMS force accuracy = 1.8042437e-05 estimated relative force accuracy = 1.2529779e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0032293131 -13.641659 7320.9408 7316.9412 14500.536 762.27117 0.032023807 -0.015591576 -13.641659 7320.9408 7316.9412 14500.536 762.27117 0.032023807 -0.015591576 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127846 ave 127846 max 127846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127846 Ave neighs/atom = 3551.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049146702 0.0042530554 0.077197771) to (2.9778447 2.5782458 29.542241) with tilt (-1.487447 -6.7051665e-17 1.0991216e-16) triclinic box = (0.0049146702 0.0042541203 0.077197771) to (2.9778447 2.5788913 29.542241) with tilt (-1.487447 -6.7051665e-17 1.0991216e-16) triclinic box = (0.0049146702 0.0042541203 0.0772171) to (2.9778447 2.5788913 29.549638) with tilt (-1.487447 -6.7051665e-17 1.0991216e-16) triclinic box = (0.0049146702 0.0042541203 0.0772171) to (2.9778447 2.5788913 29.549638) with tilt (-1.4878194 -6.7051665e-17 1.0991216e-16) triclinic box = (0.0049146702 0.0042541203 0.0772171) to (2.9778447 2.5788913 29.549638) with tilt (-1.4878194 -6.7068453e-17 1.0991216e-16) triclinic box = (0.0049146702 0.0042541203 0.0772171) to (2.9778447 2.5788913 29.549638) with tilt (-1.4878194 -6.7068453e-17 1.0993968e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436465 estimated absolute RMS force accuracy = 1.8044687e-05 estimated relative force accuracy = 1.2531342e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037440243 -13.641684 5567.0175 5563.6241 12709.829 762.03452 -0.037068688 0.0019875481 -13.641684 5567.0175 5563.6241 12709.829 762.03452 -0.037068688 0.0019875481 Loop time of 8.41e-07 on 1 procs for 0 steps with 36 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127806 ave 127806 max 127806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127806 Ave neighs/atom = 3550.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049159004 0.0042541203 0.0772171) to (2.9785901 2.5788913 29.549638) with tilt (-1.4878194 -6.7068453e-17 1.0993968e-16) triclinic box = (0.0049159004 0.0042551851 0.0772171) to (2.9785901 2.5795368 29.549638) with tilt (-1.4878194 -6.7068453e-17 1.0993968e-16) triclinic box = (0.0049159004 0.0042551851 0.077236428) to (2.9785901 2.5795368 29.557035) with tilt (-1.4878194 -6.7068453e-17 1.0993968e-16) triclinic box = (0.0049159004 0.0042551851 0.077236428) to (2.9785901 2.5795368 29.557035) with tilt (-1.4881918 -6.7068453e-17 1.0993968e-16) triclinic box = (0.0049159004 0.0042551851 0.077236428) to (2.9785901 2.5795368 29.557035) with tilt (-1.4881918 -6.7085241e-17 1.0993968e-16) triclinic box = (0.0049159004 0.0042551851 0.077236428) to (2.9785901 2.5795368 29.557035) with tilt (-1.4881918 -6.7085241e-17 1.099672e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436211 estimated absolute RMS force accuracy = 1.8046984e-05 estimated relative force accuracy = 1.2532937e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037380277 -13.641703 3817.6471 3814.2411 10922.412 762.25219 -0.0076934205 0.014444038 -13.641703 3817.6471 3814.2411 10922.412 762.25219 -0.0076934205 0.014444038 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127750 ave 127750 max 127750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127750 Ave neighs/atom = 3548.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049171306 0.0042551851 0.077236428) to (2.9793355 2.5795368 29.557035) with tilt (-1.4881918 -6.7085241e-17 1.099672e-16) triclinic box = (0.0049171306 0.00425625 0.077236428) to (2.9793355 2.5801823 29.557035) with tilt (-1.4881918 -6.7085241e-17 1.099672e-16) triclinic box = (0.0049171306 0.00425625 0.077255756) to (2.9793355 2.5801823 29.564431) with tilt (-1.4881918 -6.7085241e-17 1.099672e-16) triclinic box = (0.0049171306 0.00425625 0.077255756) to (2.9793355 2.5801823 29.564431) with tilt (-1.4885642 -6.7085241e-17 1.099672e-16) triclinic box = (0.0049171306 0.00425625 0.077255756) to (2.9793355 2.5801823 29.564431) with tilt (-1.4885642 -6.710203e-17 1.099672e-16) triclinic box = (0.0049171306 0.00425625 0.077255756) to (2.9793355 2.5801823 29.564431) with tilt (-1.4885642 -6.710203e-17 1.0999472e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435956 estimated absolute RMS force accuracy = 1.8049328e-05 estimated relative force accuracy = 1.2534564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037141132 -13.64172 2073.3239 2070.677 9138.737 759.99411 -0.016259707 0.052785136 -13.64172 2073.3239 2070.677 9138.737 759.99411 -0.016259707 0.052785136 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 3546.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049183608 0.00425625 0.077255756) to (2.9800809 2.5801823 29.564431) with tilt (-1.4885642 -6.710203e-17 1.0999472e-16) triclinic box = (0.0049183608 0.0042573148 0.077255756) to (2.9800809 2.5808279 29.564431) with tilt (-1.4885642 -6.710203e-17 1.0999472e-16) triclinic box = (0.0049183608 0.0042573148 0.077275085) to (2.9800809 2.5808279 29.571828) with tilt (-1.4885642 -6.710203e-17 1.0999472e-16) triclinic box = (0.0049183608 0.0042573148 0.077275085) to (2.9800809 2.5808279 29.571828) with tilt (-1.4889366 -6.710203e-17 1.0999472e-16) triclinic box = (0.0049183608 0.0042573148 0.077275085) to (2.9800809 2.5808279 29.571828) with tilt (-1.4889366 -6.7118818e-17 1.0999472e-16) triclinic box = (0.0049183608 0.0042573148 0.077275085) to (2.9800809 2.5808279 29.571828) with tilt (-1.4889366 -6.7118818e-17 1.1002224e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435702 estimated absolute RMS force accuracy = 1.8051719e-05 estimated relative force accuracy = 1.2536225e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0032270597 -13.641725 336.98019 333.53833 7363.0754 758.60462 -0.014291077 -0.028818628 -13.641725 336.98019 333.53833 7363.0754 758.60462 -0.014291077 -0.028818628 Loop time of 8.32e-07 on 1 procs for 0 steps with 36 atoms 120.2% 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 | | 8.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127554 ave 127554 max 127554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127554 Ave neighs/atom = 3543.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.004919591 0.0042573148 0.077275085) to (2.9808263 2.5808279 29.571828) with tilt (-1.4889366 -6.7118818e-17 1.1002224e-16) triclinic box = (0.004919591 0.0042583797 0.077275085) to (2.9808263 2.5814734 29.571828) with tilt (-1.4889366 -6.7118818e-17 1.1002224e-16) triclinic box = (0.004919591 0.0042583797 0.077294413) to (2.9808263 2.5814734 29.579225) with tilt (-1.4889366 -6.7118818e-17 1.1002224e-16) triclinic box = (0.004919591 0.0042583797 0.077294413) to (2.9808263 2.5814734 29.579225) with tilt (-1.4893091 -6.7118818e-17 1.1002224e-16) triclinic box = (0.004919591 0.0042583797 0.077294413) to (2.9808263 2.5814734 29.579225) with tilt (-1.4893091 -6.7135606e-17 1.1002224e-16) triclinic box = (0.004919591 0.0042583797 0.077294413) to (2.9808263 2.5814734 29.579225) with tilt (-1.4893091 -6.7135606e-17 1.1004976e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435447 estimated absolute RMS force accuracy = 1.8054157e-05 estimated relative force accuracy = 1.2537918e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0037059881 -13.641735 -1394.8012 -1399.2195 5591.7064 759.42698 0.024232064 -0.029167858 -13.641735 -1394.8012 -1399.2195 5591.7064 759.42698 0.024232064 -0.029167858 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 277.0% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 3541.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049208212 0.0042583797 0.077294413) to (2.9815717 2.5814734 29.579225) with tilt (-1.4893091 -6.7135606e-17 1.1004976e-16) triclinic box = (0.0049208212 0.0042594446 0.077294413) to (2.9815717 2.5821189 29.579225) with tilt (-1.4893091 -6.7135606e-17 1.1004976e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4893091 -6.7135606e-17 1.1004976e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7135606e-17 1.1004976e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1004976e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435193 estimated absolute RMS force accuracy = 1.8056645e-05 estimated relative force accuracy = 1.2539646e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0036889227 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010737997 -0.050444443 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010737997 -0.050444443 Loop time of 1.013e-06 on 1 procs for 0 steps with 36 atoms 296.2% 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 | | 1.013e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127402 ave 127402 max 127402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127402 Ave neighs/atom = 3538.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049220514 0.0042594446 0.077313742) to (2.9823171 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0049220514 0.0042605094 0.077313742) to (2.9823171 2.5827645 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0049220514 0.0042605094 0.07733307) to (2.9823171 2.5827645 29.594018) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0049220514 0.0042605094 0.07733307) to (2.9823171 2.5827645 29.594018) with tilt (-1.4900539 -6.7152394e-17 1.1007728e-16) triclinic box = (0.0049220514 0.0042605094 0.07733307) to (2.9823171 2.5827645 29.594018) with tilt (-1.4900539 -6.7169182e-17 1.1007728e-16) triclinic box = (0.0049220514 0.0042605094 0.07733307) to (2.9823171 2.5827645 29.594018) with tilt (-1.4900539 -6.7169182e-17 1.1010479e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434939 estimated absolute RMS force accuracy = 1.805918e-05 estimated relative force accuracy = 1.2541407e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0036707713 -13.64173 -4844.0799 -4848.0329 2072.2605 756.76672 0.0021596332 -0.028803726 -13.64173 -4844.0799 -4848.0329 2072.2605 756.76672 0.0021596332 -0.028803726 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127222 ave 127222 max 127222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127222 Ave neighs/atom = 3533.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049232816 0.0042605094 0.07733307) to (2.9830625 2.5827645 29.594018) with tilt (-1.4900539 -6.7169182e-17 1.1010479e-16) triclinic box = (0.0049232816 0.0042615743 0.07733307) to (2.9830625 2.58341 29.594018) with tilt (-1.4900539 -6.7169182e-17 1.1010479e-16) triclinic box = (0.0049232816 0.0042615743 0.077352399) to (2.9830625 2.58341 29.601415) with tilt (-1.4900539 -6.7169182e-17 1.1010479e-16) triclinic box = (0.0049232816 0.0042615743 0.077352399) to (2.9830625 2.58341 29.601415) with tilt (-1.4904263 -6.7169182e-17 1.1010479e-16) triclinic box = (0.0049232816 0.0042615743 0.077352399) to (2.9830625 2.58341 29.601415) with tilt (-1.4904263 -6.718597e-17 1.1010479e-16) triclinic box = (0.0049232816 0.0042615743 0.077352399) to (2.9830625 2.58341 29.601415) with tilt (-1.4904263 -6.718597e-17 1.1013231e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434685 estimated absolute RMS force accuracy = 1.8061765e-05 estimated relative force accuracy = 1.2543202e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0036699192 -13.641721 -6561.8114 -6566.0866 316.44475 756.36183 0.024574975 -0.04612734 -13.641721 -6561.8114 -6566.0866 316.44475 756.36183 0.024574975 -0.04612734 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 atoms 384.1% 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049245118 0.0042615743 0.077352399) to (2.9838079 2.58341 29.601415) with tilt (-1.4904263 -6.718597e-17 1.1013231e-16) triclinic box = (0.0049245118 0.0042626391 0.077352399) to (2.9838079 2.5840555 29.601415) with tilt (-1.4904263 -6.718597e-17 1.1013231e-16) triclinic box = (0.0049245118 0.0042626391 0.077371727) to (2.9838079 2.5840555 29.608811) with tilt (-1.4904263 -6.718597e-17 1.1013231e-16) triclinic box = (0.0049245118 0.0042626391 0.077371727) to (2.9838079 2.5840555 29.608811) with tilt (-1.4907988 -6.718597e-17 1.1013231e-16) triclinic box = (0.0049245118 0.0042626391 0.077371727) to (2.9838079 2.5840555 29.608811) with tilt (-1.4907988 -6.7202758e-17 1.1013231e-16) triclinic box = (0.0049245118 0.0042626391 0.077371727) to (2.9838079 2.5840555 29.608811) with tilt (-1.4907988 -6.7202758e-17 1.1015983e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843443 estimated absolute RMS force accuracy = 1.8064399e-05 estimated relative force accuracy = 1.2545031e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0044048722 -13.641705 -8274.2892 -8276.8128 -1435.707 756.36149 0.037618369 -0.055083926 -13.641705 -8274.2892 -8276.8128 -1435.707 756.36149 0.037618369 -0.055083926 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127062 ave 127062 max 127062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127062 Ave neighs/atom = 3529.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.004925742 0.0042626391 0.077371727) to (2.9845533 2.5840555 29.608811) with tilt (-1.4907988 -6.7202758e-17 1.1015983e-16) triclinic box = (0.004925742 0.004263704 0.077371727) to (2.9845533 2.584701 29.608811) with tilt (-1.4907988 -6.7202758e-17 1.1015983e-16) triclinic box = (0.004925742 0.004263704 0.077391056) to (2.9845533 2.584701 29.616208) with tilt (-1.4907988 -6.7202758e-17 1.1015983e-16) triclinic box = (0.004925742 0.004263704 0.077391056) to (2.9845533 2.584701 29.616208) with tilt (-1.4911712 -6.7202758e-17 1.1015983e-16) triclinic box = (0.004925742 0.004263704 0.077391056) to (2.9845533 2.584701 29.616208) with tilt (-1.4911712 -6.7219546e-17 1.1015983e-16) triclinic box = (0.004925742 0.004263704 0.077391056) to (2.9845533 2.584701 29.616208) with tilt (-1.4911712 -6.7219546e-17 1.1018735e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434176 estimated absolute RMS force accuracy = 1.8067084e-05 estimated relative force accuracy = 1.2546895e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0036371603 -13.641686 -9981.7491 -9985.1428 -3176.5936 754.38978 -0.028278283 -0.040341232 -13.641686 -9981.7491 -9985.1428 -3176.5936 754.38978 -0.028278283 -0.040341232 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126906 ave 126906 max 126906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126906 Ave neighs/atom = 3525.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049269723 0.004263704 0.077391056) to (2.9852986 2.584701 29.616208) with tilt (-1.4911712 -6.7219546e-17 1.1018735e-16) triclinic box = (0.0049269723 0.0042647689 0.077391056) to (2.9852986 2.5853466 29.616208) with tilt (-1.4911712 -6.7219546e-17 1.1018735e-16) triclinic box = (0.0049269723 0.0042647689 0.077410384) to (2.9852986 2.5853466 29.623605) with tilt (-1.4911712 -6.7219546e-17 1.1018735e-16) triclinic box = (0.0049269723 0.0042647689 0.077410384) to (2.9852986 2.5853466 29.623605) with tilt (-1.4915436 -6.7219546e-17 1.1018735e-16) triclinic box = (0.0049269723 0.0042647689 0.077410384) to (2.9852986 2.5853466 29.623605) with tilt (-1.4915436 -6.7236334e-17 1.1018735e-16) triclinic box = (0.0049269723 0.0042647689 0.077410384) to (2.9852986 2.5853466 29.623605) with tilt (-1.4915436 -6.7236334e-17 1.1021487e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433922 estimated absolute RMS force accuracy = 1.8069818e-05 estimated relative force accuracy = 1.2548794e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.003625328 -13.641662 -11683.339 -11688.915 -4916.9056 754.93205 0.015839223 -0.067003822 -13.641662 -11683.339 -11688.915 -4916.9056 754.93205 0.015839223 -0.067003822 Loop time of 6.42e-07 on 1 procs for 0 steps with 36 atoms 467.3% 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 | | 6.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049282025 0.0042647689 0.077410384) to (2.986044 2.5853466 29.623605) with tilt (-1.4915436 -6.7236334e-17 1.1021487e-16) triclinic box = (0.0049282025 0.0042658337 0.077410384) to (2.986044 2.5859921 29.623605) with tilt (-1.4915436 -6.7236334e-17 1.1021487e-16) triclinic box = (0.0049282025 0.0042658337 0.077429712) to (2.986044 2.5859921 29.631001) with tilt (-1.4915436 -6.7236334e-17 1.1021487e-16) triclinic box = (0.0049282025 0.0042658337 0.077429712) to (2.986044 2.5859921 29.631001) with tilt (-1.491916 -6.7236334e-17 1.1021487e-16) triclinic box = (0.0049282025 0.0042658337 0.077429712) to (2.986044 2.5859921 29.631001) with tilt (-1.491916 -6.7253122e-17 1.1021487e-16) triclinic box = (0.0049282025 0.0042658337 0.077429712) to (2.986044 2.5859921 29.631001) with tilt (-1.491916 -6.7253122e-17 1.1024239e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433668 estimated absolute RMS force accuracy = 1.8072603e-05 estimated relative force accuracy = 1.2550728e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0043784138 -13.641635 -13386.167 -13389.257 -6647.4066 756.20013 -0.019075371 0.01828958 -13.641635 -13386.167 -13389.257 -6647.4066 756.20013 -0.019075371 0.01828958 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 404.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049294327 0.0042658337 0.077429712) to (2.9867894 2.5859921 29.631001) with tilt (-1.491916 -6.7253122e-17 1.1024239e-16) triclinic box = (0.0049294327 0.0042668986 0.077429712) to (2.9867894 2.5866376 29.631001) with tilt (-1.491916 -6.7253122e-17 1.1024239e-16) triclinic box = (0.0049294327 0.0042668986 0.077449041) to (2.9867894 2.5866376 29.638398) with tilt (-1.491916 -6.7253122e-17 1.1024239e-16) triclinic box = (0.0049294327 0.0042668986 0.077449041) to (2.9867894 2.5866376 29.638398) with tilt (-1.4922884 -6.7253122e-17 1.1024239e-16) triclinic box = (0.0049294327 0.0042668986 0.077449041) to (2.9867894 2.5866376 29.638398) with tilt (-1.4922884 -6.7269911e-17 1.1024239e-16) triclinic box = (0.0049294327 0.0042668986 0.077449041) to (2.9867894 2.5866376 29.638398) with tilt (-1.4922884 -6.7269911e-17 1.1026991e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433415 estimated absolute RMS force accuracy = 1.807544e-05 estimated relative force accuracy = 1.2552698e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0036055598 -13.641598 -15077.219 -15080.36 -8370.7159 751.85916 -0.028618949 0.054216208 -13.641598 -15077.219 -15080.36 -8370.7159 751.85916 -0.028618949 0.054216208 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126490 ave 126490 max 126490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126490 Ave neighs/atom = 3513.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049306629 0.0042668986 0.077449041) to (2.9875348 2.5866376 29.638398) with tilt (-1.4922884 -6.7269911e-17 1.1026991e-16) triclinic box = (0.0049306629 0.0042679634 0.077449041) to (2.9875348 2.5872832 29.638398) with tilt (-1.4922884 -6.7269911e-17 1.1026991e-16) triclinic box = (0.0049306629 0.0042679634 0.077468369) to (2.9875348 2.5872832 29.645795) with tilt (-1.4922884 -6.7269911e-17 1.1026991e-16) triclinic box = (0.0049306629 0.0042679634 0.077468369) to (2.9875348 2.5872832 29.645795) with tilt (-1.4926609 -6.7269911e-17 1.1026991e-16) triclinic box = (0.0049306629 0.0042679634 0.077468369) to (2.9875348 2.5872832 29.645795) with tilt (-1.4926609 -6.7286699e-17 1.1026991e-16) triclinic box = (0.0049306629 0.0042679634 0.077468369) to (2.9875348 2.5872832 29.645795) with tilt (-1.4926609 -6.7286699e-17 1.1029743e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433161 estimated absolute RMS force accuracy = 1.8078328e-05 estimated relative force accuracy = 1.2554704e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035893168 -13.641557 -16759.95 -16764.2 -10091.423 749.57138 0.00086756861 -0.066545476 -13.641557 -16759.95 -16764.2 -10091.423 749.57138 0.00086756861 -0.066545476 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126402 ave 126402 max 126402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126402 Ave neighs/atom = 3511.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049318931 0.0042679634 0.077468369) to (2.9882802 2.5872832 29.645795) with tilt (-1.4926609 -6.7286699e-17 1.1029743e-16) triclinic box = (0.0049318931 0.0042690283 0.077468369) to (2.9882802 2.5879287 29.645795) with tilt (-1.4926609 -6.7286699e-17 1.1029743e-16) triclinic box = (0.0049318931 0.0042690283 0.077487698) to (2.9882802 2.5879287 29.653191) with tilt (-1.4926609 -6.7286699e-17 1.1029743e-16) triclinic box = (0.0049318931 0.0042690283 0.077487698) to (2.9882802 2.5879287 29.653191) with tilt (-1.4930333 -6.7286699e-17 1.1029743e-16) triclinic box = (0.0049318931 0.0042690283 0.077487698) to (2.9882802 2.5879287 29.653191) with tilt (-1.4930333 -6.7303487e-17 1.1029743e-16) triclinic box = (0.0049318931 0.0042690283 0.077487698) to (2.9882802 2.5879287 29.653191) with tilt (-1.4930333 -6.7303487e-17 1.1032495e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432907 estimated absolute RMS force accuracy = 1.8081268e-05 estimated relative force accuracy = 1.2556746e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035946918 -13.641513 -18436.641 -18440.654 -11807.239 749.07941 0.019842263 -0.0044896657 -13.641513 -18436.641 -18440.654 -11807.239 749.07941 0.019842263 -0.0044896657 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126338 ave 126338 max 126338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126338 Ave neighs/atom = 3509.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049331233 0.0042690283 0.077487698) to (2.9890256 2.5879287 29.653191) with tilt (-1.4930333 -6.7303487e-17 1.1032495e-16) triclinic box = (0.0049331233 0.0042700932 0.077487698) to (2.9890256 2.5885742 29.653191) with tilt (-1.4930333 -6.7303487e-17 1.1032495e-16) triclinic box = (0.0049331233 0.0042700932 0.077507026) to (2.9890256 2.5885742 29.660588) with tilt (-1.4930333 -6.7303487e-17 1.1032495e-16) triclinic box = (0.0049331233 0.0042700932 0.077507026) to (2.9890256 2.5885742 29.660588) with tilt (-1.4934057 -6.7303487e-17 1.1032495e-16) triclinic box = (0.0049331233 0.0042700932 0.077507026) to (2.9890256 2.5885742 29.660588) with tilt (-1.4934057 -6.7320275e-17 1.1032495e-16) triclinic box = (0.0049331233 0.0042700932 0.077507026) to (2.9890256 2.5885742 29.660588) with tilt (-1.4934057 -6.7320275e-17 1.1035247e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432653 estimated absolute RMS force accuracy = 1.808426e-05 estimated relative force accuracy = 1.2558824e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035774396 -13.641462 -20108.749 -20111.797 -13516.369 747.85515 -0.027565095 0.02934555 -13.641462 -20108.749 -20111.797 -13516.369 747.85515 -0.027565095 0.02934555 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 277.0% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049343535 0.0042700932 0.077507026) to (2.989771 2.5885742 29.660588) with tilt (-1.4934057 -6.7320275e-17 1.1035247e-16) triclinic box = (0.0049343535 0.004271158 0.077507026) to (2.989771 2.5892198 29.660588) with tilt (-1.4934057 -6.7320275e-17 1.1035247e-16) triclinic box = (0.0049343535 0.004271158 0.077526355) to (2.989771 2.5892198 29.667984) with tilt (-1.4934057 -6.7320275e-17 1.1035247e-16) triclinic box = (0.0049343535 0.004271158 0.077526355) to (2.989771 2.5892198 29.667984) with tilt (-1.4937781 -6.7320275e-17 1.1035247e-16) triclinic box = (0.0049343535 0.004271158 0.077526355) to (2.989771 2.5892198 29.667984) with tilt (-1.4937781 -6.7337063e-17 1.1035247e-16) triclinic box = (0.0049343535 0.004271158 0.077526355) to (2.989771 2.5892198 29.667984) with tilt (-1.4937781 -6.7337063e-17 1.1037999e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184324 estimated absolute RMS force accuracy = 1.8087306e-05 estimated relative force accuracy = 1.2560939e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035623145 -13.641404 -21775.997 -21778.273 -15222.854 746.7194 0.025992312 -0.032380019 -13.641404 -21775.997 -21778.273 -15222.854 746.7194 0.025992312 -0.032380019 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049355837 0.004271158 0.077526355) to (2.9905164 2.5892198 29.667984) with tilt (-1.4937781 -6.7337063e-17 1.1037999e-16) triclinic box = (0.0049355837 0.0042722229 0.077526355) to (2.9905164 2.5898653 29.667984) with tilt (-1.4937781 -6.7337063e-17 1.1037999e-16) triclinic box = (0.0049355837 0.0042722229 0.077545683) to (2.9905164 2.5898653 29.675381) with tilt (-1.4937781 -6.7337063e-17 1.1037999e-16) triclinic box = (0.0049355837 0.0042722229 0.077545683) to (2.9905164 2.5898653 29.675381) with tilt (-1.4941505 -6.7337063e-17 1.1037999e-16) triclinic box = (0.0049355837 0.0042722229 0.077545683) to (2.9905164 2.5898653 29.675381) with tilt (-1.4941505 -6.7353851e-17 1.1037999e-16) triclinic box = (0.0049355837 0.0042722229 0.077545683) to (2.9905164 2.5898653 29.675381) with tilt (-1.4941505 -6.7353851e-17 1.1040751e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432146 estimated absolute RMS force accuracy = 1.8090405e-05 estimated relative force accuracy = 1.2563091e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035466651 -13.641345 -23434.911 -23438.922 -16923.237 746.03764 0.035925116 -0.023800253 -13.641345 -23434.911 -23438.922 -16923.237 746.03764 0.035925116 -0.023800253 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126174 ave 126174 max 126174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126174 Ave neighs/atom = 3504.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049368139 0.0042722229 0.077545683) to (2.9912618 2.5898653 29.675381) with tilt (-1.4941505 -6.7353851e-17 1.1040751e-16) triclinic box = (0.0049368139 0.0042732878 0.077545683) to (2.9912618 2.5905108 29.675381) with tilt (-1.4941505 -6.7353851e-17 1.1040751e-16) triclinic box = (0.0049368139 0.0042732878 0.077565011) to (2.9912618 2.5905108 29.682778) with tilt (-1.4941505 -6.7353851e-17 1.1040751e-16) triclinic box = (0.0049368139 0.0042732878 0.077565011) to (2.9912618 2.5905108 29.682778) with tilt (-1.494523 -6.7353851e-17 1.1040751e-16) triclinic box = (0.0049368139 0.0042732878 0.077565011) to (2.9912618 2.5905108 29.682778) with tilt (-1.494523 -6.7370639e-17 1.1040751e-16) triclinic box = (0.0049368139 0.0042732878 0.077565011) to (2.9912618 2.5905108 29.682778) with tilt (-1.494523 -6.7370639e-17 1.1043503e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431893 estimated absolute RMS force accuracy = 1.8093557e-05 estimated relative force accuracy = 1.256528e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0035425234 -13.641285 -25090.551 -25094.055 -18618.673 745.31539 0.0074549735 -0.026378732 -13.641285 -25090.551 -25094.055 -18618.673 745.31539 0.0074549735 -0.026378732 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 atoms 460.1% 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 | | 6.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049380441 0.0042732878 0.077565011) to (2.9920072 2.5905108 29.682778) with tilt (-1.494523 -6.7370639e-17 1.1043503e-16) triclinic box = (0.0049380441 0.0042743526 0.077565011) to (2.9920072 2.5911563 29.682778) with tilt (-1.494523 -6.7370639e-17 1.1043503e-16) triclinic box = (0.0049380441 0.0042743526 0.07758434) to (2.9920072 2.5911563 29.690174) with tilt (-1.494523 -6.7370639e-17 1.1043503e-16) triclinic box = (0.0049380441 0.0042743526 0.07758434) to (2.9920072 2.5911563 29.690174) with tilt (-1.4948954 -6.7370639e-17 1.1043503e-16) triclinic box = (0.0049380441 0.0042743526 0.07758434) to (2.9920072 2.5911563 29.690174) with tilt (-1.4948954 -6.7387427e-17 1.1043503e-16) triclinic box = (0.0049380441 0.0042743526 0.07758434) to (2.9920072 2.5911563 29.690174) with tilt (-1.4948954 -6.7387427e-17 1.1046255e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431639 estimated absolute RMS force accuracy = 1.8096764e-05 estimated relative force accuracy = 1.2567507e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0038210171 -13.641206 -26740.07 -26743.066 -20303.285 743.65005 -0.038811837 -0.037277928 -13.641206 -26740.07 -26743.066 -20303.285 743.65005 -0.038811837 -0.037277928 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049392743 0.0042743526 0.07758434) to (2.9927526 2.5911563 29.690174) with tilt (-1.4948954 -6.7387427e-17 1.1046255e-16) triclinic box = (0.0049392743 0.0042754175 0.07758434) to (2.9927526 2.5918019 29.690174) with tilt (-1.4948954 -6.7387427e-17 1.1046255e-16) triclinic box = (0.0049392743 0.0042754175 0.077603668) to (2.9927526 2.5918019 29.697571) with tilt (-1.4948954 -6.7387427e-17 1.1046255e-16) triclinic box = (0.0049392743 0.0042754175 0.077603668) to (2.9927526 2.5918019 29.697571) with tilt (-1.4952678 -6.7387427e-17 1.1046255e-16) triclinic box = (0.0049392743 0.0042754175 0.077603668) to (2.9927526 2.5918019 29.697571) with tilt (-1.4952678 -6.7404215e-17 1.1046255e-16) triclinic box = (0.0049392743 0.0042754175 0.077603668) to (2.9927526 2.5918019 29.697571) with tilt (-1.4952678 -6.7404215e-17 1.1049007e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431386 estimated absolute RMS force accuracy = 1.8100026e-05 estimated relative force accuracy = 1.2569772e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0040943869 -13.641134 -28383.234 -28386.827 -21984.839 742.75263 -0.017688183 -0.026781861 -13.641134 -28383.234 -28386.827 -21984.839 742.75263 -0.017688183 -0.026781861 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125950 ave 125950 max 125950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125950 Ave neighs/atom = 3498.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049405045 0.0042754175 0.077603668) to (2.993498 2.5918019 29.697571) with tilt (-1.4952678 -6.7404215e-17 1.1049007e-16) triclinic box = (0.0049405045 0.0042764823 0.077603668) to (2.993498 2.5924474 29.697571) with tilt (-1.4952678 -6.7404215e-17 1.1049007e-16) triclinic box = (0.0049405045 0.0042764823 0.077622997) to (2.993498 2.5924474 29.704968) with tilt (-1.4952678 -6.7404215e-17 1.1049007e-16) triclinic box = (0.0049405045 0.0042764823 0.077622997) to (2.993498 2.5924474 29.704968) with tilt (-1.4956402 -6.7404215e-17 1.1049007e-16) triclinic box = (0.0049405045 0.0042764823 0.077622997) to (2.993498 2.5924474 29.704968) with tilt (-1.4956402 -6.7421003e-17 1.1049007e-16) triclinic box = (0.0049405045 0.0042764823 0.077622997) to (2.993498 2.5924474 29.704968) with tilt (-1.4956402 -6.7421003e-17 1.1051758e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431132 estimated absolute RMS force accuracy = 1.8103343e-05 estimated relative force accuracy = 1.2572076e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0043751329 -13.641059 -30022.763 -30025.886 -23661.776 742.82349 -0.10555519 0.044740408 -13.641059 -30022.763 -30025.886 -23661.776 742.82349 -0.10555519 0.044740408 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125886 ave 125886 max 125886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125886 Ave neighs/atom = 3496.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049417347 0.0042764823 0.077622997) to (2.9942434 2.5924474 29.704968) with tilt (-1.4956402 -6.7421003e-17 1.1051758e-16) triclinic box = (0.0049417347 0.0042775472 0.077622997) to (2.9942434 2.5930929 29.704968) with tilt (-1.4956402 -6.7421003e-17 1.1051758e-16) triclinic box = (0.0049417347 0.0042775472 0.077642325) to (2.9942434 2.5930929 29.712364) with tilt (-1.4956402 -6.7421003e-17 1.1051758e-16) triclinic box = (0.0049417347 0.0042775472 0.077642325) to (2.9942434 2.5930929 29.712364) with tilt (-1.4960126 -6.7421003e-17 1.1051758e-16) triclinic box = (0.0049417347 0.0042775472 0.077642325) to (2.9942434 2.5930929 29.712364) with tilt (-1.4960126 -6.7437792e-17 1.1051758e-16) triclinic box = (0.0049417347 0.0042775472 0.077642325) to (2.9942434 2.5930929 29.712364) with tilt (-1.4960126 -6.7437792e-17 1.105451e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430879 estimated absolute RMS force accuracy = 1.8106715e-05 estimated relative force accuracy = 1.2574418e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0046601607 -13.640962 -31653.669 -31656.781 -25329.296 739.49308 0.018077623 0.018045014 -13.640962 -31653.669 -31656.781 -25329.296 739.49308 0.018077623 0.018045014 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 415.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125846 ave 125846 max 125846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125846 Ave neighs/atom = 3495.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049429649 0.0042775472 0.077642325) to (2.9949888 2.5930929 29.712364) with tilt (-1.4960126 -6.7437792e-17 1.105451e-16) triclinic box = (0.0049429649 0.0042786121 0.077642325) to (2.9949888 2.5937385 29.712364) with tilt (-1.4960126 -6.7437792e-17 1.105451e-16) triclinic box = (0.0049429649 0.0042786121 0.077661654) to (2.9949888 2.5937385 29.719761) with tilt (-1.4960126 -6.7437792e-17 1.105451e-16) triclinic box = (0.0049429649 0.0042786121 0.077661654) to (2.9949888 2.5937385 29.719761) with tilt (-1.4963851 -6.7437792e-17 1.105451e-16) triclinic box = (0.0049429649 0.0042786121 0.077661654) to (2.9949888 2.5937385 29.719761) with tilt (-1.4963851 -6.745458e-17 1.105451e-16) triclinic box = (0.0049429649 0.0042786121 0.077661654) to (2.9949888 2.5937385 29.719761) with tilt (-1.4963851 -6.745458e-17 1.1057262e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430626 estimated absolute RMS force accuracy = 1.8110144e-05 estimated relative force accuracy = 1.2576799e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0049447607 -13.640874 -33280.928 -33284.012 -26994.74 739.60782 -0.010961563 0.0060579195 -13.640874 -33280.928 -33284.012 -26994.74 739.60782 -0.010961563 0.0060579195 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049441951 0.0042786121 0.077661654) to (2.9957341 2.5937385 29.719761) with tilt (-1.4963851 -6.745458e-17 1.1057262e-16) triclinic box = (0.0049441951 0.0042796769 0.077661654) to (2.9957341 2.594384 29.719761) with tilt (-1.4963851 -6.745458e-17 1.1057262e-16) triclinic box = (0.0049441951 0.0042796769 0.077680982) to (2.9957341 2.594384 29.727158) with tilt (-1.4963851 -6.745458e-17 1.1057262e-16) triclinic box = (0.0049441951 0.0042796769 0.077680982) to (2.9957341 2.594384 29.727158) with tilt (-1.4967575 -6.745458e-17 1.1057262e-16) triclinic box = (0.0049441951 0.0042796769 0.077680982) to (2.9957341 2.594384 29.727158) with tilt (-1.4967575 -6.7471368e-17 1.1057262e-16) triclinic box = (0.0049441951 0.0042796769 0.077680982) to (2.9957341 2.594384 29.727158) with tilt (-1.4967575 -6.7471368e-17 1.1060014e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430373 estimated absolute RMS force accuracy = 1.8113629e-05 estimated relative force accuracy = 1.2579219e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0052110653 -13.640784 -34904.089 -34907.795 -28657.782 740.5635 -0.014230264 -0.03556682 -13.640784 -34904.089 -34907.795 -28657.782 740.5635 -0.014230264 -0.03556682 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 atoms 158.2% 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 | | 6.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0049454253 0.0042796769 0.077680982) to (2.9964795 2.594384 29.727158) with tilt (-1.4967575 -6.7471368e-17 1.1060014e-16) triclinic box = (0.0049454253 0.0042807418 0.077680982) to (2.9964795 2.5950295 29.727158) with tilt (-1.4967575 -6.7471368e-17 1.1060014e-16) triclinic box = (0.0049454253 0.0042807418 0.07770031) to (2.9964795 2.5950295 29.734554) with tilt (-1.4967575 -6.7471368e-17 1.1060014e-16) triclinic box = (0.0049454253 0.0042807418 0.07770031) to (2.9964795 2.5950295 29.734554) with tilt (-1.4971299 -6.7471368e-17 1.1060014e-16) triclinic box = (0.0049454253 0.0042807418 0.07770031) to (2.9964795 2.5950295 29.734554) with tilt (-1.4971299 -6.7488156e-17 1.1060014e-16) triclinic box = (0.0049454253 0.0042807418 0.07770031) to (2.9964795 2.5950295 29.734554) with tilt (-1.4971299 -6.7488156e-17 1.1062766e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843012 estimated absolute RMS force accuracy = 1.8117171e-05 estimated relative force accuracy = 1.2581679e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 168 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0.0054909492 -13.640685 -36522.658 -36527.332 -30310.656 738.30181 0.03436819 0.018924587 -13.640685 -36522.658 -36527.332 -30310.656 738.30181 0.03436819 0.018924587 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125484 ave 125484 max 125484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125484 Ave neighs/atom = 3485.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 807.79420638511464858 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0049208212 0.0042807418 0.07770031) to (2.9815717 2.5950295 29.734554) with tilt (-1.4971299 -6.7488156e-17 1.1062766e-16) triclinic box = (0.0049208212 0.0042594446 0.07770031) to (2.9815717 2.5821189 29.734554) with tilt (-1.4971299 -6.7488156e-17 1.1062766e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4971299 -6.7488156e-17 1.1062766e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7488156e-17 1.1062766e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1062766e-16) triclinic box = (0.0049208212 0.0042594446 0.077313742) to (2.9815717 2.5821189 29.586621) with tilt (-1.4896815 -6.7152394e-17 1.1007728e-16) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435193 estimated absolute RMS force accuracy = 1.8056645e-05 estimated relative force accuracy = 1.2539646e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 168 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 168 0 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010738005 -0.050444483 -13.641734 -3124.8198 -3126.2916 3827.7288 758.17639 -0.010738005 -0.050444483 171 0 -13.641738 -2718.9006 -2720.7453 3489.3209 791.1924 0.049646543 0.061743517 -13.641738 -2718.9006 -2720.7453 3489.3209 791.1924 0.049646543 0.061743517 Loop time of 0.0784341 on 1 procs for 3 steps with 36 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 = -13.6417338753645 -13.6417378621871 -13.6417378621871 Force two-norm initial, final = 0.83559834 0.74518941 Force max component initial, final = 0.54097471 0.49305717 Final line search alpha, max atom move = 7.9225093e-07 3.90625e-07 Iterations, force evaluations = 3 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.070188 | 0.070188 | 0.070188 | 0.0 | 89.49 Bond | 1.0832e-05 | 1.0832e-05 | 1.0832e-05 | 0.0 | 0.01 Kspace | 0.00017952 | 0.00017952 | 0.00017952 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037344 | 0.0037344 | 0.0037344 | 0.0 | 4.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2428e-05 | 1.2428e-05 | 1.2428e-05 | 0.0 | 0.02 Other | | 0.004309 | | | 5.49 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127402 ave 127402 max 127402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127402 Ave neighs/atom = 3538.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 171 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 171 0.0037002457 -13.641738 -2718.9008 -2720.7454 3489.321 791.19238 0.049646592 0.061743466 -13.641738 -2718.9008 -2720.7454 3489.321 791.19238 0.049646592 0.061743466 216 0.0043036058 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223732 0.012277236 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223732 0.012277236 Loop time of 0.261648 on 1 procs for 45 steps with 36 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 = -13.6417378621732 -13.6417378790938 -13.641737757433 Force two-norm initial, final = 0.010848056 0.009668705 Force max component initial, final = 0.0037002457 0.0043036058 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 45 53 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24654 | 0.24654 | 0.24654 | 0.0 | 94.22 Bond | 4.4361e-05 | 4.4361e-05 | 4.4361e-05 | 0.0 | 0.02 Kspace | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013344 | 0.013344 | 0.013344 | 0.0 | 5.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001153 | | | 0.44 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (0.0050316061 0.0043773404 0.075653843) to (2.9665284 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075653843) to (2.9665284 2.569091 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440314 estimated absolute RMS force accuracy = 1.8017663e-05 estimated relative force accuracy = 1.2512575e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0062723028 -13.64074 32887.585 32882.605 39894.401 808.26913 0.01012027 -0.032763913 -13.64074 32887.585 32882.605 39894.401 808.26913 0.01012027 -0.032763913 Loop time of 1.122e-06 on 1 procs for 0 steps with 36 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 | | 1.122e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050328703 0.0043554537 0.075275574) to (2.9672738 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075275574) to (2.9672738 2.5697365 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440059 estimated absolute RMS force accuracy = 1.801932e-05 estimated relative force accuracy = 1.2513725e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0059566048 -13.640834 31054.18 31050.081 38018.342 809.38446 -0.025073113 -0.034292593 -13.640834 31054.18 31050.081 38018.342 809.38446 -0.025073113 -0.034292593 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 440.5% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130166 Ave neighs/atom = 3615.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050341345 0.004356548 0.075294487) to (2.9680191 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075294487) to (2.9680191 2.570382 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439803 estimated absolute RMS force accuracy = 1.8021017e-05 estimated relative force accuracy = 1.2514904e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0056543835 -13.640935 29224.047 29220.856 36144.72 808.7488 0.021939828 -0.0084743185 -13.640935 29224.047 29220.856 36144.72 808.7488 0.021939828 -0.0084743185 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129932 ave 129932 max 129932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129932 Ave neighs/atom = 3609.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050353988 0.0043576423 0.075313401) to (2.9687645 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075313401) to (2.9687645 2.5710275 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439548 estimated absolute RMS force accuracy = 1.8022757e-05 estimated relative force accuracy = 1.2516112e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0053566819 -13.641026 27400.569 27398.215 34280.18 805.39337 0.022676482 -0.038539514 -13.641026 27400.569 27398.215 34280.18 805.39337 0.022676482 -0.038539514 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005036663 0.0043587367 0.075332314) to (2.9695099 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075332314) to (2.9695099 2.571673 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439293 estimated absolute RMS force accuracy = 1.8024539e-05 estimated relative force accuracy = 1.251735e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.00505114 -13.641106 25587.656 25582.668 32424.071 805.70249 -0.043457233 0.015095457 -13.641106 25587.656 25582.668 32424.071 805.70249 -0.043457233 0.015095457 Loop time of 8.52e-07 on 1 procs for 0 steps with 36 atoms 352.1% 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 | | 8.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129494 ave 129494 max 129494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129494 Ave neighs/atom = 3597.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050379272 0.004359831 0.075351228) to (2.9702552 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075351228) to (2.9702552 2.5723185 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439038 estimated absolute RMS force accuracy = 1.8026364e-05 estimated relative force accuracy = 1.2518617e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0047447882 -13.641185 23774.74 23772.385 30575.979 805.95665 0.061954358 -0.024757797 -13.641185 23774.74 23772.385 30575.979 805.95665 0.061954358 -0.024757797 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129206 ave 129206 max 129206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129206 Ave neighs/atom = 3589.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050391914 0.0043609254 0.075370141) to (2.9710006 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075370141) to (2.9710006 2.572964 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438783 estimated absolute RMS force accuracy = 1.8028232e-05 estimated relative force accuracy = 1.2519914e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0044461313 -13.641259 21968.205 21965.879 28729.434 804.79826 0.0020370052 0.0069447371 -13.641259 21968.205 21965.879 28729.434 804.79826 0.0020370052 0.0069447371 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050404557 0.0043620197 0.075389055) to (2.9717459 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075389055) to (2.9717459 2.5736095 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438527 estimated absolute RMS force accuracy = 1.8030143e-05 estimated relative force accuracy = 1.2521241e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0041374809 -13.641333 20170.011 20165.41 26886.822 801.66242 0.023190984 -0.037001573 -13.641333 20170.011 20165.41 26886.822 801.66242 0.023190984 -0.037001573 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 3571.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050417199 0.004363114 0.075407968) to (2.9724913 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075407968) to (2.9724913 2.574255 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438272 estimated absolute RMS force accuracy = 1.8032098e-05 estimated relative force accuracy = 1.2522599e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043164196 -13.641387 18377.232 18374.17 25054.892 801.79597 -0.0075875061 -0.041015292 -13.641387 18377.232 18374.17 25054.892 801.79597 -0.0075875061 -0.041015292 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050429841 0.0043642084 0.075426882) to (2.9732367 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075426882) to (2.9732367 2.5749005 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438017 estimated absolute RMS force accuracy = 1.8034097e-05 estimated relative force accuracy = 1.2523987e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043160002 -13.641446 16588.041 16584.813 23226.287 802.66555 -0.025427015 0.0083222562 -13.641446 16588.041 16584.813 23226.287 802.66555 -0.025427015 0.0083222562 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050442483 0.0043653027 0.075445795) to (2.973982 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075445795) to (2.973982 2.575546 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437763 estimated absolute RMS force accuracy = 1.803614e-05 estimated relative force accuracy = 1.2525406e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043123443 -13.641506 14803.698 14799.986 21398.709 799.63935 -0.02816935 -0.012128374 -13.641506 14803.698 14799.986 21398.709 799.63935 -0.02816935 -0.012128374 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128114 ave 128114 max 128114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128114 Ave neighs/atom = 3558.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050455125 0.004366397 0.075464709) to (2.9747274 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075464709) to (2.9747274 2.5761915 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437508 estimated absolute RMS force accuracy = 1.8038228e-05 estimated relative force accuracy = 1.2526856e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043061963 -13.641546 13026.868 13024.462 19581.92 798.9265 0.029766645 0.034626467 -13.641546 13026.868 13024.462 19581.92 798.9265 0.029766645 0.034626467 Loop time of 8.22e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050467768 0.0043674914 0.075483622) to (2.9754727 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075483622) to (2.9754727 2.576837 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437253 estimated absolute RMS force accuracy = 1.8040362e-05 estimated relative force accuracy = 1.2528338e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043113482 -13.641588 11254.909 11250.758 17770.51 799.93816 0.049893919 0.025700611 -13.641588 11254.909 11250.758 17770.51 799.93816 0.049893919 0.025700611 Loop time of 8.02e-07 on 1 procs for 0 steps with 36 atoms 124.7% 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 | | 8.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005048041 0.0043685857 0.075502536) to (2.9762181 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075502536) to (2.9762181 2.5774825 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436998 estimated absolute RMS force accuracy = 1.8042541e-05 estimated relative force accuracy = 1.2529851e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043065431 -13.64163 9486.9605 9484.1088 15963.661 797.48792 -0.011131377 0.014677331 -13.64163 9486.9605 9484.1088 15963.661 797.48792 -0.011131377 0.014677331 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050493052 0.00436968 0.075521449) to (2.9769635 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075521449) to (2.9769635 2.578128 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436744 estimated absolute RMS force accuracy = 1.8044766e-05 estimated relative force accuracy = 1.2531397e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.004313701 -13.641661 7727.3259 7723.4588 14168.368 795.6819 0.0070603421 -0.018407455 -13.641661 7727.3259 7723.4588 14168.368 795.6819 0.0070603421 -0.018407455 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050505694 0.0043707744 0.075540362) to (2.9777088 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075540362) to (2.9777088 2.5787735 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436489 estimated absolute RMS force accuracy = 1.8047038e-05 estimated relative force accuracy = 1.2532974e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0035198002 -13.641682 5973.1447 5970.6008 12375.213 795.17527 -0.028810856 -0.00019896633 -13.641682 5973.1447 5970.6008 12375.213 795.17527 -0.028810856 -0.00019896633 Loop time of 8.51e-07 on 1 procs for 0 steps with 36 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127814 ave 127814 max 127814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127814 Ave neighs/atom = 3550.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050518337 0.0043718687 0.075559276) to (2.9784542 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075559276) to (2.9784542 2.579419 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436234 estimated absolute RMS force accuracy = 1.8049356e-05 estimated relative force accuracy = 1.2534584e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043041499 -13.641702 4224.0711 4220.3769 10587.431 795.50414 -0.0074424893 -0.068389014 -13.641702 4224.0711 4220.3769 10587.431 795.50414 -0.0074424893 -0.068389014 Loop time of 8.32e-07 on 1 procs for 0 steps with 36 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050530979 0.004372963 0.075578189) to (2.9791995 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075578189) to (2.9791995 2.5800645 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843598 estimated absolute RMS force accuracy = 1.8051722e-05 estimated relative force accuracy = 1.2536227e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.004307969 -13.641721 2478.6195 2475.8113 8802.9597 793.68615 0.017424805 -0.052634978 -13.641721 2478.6195 2475.8113 8802.9597 793.68615 0.017424805 -0.052634978 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 3546.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050543621 0.0043740574 0.075597103) to (2.9799449 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075597103) to (2.9799449 2.58071 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435726 estimated absolute RMS force accuracy = 1.8054135e-05 estimated relative force accuracy = 1.2537903e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043033872 -13.641728 740.85542 738.14217 7027.055 791.24878 -0.010038269 -0.0016993404 -13.641728 740.85542 738.14217 7027.055 791.24878 -0.010038269 -0.0016993404 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050556263 0.0043751517 0.075616016) to (2.9806903 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.075616016) to (2.9806903 2.5813555 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435471 estimated absolute RMS force accuracy = 1.8056597e-05 estimated relative force accuracy = 1.2539612e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043061065 -13.641737 -990.6857 -995.43988 5254.7789 792.18672 0.019011436 0.00056731991 -13.641737 -990.6857 -995.43988 5254.7789 792.18672 0.019011436 0.00056731991 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 3541.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050568905 0.004376246 0.07563493) to (2.9814356 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.07563493) to (2.9814356 2.582001 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0050917573 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059222089 0.012276915 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059222089 0.012276915 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050581548 0.0043773404 0.075653843) to (2.982181 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075653843) to (2.982181 2.5826465 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434963 estimated absolute RMS force accuracy = 1.8061665e-05 estimated relative force accuracy = 1.2543132e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0035201393 -13.641735 -4441.1126 -4444.8702 1735.5875 789.85097 -0.022512654 -0.010256192 -13.641735 -4441.1126 -4444.8702 1735.5875 789.85097 -0.022512654 -0.010256192 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005059419 0.0043784347 0.075672757) to (2.9829263 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.075672757) to (2.9829263 2.583292 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434708 estimated absolute RMS force accuracy = 1.8064273e-05 estimated relative force accuracy = 1.2544943e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043154906 -13.641723 -6157.7296 -6162.4402 -23.106479 788.45451 0.053630189 -0.03315132 -13.641723 -6157.7296 -6162.4402 -23.106479 788.45451 0.053630189 -0.03315132 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050606832 0.004379529 0.07569167) to (2.9836717 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.07569167) to (2.9836717 2.5839375 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434454 estimated absolute RMS force accuracy = 1.8066931e-05 estimated relative force accuracy = 1.2546789e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043114433 -13.641709 -7871.7363 -7874.8403 -1773.8282 789.59941 -0.044730857 0.019187919 -13.641709 -7871.7363 -7874.8403 -1773.8282 789.59941 -0.044730857 0.019187919 Loop time of 7.92e-07 on 1 procs for 0 steps with 36 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050619474 0.0043806234 0.075710584) to (2.984417 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075710584) to (2.984417 2.584583 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184342 estimated absolute RMS force accuracy = 1.8069639e-05 estimated relative force accuracy = 1.254867e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.004309002 -13.641691 -9579.6437 -9582.129 -3514.8174 787.67075 -0.021527888 -0.019714176 -13.641691 -9579.6437 -9582.129 -3514.8174 787.67075 -0.021527888 -0.019714176 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126970 ave 126970 max 126970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126970 Ave neighs/atom = 3526.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050632117 0.0043817177 0.075729497) to (2.9851624 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075729497) to (2.9851624 2.5852285 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433946 estimated absolute RMS force accuracy = 1.8072397e-05 estimated relative force accuracy = 1.2550585e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043065299 -13.641671 -11282.257 -11287.038 -5257.2237 787.27392 -0.016986058 -0.062782665 -13.641671 -11282.257 -11287.038 -5257.2237 787.27392 -0.016986058 -0.062782665 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 atoms 468.0% 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050644759 0.0043828121 0.075748411) to (2.9859078 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075748411) to (2.9859078 2.585874 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433692 estimated absolute RMS force accuracy = 1.8075206e-05 estimated relative force accuracy = 1.2552536e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043102945 -13.641636 -12982.174 -12985.421 -6985.9911 789.69125 0.018048054 -0.035783097 -13.641636 -12982.174 -12985.421 -6985.9911 789.69125 0.018048054 -0.035783097 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 440.5% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050657401 0.0043839064 0.075767324) to (2.9866531 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075767324) to (2.9866531 2.5865195 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433438 estimated absolute RMS force accuracy = 1.8078067e-05 estimated relative force accuracy = 1.2554523e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042959374 -13.641607 -14675.876 -14678.643 -8710.4274 786.11801 0.054629154 0.01999941 -13.641607 -14675.876 -14678.643 -8710.4274 786.11801 0.054629154 0.01999941 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050670043 0.0043850007 0.075786237) to (2.9873985 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075786237) to (2.9873985 2.587165 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433185 estimated absolute RMS force accuracy = 1.8080979e-05 estimated relative force accuracy = 1.2556545e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043013217 -13.641568 -16361.063 -16364.792 -10432.609 781.4221 -0.019727883 -0.01466679 -13.641568 -16361.063 -16364.792 -10432.609 781.4221 -0.019727883 -0.01466679 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 415.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050682685 0.0043860951 0.075805151) to (2.9881438 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075805151) to (2.9881438 2.5878105 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432931 estimated absolute RMS force accuracy = 1.8083944e-05 estimated relative force accuracy = 1.2558604e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043006779 -13.64152 -18037.714 -18041.252 -12148.074 781.7173 0.01019458 0.02743244 -13.64152 -18037.714 -18041.252 -12148.074 781.7173 0.01019458 0.02743244 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050695328 0.0043871894 0.075824064) to (2.9888892 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075824064) to (2.9888892 2.588456 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432677 estimated absolute RMS force accuracy = 1.8086962e-05 estimated relative force accuracy = 1.25607e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042928208 -13.64147 -19710.239 -19713.375 -13857.186 780.54602 -0.035315319 -0.043454301 -13.64147 -19710.239 -19713.375 -13857.186 780.54602 -0.035315319 -0.043454301 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 428.0% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005070797 0.0043882837 0.075842978) to (2.9896346 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075842978) to (2.9896346 2.5891015 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432424 estimated absolute RMS force accuracy = 1.8090032e-05 estimated relative force accuracy = 1.2562832e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042904436 -13.641413 -21377.799 -21379.754 -15564.714 779.60363 -0.050417327 -0.012366195 -13.641413 -21377.799 -21379.754 -15564.714 779.60363 -0.050417327 -0.012366195 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126242 ave 126242 max 126242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126242 Ave neighs/atom = 3506.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050720612 0.0043893781 0.075861891) to (2.9903799 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075861891) to (2.9903799 2.589747 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843217 estimated absolute RMS force accuracy = 1.8093157e-05 estimated relative force accuracy = 1.2565002e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042976856 -13.641357 -23037.555 -23042.239 -17266.38 778.02563 -0.0087374485 -0.014106102 -13.641357 -23037.555 -23042.239 -17266.38 778.02563 -0.0087374485 -0.014106102 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050733254 0.0043904724 0.075880805) to (2.9911253 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075880805) to (2.9911253 2.5903925 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431916 estimated absolute RMS force accuracy = 1.8096335e-05 estimated relative force accuracy = 1.2567209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0035008522 -13.641291 -24693.289 -24696.687 -18960.436 777.77935 0.031215956 -0.020382518 -13.641291 -24693.289 -24696.687 -18960.436 777.77935 0.031215956 -0.020382518 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050745897 0.0043915667 0.075899718) to (2.9918706 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075899718) to (2.9918706 2.591038 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431663 estimated absolute RMS force accuracy = 1.8099568e-05 estimated relative force accuracy = 1.2569454e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042858848 -13.641217 -26343.696 -26346.329 -20645.881 775.90178 -0.021860128 -0.042559875 -13.641217 -26343.696 -26346.329 -20645.881 775.90178 -0.021860128 -0.042559875 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050758539 0.0043926611 0.075918632) to (2.992616 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075918632) to (2.992616 2.5916835 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843141 estimated absolute RMS force accuracy = 1.8102855e-05 estimated relative force accuracy = 1.2571737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0042887033 -13.641147 -27987.368 -27990.185 -22328.681 774.89007 -0.012766794 0.029523976 -13.641147 -27987.368 -27990.185 -22328.681 774.89007 -0.012766794 0.029523976 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050771181 0.0043937554 0.075937545) to (2.9933614 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075937545) to (2.9933614 2.592329 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431156 estimated absolute RMS force accuracy = 1.8106198e-05 estimated relative force accuracy = 1.2574059e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0043261594 -13.641066 -29626.83 -29629.617 -24005.065 774.65597 0.011157317 -0.0040310689 -13.641066 -29626.83 -29629.617 -24005.065 774.65597 0.011157317 -0.0040310689 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050783823 0.0043948497 0.075956459) to (2.9941067 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075956459) to (2.9941067 2.5929745 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430903 estimated absolute RMS force accuracy = 1.8109597e-05 estimated relative force accuracy = 1.2576419e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0046107708 -13.640972 -31258.673 -31262.215 -25673.164 772.48923 -0.0028327449 -0.010673596 -13.640972 -31258.673 -31262.215 -25673.164 772.48923 -0.0028327449 -0.010673596 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050796466 0.0043959441 0.075975372) to (2.9948521 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075975372) to (2.9948521 2.59362 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843065 estimated absolute RMS force accuracy = 1.8113053e-05 estimated relative force accuracy = 1.2578819e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0048932822 -13.640889 -32886.419 -32888.975 -27340.428 771.8356 0.012697749 0.020176905 -13.640889 -32886.419 -32888.975 -27340.428 771.8356 0.012697749 0.020176905 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050809108 0.0043970384 0.075994286) to (2.9955974 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.075994286) to (2.9955974 2.5942655 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430397 estimated absolute RMS force accuracy = 1.8116565e-05 estimated relative force accuracy = 1.2581258e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0051623102 -13.640796 -34509.936 -34513.009 -29001.747 772.42243 -0.015996522 0.055090089 -13.640796 -34509.936 -34513.009 -29001.747 772.42243 -0.015996522 0.055090089 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 336.7% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005082175 0.0043981327 0.076013199) to (2.9963428 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076013199) to (2.9963428 2.594911 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430143 estimated absolute RMS force accuracy = 1.8120134e-05 estimated relative force accuracy = 1.2583737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 216 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0.0054451877 -13.640696 -36128.868 -36133.373 -30656.016 771.23555 0.017323309 -0.0019462462 -13.640696 -36128.868 -36133.373 -30656.016 771.23555 0.017323309 -0.0019462462 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125498 ave 125498 max 125498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125498 Ave neighs/atom = 3486.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 650.26122290199680265 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050568905 0.0043992271 0.076032112) to (2.9814356 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.076032112) to (2.9814356 2.582001 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 216 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 216 0 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223871 0.012277243 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223871 0.012277243 217 0 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223855 0.012277244 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223855 0.012277244 Loop time of 0.0554659 on 1 procs for 1 steps with 36 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6417377572257 -13.6417377572257 -13.6417377572257 Force two-norm initial, final = 0.7456665 0.7456665 Force max component initial, final = 0.49349158 0.49349158 Final line search alpha, max atom move = 7.9155353e-07 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048906 | 0.048906 | 0.048906 | 0.0 | 88.17 Bond | 1.4495e-05 | 1.4495e-05 | 1.4495e-05 | 0.0 | 0.03 Kspace | 0.00018751 | 0.00018751 | 0.00018751 | 0.0 | 0.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031598 | 0.0031598 | 0.0031598 | 0.0 | 5.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3756e-05 | 1.3756e-05 | 1.3756e-05 | 0.0 | 0.02 Other | | 0.003184 | | | 5.74 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 217 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 217 0.0043036081 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223366 0.012277162 -13.641738 -2720.4288 -2722.3572 3492.0023 791.15846 -0.0059223366 0.012277162 248 0.0030787927 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050695 -0.0095187776 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050695 -0.0095187776 Loop time of 0.197159 on 1 procs for 31 steps with 36 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 = -13.6417377570187 -13.6417376222834 -13.6417374956783 Force two-norm initial, final = 0.0097793016 0.0085517995 Force max component initial, final = 0.0043036081 0.0030787927 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 31 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18612 | 0.18612 | 0.18612 | 0.0 | 94.40 Bond | 1.5958e-05 | 1.5958e-05 | 1.5958e-05 | 0.0 | 0.01 Kspace | 0.00027972 | 0.00027972 | 0.00027972 | 0.0 | 0.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099918 | 0.0099918 | 0.0099918 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007503 | | | 0.38 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (0.0050316061 0.0043773404 0.075653843) to (2.9665284 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075653843) to (2.9665284 2.569091 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0263112e-10) triclinic box = (0.0050316061 0.0043554537 0.075275574) to (2.9665284 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440314 estimated absolute RMS force accuracy = 1.8017663e-05 estimated relative force accuracy = 1.2512575e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0062168488 -13.64074 32887.263 32882.35 39894.796 808.28917 -0.0077553076 -0.0072914747 -13.64074 32887.263 32882.35 39894.796 808.28917 -0.0077553076 -0.0072914747 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 atoms 108.5% 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 | | 9.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050328703 0.0043554537 0.075275574) to (2.9672738 2.569091 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075275574) to (2.9672738 2.5697365 29.44034) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4821558 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.252036e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0111797e-10) triclinic box = (0.0050328703 0.004356548 0.075294487) to (2.9672738 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440059 estimated absolute RMS force accuracy = 1.801932e-05 estimated relative force accuracy = 1.2513725e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.005900909 -13.640834 31053.897 31049.833 38018.742 809.38246 -0.01030156 -0.0071450743 -13.640834 31053.897 31049.833 38018.742 809.38246 -0.01030156 -0.0071450743 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130166 Ave neighs/atom = 3615.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050341345 0.004356548 0.075294487) to (2.9680191 2.5697365 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075294487) to (2.9680191 2.570382 29.447737) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4825282 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2538581e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0119363e-10) triclinic box = (0.0050341345 0.0043576423 0.075313401) to (2.9680191 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439803 estimated absolute RMS force accuracy = 1.8021017e-05 estimated relative force accuracy = 1.2514904e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0056000796 -13.640934 29223.898 29220.648 36145.179 808.71788 -0.027350766 -0.02012286 -13.640934 29223.898 29220.648 36145.179 808.71788 -0.027350766 -0.02012286 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129932 ave 129932 max 129932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129932 Ave neighs/atom = 3609.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050353988 0.0043576423 0.075313401) to (2.9687645 2.570382 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075313401) to (2.9687645 2.5710275 29.455134) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.4829006 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2556802e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0126928e-10) triclinic box = (0.0050353988 0.0043587367 0.075332314) to (2.9687645 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439548 estimated absolute RMS force accuracy = 1.8022757e-05 estimated relative force accuracy = 1.2516112e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0053002724 -13.641026 27400.326 27398.021 34280.495 805.39107 0.049637649 0.0061784089 -13.641026 27400.326 27398.021 34280.495 805.39107 0.049637649 0.0061784089 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005036663 0.0043587367 0.075332314) to (2.9695099 2.5710275 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075332314) to (2.9695099 2.571673 29.462531) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.483273 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2575024e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.0134494e-10) triclinic box = (0.005036663 0.004359831 0.075351228) to (2.9695099 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439293 estimated absolute RMS force accuracy = 1.8024539e-05 estimated relative force accuracy = 1.251735e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0049955652 -13.641106 25587.338 25582.34 32424.353 805.65216 0.018092115 0.0506254 -13.641106 25587.338 25582.34 32424.353 805.65216 0.018092115 0.0506254 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129494 ave 129494 max 129494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129494 Ave neighs/atom = 3597.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050379272 0.004359831 0.075351228) to (2.9702552 2.571673 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075351228) to (2.9702552 2.5723185 29.469928) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4836454 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2593245e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.014206e-10) triclinic box = (0.0050379272 0.0043609254 0.075370141) to (2.9702552 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439038 estimated absolute RMS force accuracy = 1.8026364e-05 estimated relative force accuracy = 1.2518617e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0046889101 -13.641185 23774.538 23772.147 30576.349 805.96364 -0.012344131 -0.012453158 -13.641185 23774.538 23772.147 30576.349 805.96364 -0.012344131 -0.012453158 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129206 ave 129206 max 129206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129206 Ave neighs/atom = 3589.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050391914 0.0043609254 0.075370141) to (2.9710006 2.5723185 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075370141) to (2.9710006 2.572964 29.477325) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4840178 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2611466e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0149626e-10) triclinic box = (0.0050391914 0.0043620197 0.075389055) to (2.9710006 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438783 estimated absolute RMS force accuracy = 1.8028232e-05 estimated relative force accuracy = 1.2519914e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0043908952 -13.641259 21967.958 21965.648 28729.667 804.80846 -0.016482103 -0.043873559 -13.641259 21967.958 21965.648 28729.667 804.80846 -0.016482103 -0.043873559 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050404557 0.0043620197 0.075389055) to (2.9717459 2.572964 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075389055) to (2.9717459 2.5736095 29.484722) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4843902 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2629687e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0157192e-10) triclinic box = (0.0050404557 0.004363114 0.075407968) to (2.9717459 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438527 estimated absolute RMS force accuracy = 1.8030143e-05 estimated relative force accuracy = 1.2521241e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040822989 -13.641333 20169.694 20165.018 26887.147 801.66968 0.019824339 0.040447787 -13.641333 20169.694 20165.018 26887.147 801.66968 0.019824339 0.040447787 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 3571.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050417199 0.004363114 0.075407968) to (2.9724913 2.5736095 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075407968) to (2.9724913 2.574255 29.492119) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.4847626 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.2647908e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0164757e-10) triclinic box = (0.0050417199 0.0043642084 0.075426882) to (2.9724913 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438272 estimated absolute RMS force accuracy = 1.8032098e-05 estimated relative force accuracy = 1.2522599e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0037780128 -13.641388 18376.857 18373.842 25055.087 801.73544 -0.059088628 0.010314577 -13.641388 18376.857 18373.842 25055.087 801.73544 -0.059088628 0.010314577 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050429841 0.0043642084 0.075426882) to (2.9732367 2.574255 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075426882) to (2.9732367 2.5749005 29.499516) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.485135 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.266613e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0172323e-10) triclinic box = (0.0050429841 0.0043653027 0.075445795) to (2.9732367 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438017 estimated absolute RMS force accuracy = 1.8034097e-05 estimated relative force accuracy = 1.2523987e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0034902626 -13.641446 16587.824 16584.577 23226.661 802.66917 0.039934163 -0.0053685014 -13.641446 16587.824 16584.577 23226.661 802.66917 0.039934163 -0.0053685014 Loop time of 4.81e-07 on 1 procs for 0 steps with 36 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050442483 0.0043653027 0.075445795) to (2.973982 2.5749005 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075445795) to (2.973982 2.575546 29.506913) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4855074 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2684351e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0179889e-10) triclinic box = (0.0050442483 0.004366397 0.075464709) to (2.973982 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437763 estimated absolute RMS force accuracy = 1.803614e-05 estimated relative force accuracy = 1.2525406e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040806163 -13.641506 14803.463 14799.779 21399.09 799.64079 0.034319998 0.0039932257 -13.641506 14803.463 14799.779 21399.09 799.64079 0.034319998 0.0039932257 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128114 ave 128114 max 128114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128114 Ave neighs/atom = 3558.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050455125 0.004366397 0.075464709) to (2.9747274 2.575546 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075464709) to (2.9747274 2.5761915 29.51431) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4858798 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2702572e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.0187455e-10) triclinic box = (0.0050455125 0.0043674914 0.075483622) to (2.9747274 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437508 estimated absolute RMS force accuracy = 1.8038228e-05 estimated relative force accuracy = 1.2526856e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040828763 -13.641546 13026.625 13024.272 19582.305 798.93055 0.016134797 0.023849431 -13.641546 13026.625 13024.272 19582.305 798.93055 0.016134797 0.023849431 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050467768 0.0043674914 0.075483622) to (2.9754727 2.5761915 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075483622) to (2.9754727 2.576837 29.521708) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4862522 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2720793e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.019502e-10) triclinic box = (0.0050467768 0.0043685857 0.075502536) to (2.9754727 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437253 estimated absolute RMS force accuracy = 1.8040362e-05 estimated relative force accuracy = 1.2528338e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0030834377 -13.641588 11254.617 11250.465 17770.844 799.89205 0.027359862 -0.013126559 -13.641588 11254.617 11250.465 17770.844 799.89205 0.027359862 -0.013126559 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005048041 0.0043685857 0.075502536) to (2.9762181 2.576837 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075502536) to (2.9762181 2.5774825 29.529105) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.4866246 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2739014e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0202586e-10) triclinic box = (0.005048041 0.00436968 0.075521449) to (2.9762181 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436998 estimated absolute RMS force accuracy = 1.8042541e-05 estimated relative force accuracy = 1.2529851e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040845524 -13.64163 9486.6205 9483.9394 15964.006 797.44566 -0.031290421 -0.0021330434 -13.64163 9486.6205 9483.9394 15964.006 797.44566 -0.031290421 -0.0021330434 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 114.8% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050493052 0.00436968 0.075521449) to (2.9769635 2.5774825 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075521449) to (2.9769635 2.578128 29.536502) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.486997 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2757236e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0210152e-10) triclinic box = (0.0050493052 0.0043707744 0.075540362) to (2.9769635 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436744 estimated absolute RMS force accuracy = 1.8044766e-05 estimated relative force accuracy = 1.2531397e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040825219 -13.641661 7727.0789 7723.2116 14168.698 795.69276 -0.025566213 0.0087889234 -13.641661 7727.0789 7723.2116 14168.698 795.69276 -0.025566213 0.0087889234 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050505694 0.0043707744 0.075540362) to (2.9777088 2.578128 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075540362) to (2.9777088 2.5787735 29.543899) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4873694 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2775457e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0217718e-10) triclinic box = (0.0050505694 0.0043718687 0.075559276) to (2.9777088 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436489 estimated absolute RMS force accuracy = 1.8047038e-05 estimated relative force accuracy = 1.2532974e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040847716 -13.641681 5973.0205 5970.3064 12375.499 795.15524 0.010855503 -0.0054380412 -13.641681 5973.0205 5970.3064 12375.499 795.15524 0.010855503 -0.0054380412 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127814 ave 127814 max 127814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127814 Ave neighs/atom = 3550.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050518337 0.0043718687 0.075559276) to (2.9784542 2.5787735 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075559276) to (2.9784542 2.579419 29.551296) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4877418 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2793678e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0225284e-10) triclinic box = (0.0050518337 0.004372963 0.075578189) to (2.9784542 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436234 estimated absolute RMS force accuracy = 1.8049356e-05 estimated relative force accuracy = 1.2534584e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040867015 -13.641703 4223.8093 4219.9996 10587.63 795.42958 -0.045699061 0.0081465137 -13.641703 4223.8093 4219.9996 10587.63 795.42958 -0.045699061 0.0081465137 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050530979 0.004372963 0.075578189) to (2.9791995 2.579419 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075578189) to (2.9791995 2.5800645 29.558693) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4881142 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.2811899e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0232849e-10) triclinic box = (0.0050530979 0.0043740574 0.075597103) to (2.9791995 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843598 estimated absolute RMS force accuracy = 1.8051722e-05 estimated relative force accuracy = 1.2536227e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040864012 -13.641721 2478.2926 2475.6156 8803.3449 793.73399 0.010642296 0.049081215 -13.641721 2478.2926 2475.6156 8803.3449 793.73399 0.010642296 0.049081215 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 3546.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050543621 0.0043740574 0.075597103) to (2.9799449 2.5800645 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075597103) to (2.9799449 2.58071 29.56609) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.4884866 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.283012e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0240415e-10) triclinic box = (0.0050543621 0.0043751517 0.075616016) to (2.9799449 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435726 estimated absolute RMS force accuracy = 1.8054135e-05 estimated relative force accuracy = 1.2537903e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040877751 -13.641728 740.67201 737.90771 7027.4706 791.27832 -0.043913921 0.023746333 -13.641728 740.67201 737.90771 7027.4706 791.27832 -0.043913921 0.023746333 Loop time of 6.12e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050556263 0.0043751517 0.075616016) to (2.9806903 2.58071 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.075616016) to (2.9806903 2.5813555 29.573487) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.488859 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2848342e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0247981e-10) triclinic box = (0.0050556263 0.004376246 0.07563493) to (2.9806903 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435471 estimated absolute RMS force accuracy = 1.8056597e-05 estimated relative force accuracy = 1.2539612e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.00408795 -13.641737 -990.85359 -995.74961 5255.175 792.14559 -0.010101225 0.047434562 -13.641737 -990.85359 -995.74961 5255.175 792.14559 -0.010101225 0.047434562 Loop time of 5.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127494 ave 127494 max 127494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127494 Ave neighs/atom = 3541.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050568905 0.004376246 0.07563493) to (2.9814356 2.5813555 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.07563493) to (2.9814356 2.582001 29.580884) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4892314 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2866563e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0255547e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040889701 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050829 -0.0095187782 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050829 -0.0095187782 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050581548 0.0043773404 0.075653843) to (2.982181 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075653843) to (2.982181 2.5826465 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2884784e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0263112e-10) triclinic box = (0.0050581548 0.0043784347 0.075672757) to (2.982181 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434963 estimated absolute RMS force accuracy = 1.8061665e-05 estimated relative force accuracy = 1.2543132e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.004087877 -13.641735 -4441.4039 -4445.1442 1735.9414 789.83442 -0.022062697 -0.012413934 -13.641735 -4441.4039 -4445.1442 1735.9414 789.83442 -0.022062697 -0.012413934 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005059419 0.0043784347 0.075672757) to (2.9829263 2.5826465 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.075672757) to (2.9829263 2.583292 29.595678) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4899762 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2903005e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0270678e-10) triclinic box = (0.005059419 0.004379529 0.07569167) to (2.9829263 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434708 estimated absolute RMS force accuracy = 1.8064273e-05 estimated relative force accuracy = 1.2544943e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040864913 -13.641723 -6157.968 -6162.7404 -22.732639 788.42037 -0.0067172054 -0.012197966 -13.641723 -6157.968 -6162.7404 -22.732639 788.42037 -0.0067172054 -0.012197966 Loop time of 1.403e-06 on 1 procs for 0 steps with 36 atoms 356.4% 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 | | 1.403e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050606832 0.004379529 0.07569167) to (2.9836717 2.583292 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.07569167) to (2.9836717 2.5839375 29.603075) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.4903486 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2921226e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.0278244e-10) triclinic box = (0.0050606832 0.0043806234 0.075710584) to (2.9836717 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434454 estimated absolute RMS force accuracy = 1.8066931e-05 estimated relative force accuracy = 1.2546789e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040882136 -13.641709 -7871.9275 -7875.0165 -1773.4934 789.57411 -0.029569405 0.0097602805 -13.641709 -7871.9275 -7875.0165 -1773.4934 789.57411 -0.029569405 0.0097602805 Loop time of 1.323e-06 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.323e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050619474 0.0043806234 0.075710584) to (2.984417 2.5839375 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075710584) to (2.984417 2.584583 29.610472) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.490721 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2939448e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.028581e-10) triclinic box = (0.0050619474 0.0043817177 0.075729497) to (2.984417 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184342 estimated absolute RMS force accuracy = 1.8069639e-05 estimated relative force accuracy = 1.254867e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040896115 -13.641691 -9579.8564 -9582.3527 -3514.4107 787.63457 -0.040074823 -0.01343035 -13.641691 -9579.8564 -9582.3527 -3514.4107 787.63457 -0.040074823 -0.01343035 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 321.9% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126970 ave 126970 max 126970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126970 Ave neighs/atom = 3526.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050632117 0.0043817177 0.075729497) to (2.9851624 2.584583 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075729497) to (2.9851624 2.5852285 29.617869) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4910934 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.2957669e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0293376e-10) triclinic box = (0.0050632117 0.0043828121 0.075748411) to (2.9851624 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433946 estimated absolute RMS force accuracy = 1.8072397e-05 estimated relative force accuracy = 1.2550585e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0026280045 -13.641671 -11282.444 -11287.207 -5256.8716 787.28365 -0.055243299 -0.057380243 -13.641671 -11282.444 -11287.207 -5256.8716 787.28365 -0.055243299 -0.057380243 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 374.5% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050644759 0.0043828121 0.075748411) to (2.9859078 2.5852285 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075748411) to (2.9859078 2.585874 29.625267) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4914658 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.297589e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0300941e-10) triclinic box = (0.0050644759 0.0043839064 0.075767324) to (2.9859078 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433692 estimated absolute RMS force accuracy = 1.8075206e-05 estimated relative force accuracy = 1.2552536e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.004090533 -13.641636 -12982.404 -12985.715 -6985.6135 789.63371 -0.014512509 0.014467806 -13.641636 -12982.404 -12985.715 -6985.6135 789.63371 -0.014512509 0.014467806 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050657401 0.0043839064 0.075767324) to (2.9866531 2.585874 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075767324) to (2.9866531 2.5865195 29.632664) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4918382 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.2994111e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0308507e-10) triclinic box = (0.0050657401 0.0043850007 0.075786237) to (2.9866531 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433438 estimated absolute RMS force accuracy = 1.8078067e-05 estimated relative force accuracy = 1.2554523e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040958533 -13.641607 -14676.064 -14678.923 -8710.0321 786.05944 -0.0079983105 -0.021276087 -13.641607 -14676.064 -14678.923 -8710.0321 786.05944 -0.0079983105 -0.021276087 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 415.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050670043 0.0043850007 0.075786237) to (2.9873985 2.5865195 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075786237) to (2.9873985 2.587165 29.640061) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.4922106 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3012332e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0316073e-10) triclinic box = (0.0050670043 0.0043860951 0.075805151) to (2.9873985 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433185 estimated absolute RMS force accuracy = 1.8080979e-05 estimated relative force accuracy = 1.2556545e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040947906 -13.641568 -16361.321 -16365.031 -10432.264 781.4057 0.024508858 -0.039906291 -13.641568 -16361.321 -16365.031 -10432.264 781.4057 0.024508858 -0.039906291 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050682685 0.0043860951 0.075805151) to (2.9881438 2.587165 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075805151) to (2.9881438 2.5878105 29.647458) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.492583 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3030554e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0323639e-10) triclinic box = (0.0050682685 0.0043871894 0.075824064) to (2.9881438 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432931 estimated absolute RMS force accuracy = 1.8083944e-05 estimated relative force accuracy = 1.2558604e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040953617 -13.64152 -18037.966 -18041.461 -12147.76 781.71311 0.013649414 -0.013210407 -13.64152 -18037.966 -18041.461 -12147.76 781.71311 0.013649414 -0.013210407 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050695328 0.0043871894 0.075824064) to (2.9888892 2.5878105 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075824064) to (2.9888892 2.588456 29.654855) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4929554 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3048775e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.0331204e-10) triclinic box = (0.0050695328 0.0043882837 0.075842978) to (2.9888892 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432677 estimated absolute RMS force accuracy = 1.8086962e-05 estimated relative force accuracy = 1.25607e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040983637 -13.641469 -19710.365 -19713.599 -13856.874 780.51489 -0.015895211 0.051589661 -13.641469 -19710.365 -19713.599 -13856.874 780.51489 -0.015895211 0.051589661 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005070797 0.0043882837 0.075842978) to (2.9896346 2.588456 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075842978) to (2.9896346 2.5891015 29.662252) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4933278 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3066996e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.033877e-10) triclinic box = (0.005070797 0.0043893781 0.075861891) to (2.9896346 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432424 estimated absolute RMS force accuracy = 1.8090032e-05 estimated relative force accuracy = 1.2562832e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040998176 -13.641414 -21378.086 -21379.956 -15564.414 779.5333 0.014669253 -0.037598222 -13.641414 -21378.086 -21379.956 -15564.414 779.5333 0.014669253 -0.037598222 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126244 ave 126244 max 126244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126244 Ave neighs/atom = 3506.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050720612 0.0043893781 0.075861891) to (2.9903799 2.5891015 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075861891) to (2.9903799 2.589747 29.669649) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4937002 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3085217e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0346336e-10) triclinic box = (0.0050720612 0.0043904724 0.075880805) to (2.9903799 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843217 estimated absolute RMS force accuracy = 1.8093157e-05 estimated relative force accuracy = 1.2565002e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0040983768 -13.641357 -23037.813 -23042.468 -17266.162 778.07587 -0.017476237 -0.049024807 -13.641357 -23037.813 -23042.468 -17266.162 778.07587 -0.017476237 -0.049024807 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050733254 0.0043904724 0.075880805) to (2.9911253 2.589747 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075880805) to (2.9911253 2.5903925 29.677046) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.4940726 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.3103438e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0353902e-10) triclinic box = (0.0050733254 0.0043915667 0.075899718) to (2.9911253 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431916 estimated absolute RMS force accuracy = 1.8096335e-05 estimated relative force accuracy = 1.2567209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0035528213 -13.641292 -24693.492 -24696.965 -18960.13 777.72095 0.017557835 0.032500354 -13.641292 -24693.492 -24696.965 -18960.13 777.72095 0.017557835 0.032500354 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050745897 0.0043915667 0.075899718) to (2.9918706 2.5903925 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075899718) to (2.9918706 2.591038 29.684443) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.494445 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.312166e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0361468e-10) triclinic box = (0.0050745897 0.0043926611 0.075918632) to (2.9918706 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431663 estimated absolute RMS force accuracy = 1.8099568e-05 estimated relative force accuracy = 1.2569454e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.004103401 -13.641217 -26344 -26346.584 -20645.488 775.8947 0.027365832 -0.020030451 -13.641217 -26344 -26346.584 -20645.488 775.8947 0.027365832 -0.020030451 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050758539 0.0043926611 0.075918632) to (2.992616 2.591038 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075918632) to (2.992616 2.5916835 29.69184) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4948174 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3139881e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0369033e-10) triclinic box = (0.0050758539 0.0043937554 0.075937545) to (2.992616 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843141 estimated absolute RMS force accuracy = 1.8102855e-05 estimated relative force accuracy = 1.2571737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0041094245 -13.641146 -27987.456 -27990.333 -22328.283 774.86761 1.8201282e-05 -0.022955832 -13.641146 -27987.456 -27990.333 -22328.283 774.86761 1.8201282e-05 -0.022955832 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050771181 0.0043937554 0.075937545) to (2.9933614 2.5916835 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075937545) to (2.9933614 2.592329 29.699237) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4951898 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3158102e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0376599e-10) triclinic box = (0.0050771181 0.0043948497 0.075956459) to (2.9933614 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431156 estimated absolute RMS force accuracy = 1.8106198e-05 estimated relative force accuracy = 1.2574059e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0043875413 -13.641066 -29627.08 -29629.901 -24004.714 774.57619 0.014820124 0.0032646566 -13.641066 -29627.08 -29629.901 -24004.714 774.57619 0.014820124 0.0032646566 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 atoms 474.7% 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 | | 6.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050783823 0.0043948497 0.075956459) to (2.9941067 2.592329 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075956459) to (2.9941067 2.5929745 29.706634) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4955622 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3176323e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0384165e-10) triclinic box = (0.0050783823 0.0043959441 0.075975372) to (2.9941067 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430903 estimated absolute RMS force accuracy = 1.8109597e-05 estimated relative force accuracy = 1.2576419e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0046728021 -13.640973 -31258.971 -31262.439 -25672.829 772.44995 0.05272815 -0.0094446113 -13.640973 -31258.971 -31262.439 -25672.829 772.44995 0.05272815 -0.0094446113 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050796466 0.0043959441 0.075975372) to (2.9948521 2.5929745 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075975372) to (2.9948521 2.59362 29.714031) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.4959346 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3194544e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0391731e-10) triclinic box = (0.0050796466 0.0043970384 0.075994286) to (2.9948521 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843065 estimated absolute RMS force accuracy = 1.8113053e-05 estimated relative force accuracy = 1.2578819e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.004954595 -13.640889 -32886.669 -32889.077 -27340.072 771.7426 0.041590216 0.018380845 -13.640889 -32886.669 -32889.077 -27340.072 771.7426 0.041590216 0.018380845 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050809108 0.0043970384 0.075994286) to (2.9955974 2.59362 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.075994286) to (2.9955974 2.5942655 29.721428) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.496307 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3212765e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0399296e-10) triclinic box = (0.0050809108 0.0043981327 0.076013199) to (2.9955974 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430397 estimated absolute RMS force accuracy = 1.8116565e-05 estimated relative force accuracy = 1.2581258e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.005224568 -13.640796 -34510.183 -34513.215 -29001.503 772.48735 -0.011465592 -0.0033480259 -13.640796 -34510.183 -34513.215 -29001.503 772.48735 -0.011465592 -0.0033480259 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005082175 0.0043981327 0.076013199) to (2.9963428 2.5942655 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076013199) to (2.9963428 2.594911 29.728825) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4966794 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3230987e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0406862e-10) triclinic box = (0.005082175 0.0043992271 0.076032112) to (2.9963428 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430143 estimated absolute RMS force accuracy = 1.8120134e-05 estimated relative force accuracy = 1.2583737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 248 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0.0055069714 -13.640696 -36129.044 -36133.595 -30655.663 771.21635 -0.001782119 0.018122916 -13.640696 -36129.044 -36133.595 -30655.663 771.21635 -0.001782119 0.018122916 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125498 ave 125498 max 125498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125498 Ave neighs/atom = 3486.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 650.26050831955251397 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050568905 0.0043992271 0.076032112) to (2.9814356 2.594911 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.076032112) to (2.9814356 2.582001 29.736223) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4970518 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.3249208e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0414428e-10) triclinic box = (0.0050568905 0.0043773404 0.075653843) to (2.9814356 2.582001 29.588281) with tilt (-1.4896038 -7.2884784e-11 -3.0263112e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059107e-05 estimated relative force accuracy = 1.2541355e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 248 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 248 0 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050795 -0.009518776 -13.641737 -2720.6589 -2722.5129 3492.3903 791.14055 0.0045050795 -0.009518776 250 0 -13.641738 -2710.107 -2711.7211 3482.6003 791.79052 0.0079633409 -0.0011519026 -13.641738 -2710.107 -2711.7211 3482.6003 791.79052 0.0079633409 -0.0011519026 Loop time of 0.0832665 on 1 procs for 2 steps with 36 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 = -13.6417374957816 -13.6417379328561 -13.6417379328561 Force two-norm initial, final = 0.74573038 0.7432764 Force max component initial, final = 0.49354637 0.49216045 Final line search alpha, max atom move = 7.9369442e-07 3.90625e-07 Iterations, force evaluations = 2 15 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.074616 | 0.074616 | 0.074616 | 0.0 | 89.61 Bond | 1.3193e-05 | 1.3193e-05 | 1.3193e-05 | 0.0 | 0.02 Kspace | 0.00018039 | 0.00018039 | 0.00018039 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039838 | 0.0039838 | 0.0039838 | 0.0 | 4.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9587e-05 | 1.9587e-05 | 1.9587e-05 | 0.0 | 0.02 Other | | 0.004454 | | | 5.35 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 250 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 250 0.0040892999 -13.641738 -2710.107 -2711.7211 3482.6 791.79052 0.0079620483 -0.0011519012 -13.641738 -2710.107 -2711.7211 3482.6 791.79052 0.0079620483 -0.0011519012 288 0.0034221823 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044077661 0.032460124 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044077661 0.032460124 Loop time of 0.248483 on 1 procs for 38 steps with 36 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 = -13.6417379322627 -13.6417376080585 -13.6417377292202 Force two-norm initial, final = 0.009309989 0.0091285819 Force max component initial, final = 0.0040892999 0.0034221823 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23336 | 0.23336 | 0.23336 | 0.0 | 93.91 Bond | 4.2142e-05 | 4.2142e-05 | 4.2142e-05 | 0.0 | 0.02 Kspace | 0.00057215 | 0.00057215 | 0.00057215 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013167 | 0.013167 | 0.013167 | 0.0 | 5.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00134 | | | 0.54 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (0.0050352109 0.0043804801 0.07560773) to (2.9665248 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.07560773) to (2.9665248 2.5690879 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440315 estimated absolute RMS force accuracy = 1.8017719e-05 estimated relative force accuracy = 1.2512614e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0062069259 -13.640741 32897.68 32892.887 39885.651 808.88644 -0.011651454 0.013499921 -13.640741 32897.68 32892.887 39885.651 808.88644 -0.011651454 0.013499921 Loop time of 1.323e-06 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.323e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005036476 0.0043585777 0.075229691) to (2.9672702 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075229691) to (2.9672702 2.5697334 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440059 estimated absolute RMS force accuracy = 1.8019376e-05 estimated relative force accuracy = 1.2513764e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0058934579 -13.640834 31064.282 31060.638 38009.509 810.10419 0.039481932 -0.045067017 -13.640834 31064.282 31060.638 38009.509 810.10419 0.039481932 -0.045067017 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130166 Ave neighs/atom = 3615.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050377412 0.0043596728 0.075248593) to (2.9680155 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075248593) to (2.9680155 2.5703789 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439804 estimated absolute RMS force accuracy = 1.8021075e-05 estimated relative force accuracy = 1.2514944e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0055921873 -13.640934 29234.712 29231.488 36135.906 809.58127 -0.022141279 0.017569274 -13.640934 29234.712 29231.488 36135.906 809.58127 -0.022141279 0.017569274 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129932 ave 129932 max 129932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129932 Ave neighs/atom = 3609.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050390063 0.0043607679 0.075267495) to (2.9687609 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075267495) to (2.9687609 2.5710244 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439549 estimated absolute RMS force accuracy = 1.8022815e-05 estimated relative force accuracy = 1.2516152e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0052924564 -13.641025 27411.168 27408.713 34271.23 806.22331 0.0067689279 0.054017245 -13.641025 27411.168 27408.713 34271.23 806.22331 0.0067689279 0.054017245 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050402714 0.004361863 0.075286397) to (2.9695063 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075286397) to (2.9695063 2.5716699 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439293 estimated absolute RMS force accuracy = 1.8024598e-05 estimated relative force accuracy = 1.251739e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0049864849 -13.641106 25598 25592.897 32415.106 806.26422 0.04515869 0.013716287 -13.641106 25598 25592.897 32415.106 806.26422 0.04515869 0.013716287 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 140.6% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129502 ave 129502 max 129502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129502 Ave neighs/atom = 3597.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050415365 0.0043629581 0.075305299) to (2.9702516 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075305299) to (2.9702516 2.5723154 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439038 estimated absolute RMS force accuracy = 1.8026423e-05 estimated relative force accuracy = 1.2518658e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0046823362 -13.641185 23785.191 23782.803 30567.048 806.78181 -0.041927306 -0.0022252382 -13.641185 23785.191 23782.803 30567.048 806.78181 -0.041927306 -0.0022252382 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 273.6% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129214 ave 129214 max 129214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129214 Ave neighs/atom = 3589.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050428017 0.0043640533 0.075324201) to (2.970997 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075324201) to (2.970997 2.5729609 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438783 estimated absolute RMS force accuracy = 1.8028291e-05 estimated relative force accuracy = 1.2519955e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0043846232 -13.641259 21978.623 21976.235 28720.464 805.5273 0.017032943 0.013969914 -13.641259 21978.623 21976.235 28720.464 805.5273 0.017032943 0.013969914 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 393.7% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050440668 0.0043651484 0.075343103) to (2.9717423 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075343103) to (2.9717423 2.5736064 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438528 estimated absolute RMS force accuracy = 1.8030203e-05 estimated relative force accuracy = 1.2521283e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.004072539 -13.641333 20180.363 20175.715 26877.888 802.42489 0.034472415 -0.012294206 -13.641333 20180.363 20175.715 26877.888 802.42489 0.034472415 -0.012294206 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 3571.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050453319 0.0043662435 0.075362005) to (2.9724877 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075362005) to (2.9724877 2.5742519 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438273 estimated absolute RMS force accuracy = 1.8032158e-05 estimated relative force accuracy = 1.2522641e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038858149 -13.641387 18387.3 18384.905 25045.92 802.27407 -0.022264815 0.018197216 -13.641387 18387.3 18384.905 25045.92 802.27407 -0.022264815 0.018197216 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050465971 0.0043673386 0.075380907) to (2.973233 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075380907) to (2.973233 2.5748974 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438018 estimated absolute RMS force accuracy = 1.8034158e-05 estimated relative force accuracy = 1.2524029e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0035256661 -13.641446 16598.461 16595.145 23217.318 803.4408 -0.043500613 -0.0074542878 -13.641446 16598.461 16595.145 23217.318 803.4408 -0.043500613 -0.0074542878 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050478622 0.0043684337 0.075399808) to (2.9739784 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.075399808) to (2.9739784 2.5755429 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437763 estimated absolute RMS force accuracy = 1.8036202e-05 estimated relative force accuracy = 1.2525449e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.003888702 -13.641505 14814.057 14810.786 21389.785 800.19909 -0.00060695944 0.016480915 -13.641505 14814.057 14810.786 21389.785 800.19909 -0.00060695944 0.016480915 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128111 ave 128111 max 128111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128111 Ave neighs/atom = 3558.6389 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050491273 0.0043695289 0.07541871) to (2.9747238 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.07541871) to (2.9747238 2.5761884 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437508 estimated absolute RMS force accuracy = 1.8038291e-05 estimated relative force accuracy = 1.25269e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.004295361 -13.641547 13036.972 13034.336 19572.979 799.54522 0.027006424 -0.028590851 -13.641547 13036.972 13034.336 19572.979 799.54522 0.027006424 -0.028590851 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050503924 0.004370624 0.075437612) to (2.9754691 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075437612) to (2.9754691 2.5768339 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437254 estimated absolute RMS force accuracy = 1.8040425e-05 estimated relative force accuracy = 1.2528382e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0034982008 -13.641588 11265.119 11260.891 17761.54 800.66897 -0.00917525 -0.031272671 -13.641588 11265.119 11260.891 17761.54 800.66897 -0.00917525 -0.031272671 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 296.4% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050516576 0.0043717191 0.075456514) to (2.9762145 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075456514) to (2.9762145 2.5774794 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436999 estimated absolute RMS force accuracy = 1.8042605e-05 estimated relative force accuracy = 1.2529895e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038923567 -13.641632 9496.8565 9493.7365 15954.57 798.07671 0.04089814 -0.029348424 -13.641632 9496.8565 9493.7365 15954.57 798.07671 0.04089814 -0.029348424 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050529227 0.0043728142 0.075475416) to (2.9769598 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075475416) to (2.9769598 2.5781249 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436744 estimated absolute RMS force accuracy = 1.804483e-05 estimated relative force accuracy = 1.2531441e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.00347581 -13.64166 7737.7247 7734.1691 14159.35 796.34878 -0.023209736 -0.034351102 -13.64166 7737.7247 7734.1691 14159.35 796.34878 -0.023209736 -0.034351102 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050541878 0.0043739093 0.075494318) to (2.9777052 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.075494318) to (2.9777052 2.5787704 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843649 estimated absolute RMS force accuracy = 1.8047103e-05 estimated relative force accuracy = 1.2533019e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038935571 -13.641682 5983.5013 5980.8113 12366.221 795.95528 -0.01211859 -0.037880875 -13.641682 5983.5013 5980.8113 12366.221 795.95528 -0.01211859 -0.037880875 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127814 ave 127814 max 127814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127814 Ave neighs/atom = 3550.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005055453 0.0043750045 0.07551322) to (2.9784506 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.07551322) to (2.9784506 2.5794159 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436235 estimated absolute RMS force accuracy = 1.8049422e-05 estimated relative force accuracy = 1.253463e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.003466433 -13.641703 4234.2864 4230.5314 10578.33 795.8788 0.0016375886 -0.033513219 -13.641703 4234.2864 4230.5314 10578.33 795.8788 0.0016375886 -0.033513219 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050567181 0.0043760996 0.075532122) to (2.9791959 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075532122) to (2.9791959 2.5800614 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435981 estimated absolute RMS force accuracy = 1.8051788e-05 estimated relative force accuracy = 1.2536273e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0034501587 -13.641723 2488.5328 2485.9182 8793.9006 794.52534 0.014367719 -0.0096002734 -13.641723 2488.5328 2485.9182 8793.9006 794.52534 0.014367719 -0.0096002734 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 3546.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050579832 0.0043771947 0.075551024) to (2.9799413 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075551024) to (2.9799413 2.5807069 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435726 estimated absolute RMS force accuracy = 1.8054202e-05 estimated relative force accuracy = 1.2537949e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038962133 -13.641729 750.89945 748.31662 7018.0158 792.05814 -0.036157729 0.089706347 -13.641729 750.89945 748.31662 7018.0158 792.05814 -0.036157729 0.089706347 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050592483 0.0043782898 0.075569926) to (2.9806866 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075569926) to (2.9806866 2.5813524 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435472 estimated absolute RMS force accuracy = 1.8056664e-05 estimated relative force accuracy = 1.2539659e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0028459502 -13.641737 -980.38345 -985.31704 5245.7726 792.81806 -0.025223621 -0.011784589 -13.641737 -980.38345 -985.31704 5245.7726 792.81806 -0.025223621 -0.011784589 Loop time of 1.273e-06 on 1 procs for 0 steps with 36 atoms 314.2% 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 | | 1.273e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127490 ave 127490 max 127490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127490 Ave neighs/atom = 3541.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050605135 0.0043793849 0.075588828) to (2.981432 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.075588828) to (2.981432 2.5819979 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0034221833 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044078275 0.03246013 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044078275 0.03246013 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050617786 0.0043804801 0.07560773) to (2.9821773 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.07560773) to (2.9821773 2.5826434 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434963 estimated absolute RMS force accuracy = 1.8061734e-05 estimated relative force accuracy = 1.254318e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0042092015 -13.641735 -4431.1236 -4434.4705 1726.5507 790.46632 0.018906341 -0.0066701715 -13.641735 -4431.1236 -4434.4705 1726.5507 790.46632 0.018906341 -0.0066701715 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050630437 0.0043815752 0.075626632) to (2.9829227 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075626632) to (2.9829227 2.5832889 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434709 estimated absolute RMS force accuracy = 1.8064342e-05 estimated relative force accuracy = 1.2544992e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0034104528 -13.641725 -6147.8142 -6152.4755 -32.266989 789.22529 -0.015259784 0.050861119 -13.641725 -6147.8142 -6152.4755 -32.266989 789.22529 -0.015259784 0.050861119 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050643089 0.0043826703 0.075645534) to (2.9836681 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075645534) to (2.9836681 2.5839344 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434455 estimated absolute RMS force accuracy = 1.8067001e-05 estimated relative force accuracy = 1.2546838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0033901837 -13.641709 -7861.3186 -7864.8584 -1782.8596 790.35998 -0.038005969 0.010922864 -13.641709 -7861.3186 -7864.8584 -1782.8596 790.35998 -0.038005969 0.010922864 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005065574 0.0043837654 0.075664436) to (2.9844134 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075664436) to (2.9844134 2.5845799 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434201 estimated absolute RMS force accuracy = 1.8069709e-05 estimated relative force accuracy = 1.2548718e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0041830818 -13.64169 -9569.193 -9571.1532 -3523.9388 788.64728 -0.051526331 -0.012834525 -13.64169 -9569.193 -9571.1532 -3523.9388 788.64728 -0.051526331 -0.012834525 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 273.6% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126970 ave 126970 max 126970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126970 Ave neighs/atom = 3526.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050668391 0.0043848605 0.075683337) to (2.9851588 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075683337) to (2.9851588 2.5852254 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433947 estimated absolute RMS force accuracy = 1.8072468e-05 estimated relative force accuracy = 1.2550634e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0039001998 -13.641671 -11272.202 -11276.734 -5266.3235 787.66068 0.077395507 0.018917426 -13.641671 -11272.202 -11276.734 -5266.3235 787.66068 0.077395507 0.018917426 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050681042 0.0043859557 0.075702239) to (2.9859041 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075702239) to (2.9859041 2.5858709 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433693 estimated absolute RMS force accuracy = 1.8075278e-05 estimated relative force accuracy = 1.2552586e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038993588 -13.641638 -12972.416 -12975.43 -6995.1589 790.38238 -0.044964878 0.040618824 -13.641638 -12972.416 -12975.43 -6995.1589 790.38238 -0.044964878 0.040618824 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050693694 0.0043870508 0.075721141) to (2.9866495 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075721141) to (2.9866495 2.5865164 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433439 estimated absolute RMS force accuracy = 1.8078139e-05 estimated relative force accuracy = 1.2554573e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0033382405 -13.641607 -14665.872 -14668.458 -8719.5487 786.59172 -0.012639075 0.014764335 -13.641607 -14665.872 -14668.458 -8719.5487 786.59172 -0.012639075 0.014764335 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050706345 0.0043881459 0.075740043) to (2.9873949 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075740043) to (2.9873949 2.5871619 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433185 estimated absolute RMS force accuracy = 1.8081053e-05 estimated relative force accuracy = 1.2556596e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0033264048 -13.641568 -16350.701 -16354.566 -10441.729 782.04079 -0.010922004 0.0064262727 -13.641568 -16350.701 -16354.566 -10441.729 782.04079 -0.010922004 0.0064262727 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050718996 0.004389241 0.075758945) to (2.9881402 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075758945) to (2.9881402 2.5878074 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432931 estimated absolute RMS force accuracy = 1.8084018e-05 estimated relative force accuracy = 1.2558655e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0039046848 -13.641521 -18027.981 -18031.172 -12157.309 782.26318 0.060495507 0.044198716 -13.641521 -18027.981 -18031.172 -12157.309 782.26318 0.060495507 0.044198716 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050731648 0.0043903361 0.075777847) to (2.9888856 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075777847) to (2.9888856 2.5884529 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432678 estimated absolute RMS force accuracy = 1.8087036e-05 estimated relative force accuracy = 1.2560751e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0041183682 -13.641468 -19699.633 -19702.873 -13866.288 781.3179 -0.0041773476 -0.043618857 -13.641468 -19699.633 -19702.873 -13866.288 781.3179 -0.0041773476 -0.043618857 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 410.4% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050744299 0.0043914313 0.075796749) to (2.9896309 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075796749) to (2.9896309 2.5890984 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432424 estimated absolute RMS force accuracy = 1.8090108e-05 estimated relative force accuracy = 1.2562884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0041104218 -13.641415 -21368.094 -21369.77 -15573.986 780.15592 0.02591679 -0.003475132 -13.641415 -21368.094 -21369.77 -15573.986 780.15592 0.02591679 -0.003475132 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 399.5% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126242 ave 126242 max 126242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126242 Ave neighs/atom = 3506.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005075695 0.0043925264 0.075815651) to (2.9903763 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075815651) to (2.9903763 2.5897439 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432171 estimated absolute RMS force accuracy = 1.8093232e-05 estimated relative force accuracy = 1.2565055e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0039079502 -13.641358 -23027.684 -23032.179 -17275.61 778.5923 -0.0064879748 -0.0087338415 -13.641358 -23027.684 -23032.179 -17275.61 778.5923 -0.0064879748 -0.0087338415 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050769601 0.0043936215 0.075834553) to (2.9911216 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075834553) to (2.9911216 2.5903894 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431917 estimated absolute RMS force accuracy = 1.8096411e-05 estimated relative force accuracy = 1.2567262e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0035385264 -13.641291 -24683.347 -24686.157 -18969.679 778.4967 -0.0084984384 0.044335585 -13.641291 -24683.347 -24686.157 -18969.679 778.4967 -0.0084984384 0.044335585 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050782253 0.0043947166 0.075853455) to (2.991867 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075853455) to (2.991867 2.5910349 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431664 estimated absolute RMS force accuracy = 1.8099645e-05 estimated relative force accuracy = 1.2569508e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0038152247 -13.641218 -26333.536 -26336.435 -20655.151 776.47155 -0.017453307 -0.012366286 -13.641218 -26333.536 -26336.435 -20655.151 776.47155 -0.017453307 -0.012366286 Loop time of 7.12e-07 on 1 procs for 0 steps with 36 atoms 280.9% 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 | | 7.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050794904 0.0043958117 0.075872357) to (2.9926124 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075872357) to (2.9926124 2.5916804 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843141 estimated absolute RMS force accuracy = 1.8102933e-05 estimated relative force accuracy = 1.2571791e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0040950363 -13.641147 -27977.458 -27980.155 -22337.918 775.44117 0.0018009947 0.046981841 -13.641147 -27977.458 -27980.155 -22337.918 775.44117 0.0018009947 0.046981841 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050807555 0.0043969069 0.075891259) to (2.9933577 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075891259) to (2.9933577 2.5923259 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431157 estimated absolute RMS force accuracy = 1.8106277e-05 estimated relative force accuracy = 1.2574114e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0043762236 -13.641067 -29616.647 -29619.679 -24014.339 775.16816 -0.010445907 -0.027607712 -13.641067 -29616.647 -29619.679 -24014.339 775.16816 -0.010445907 -0.027607712 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 195.7% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050820207 0.004398002 0.075910161) to (2.9941031 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075910161) to (2.9941031 2.5929714 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430904 estimated absolute RMS force accuracy = 1.8109677e-05 estimated relative force accuracy = 1.2576475e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0046584376 -13.640973 -31248.84 -31252.166 -25682.351 772.99442 -0.030064526 -0.033765919 -13.640973 -31248.84 -31252.166 -25682.351 772.99442 -0.030064526 -0.033765919 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050832858 0.0043990971 0.075929063) to (2.9948484 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075929063) to (2.9948484 2.5936169 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843065 estimated absolute RMS force accuracy = 1.8113133e-05 estimated relative force accuracy = 1.2578875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.0049418867 -13.640889 -32876.626 -32878.744 -27349.726 772.43457 0.0017193984 -0.011522332 -13.640889 -32876.626 -32878.744 -27349.726 772.43457 0.0017193984 -0.011522332 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050845509 0.0044001922 0.075947965) to (2.9955938 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075947965) to (2.9955938 2.5942624 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430397 estimated absolute RMS force accuracy = 1.8116646e-05 estimated relative force accuracy = 1.2581314e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.00521362 -13.640798 -34500.236 -34503.189 -29011.06 772.98382 0.0080716 0.047411918 -13.640798 -34500.236 -34503.189 -29011.06 772.98382 0.0080716 0.047411918 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005085816 0.0044012873 0.075966866) to (2.9963391 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075966866) to (2.9963391 2.5949079 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430144 estimated absolute RMS force accuracy = 1.8120216e-05 estimated relative force accuracy = 1.2583794e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 288 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0.005493012 -13.640696 -36118.706 -36123.533 -30665.339 771.71393 -0.0079769815 0.038689478 -13.640696 -36118.706 -36123.533 -30665.339 771.71393 -0.0079769815 0.038689478 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125498 ave 125498 max 125498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125498 Ave neighs/atom = 3486.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 646.46227490336434585 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050605135 0.0044023825 0.075985768) to (2.981432 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.075985768) to (2.981432 2.5819979 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 288 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 288 0 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044077764 0.032460124 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044077764 0.032460124 289 0 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.0004407787 0.032460124 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.0004407787 0.032460124 Loop time of 0.0523297 on 1 procs for 1 steps with 36 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6417377292203 -13.6417377292203 -13.6417377292203 Force two-norm initial, final = 0.74332446 0.74332446 Force max component initial, final = 0.49219234 0.49219234 Final line search alpha, max atom move = 7.9364299e-07 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046986 | 0.046986 | 0.046986 | 0.0 | 89.79 Bond | 8.293e-06 | 8.293e-06 | 8.293e-06 | 0.0 | 0.02 Kspace | 0.00011177 | 0.00011177 | 0.00011177 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024883 | 0.0024883 | 0.0024883 | 0.0 | 4.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.057e-05 | 1.057e-05 | 1.057e-05 | 0.0 | 0.02 Other | | 0.002724 | | | 5.21 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 289 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 289 0.0034221839 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044082932 0.032460137 -13.641738 -2710.2671 -2711.9345 3482.8148 791.81696 -0.00044082932 0.032460137 320 0.0041806227 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287494 -0.062131206 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287494 -0.062131206 Loop time of 0.202283 on 1 procs for 31 steps with 36 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417377290132 -13.6417374211768 -13.6417375491933 Force two-norm initial, final = 0.0092960573 0.0086438333 Force max component initial, final = 0.0034221839 0.0041806227 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 31 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18997 | 0.18997 | 0.18997 | 0.0 | 93.91 Bond | 4.0896e-05 | 4.0896e-05 | 4.0896e-05 | 0.0 | 0.02 Kspace | 0.00049446 | 0.00049446 | 0.00049446 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010752 | 0.010752 | 0.010752 | 0.0 | 5.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00103 | | | 0.51 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (0.0050352109 0.0043804801 0.07560773) to (2.9665248 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.07560773) to (2.9665248 2.5690879 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.0454865e-10) triclinic box = (0.0050352109 0.0043585777 0.075229691) to (2.9665248 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440315 estimated absolute RMS force accuracy = 1.8017719e-05 estimated relative force accuracy = 1.2512614e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.006222314 -13.640742 32897.489 32892.676 39885.928 808.88288 0.0088160894 -0.022213488 -13.640742 32897.489 32892.676 39885.928 808.88288 0.0088160894 -0.022213488 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005036476 0.0043585777 0.075229691) to (2.9672702 2.5690879 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075229691) to (2.9672702 2.5697334 29.440386) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4821534 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1316686e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.030259e-10) triclinic box = (0.005036476 0.0043596728 0.075248593) to (2.9672702 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440059 estimated absolute RMS force accuracy = 1.8019376e-05 estimated relative force accuracy = 1.2513764e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0059098447 -13.640835 31063.98 31060.427 38009.71 810.06212 0.010789923 0.018694491 -13.640835 31063.98 31060.427 38009.71 810.06212 0.010789923 0.018694491 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 277.0% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130166 ave 130166 max 130166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130166 Ave neighs/atom = 3615.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050377412 0.0043596728 0.075248593) to (2.9680155 2.5697334 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075248593) to (2.9680155 2.5703789 29.447783) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4825258 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1334605e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0310204e-10) triclinic box = (0.0050377412 0.0043607679 0.075267495) to (2.9680155 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439804 estimated absolute RMS force accuracy = 1.8021075e-05 estimated relative force accuracy = 1.2514944e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0056076788 -13.640933 29234.59 29231.29 36136.2 809.6058 -0.063591047 -0.045367138 -13.640933 29234.59 29231.29 36136.2 809.6058 -0.063591047 -0.045367138 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 131.4% 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 | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129932 ave 129932 max 129932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129932 Ave neighs/atom = 3609.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050390063 0.0043607679 0.075267495) to (2.9687609 2.5703789 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075267495) to (2.9687609 2.5710244 29.45518) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4828982 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1352523e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0317818e-10) triclinic box = (0.0050390063 0.004361863 0.075286397) to (2.9687609 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439549 estimated absolute RMS force accuracy = 1.8022815e-05 estimated relative force accuracy = 1.2516152e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0053100724 -13.641025 27410.956 27408.487 34271.566 806.17822 -0.0033722391 0.026583388 -13.641025 27410.956 27408.487 34271.566 806.17822 -0.0033722391 0.026583388 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050402714 0.004361863 0.075286397) to (2.9695063 2.5710244 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075286397) to (2.9695063 2.5716699 29.462577) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.4832706 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1370442e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0325432e-10) triclinic box = (0.0050402714 0.0043629581 0.075305299) to (2.9695063 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439293 estimated absolute RMS force accuracy = 1.8024598e-05 estimated relative force accuracy = 1.251739e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0050036994 -13.641106 25597.826 25592.653 32415.471 806.29979 -0.025560115 0.0007666998 -13.641106 25597.826 25592.653 32415.471 806.29979 -0.025560115 0.0007666998 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 273.6% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129502 ave 129502 max 129502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129502 Ave neighs/atom = 3597.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050415365 0.0043629581 0.075305299) to (2.9702516 2.5716699 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075305299) to (2.9702516 2.5723154 29.469974) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.483643 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.1388361e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0333045e-10) triclinic box = (0.0050415365 0.0043640533 0.075324201) to (2.9702516 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439038 estimated absolute RMS force accuracy = 1.8026423e-05 estimated relative force accuracy = 1.2518658e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0046976451 -13.641185 23785.012 23782.506 30567.274 806.73743 -0.031584448 -0.014522921 -13.641185 23785.012 23782.506 30567.274 806.73743 -0.031584448 -0.014522921 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129214 ave 129214 max 129214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129214 Ave neighs/atom = 3589.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050428017 0.0043640533 0.075324201) to (2.970997 2.5723154 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075324201) to (2.970997 2.5729609 29.477371) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4840154 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.140628e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0340659e-10) triclinic box = (0.0050428017 0.0043651484 0.075343103) to (2.970997 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438783 estimated absolute RMS force accuracy = 1.8028291e-05 estimated relative force accuracy = 1.2519955e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.004399737 -13.641259 21978.368 21975.99 28720.679 805.54393 -0.021753587 0.0025205394 -13.641259 21978.368 21975.99 28720.679 805.54393 -0.021753587 0.0025205394 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 133.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050440668 0.0043651484 0.075343103) to (2.9717423 2.5729609 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075343103) to (2.9717423 2.5736064 29.484768) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4843878 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1424198e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0348273e-10) triclinic box = (0.0050440668 0.0043662435 0.075362005) to (2.9717423 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438528 estimated absolute RMS force accuracy = 1.8030203e-05 estimated relative force accuracy = 1.2521283e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041897458 -13.641333 20180.197 20175.438 26878.103 802.41254 -0.013384718 0.012401862 -13.641333 20180.197 20175.438 26878.103 802.41254 -0.013384718 0.012401862 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 3571.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050453319 0.0043662435 0.075362005) to (2.9724877 2.5736064 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075362005) to (2.9724877 2.5742519 29.492165) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4847602 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1442117e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.0355886e-10) triclinic box = (0.0050453319 0.0043673386 0.075380907) to (2.9724877 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438273 estimated absolute RMS force accuracy = 1.8032158e-05 estimated relative force accuracy = 1.2522641e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0037851056 -13.641387 18387.048 18384.697 25046.14 802.3189 -0.0060315227 0.009665234 -13.641387 18387.048 18384.697 25046.14 802.3189 -0.0060315227 0.009665234 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050465971 0.0043673386 0.075380907) to (2.973233 2.5742519 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075380907) to (2.973233 2.5748974 29.499562) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.4851326 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1460036e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.03635e-10) triclinic box = (0.0050465971 0.0043684337 0.075399808) to (2.973233 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438018 estimated absolute RMS force accuracy = 1.8034158e-05 estimated relative force accuracy = 1.2524029e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0034994132 -13.641446 16598.278 16594.871 23217.624 803.47472 -0.030691904 0.025311242 -13.641446 16598.278 16594.871 23217.624 803.47472 -0.030691904 0.025311242 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050478622 0.0043684337 0.075399808) to (2.9739784 2.5748974 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.075399808) to (2.9739784 2.5755429 29.506959) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.485505 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1477955e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0371114e-10) triclinic box = (0.0050478622 0.0043695289 0.07541871) to (2.9739784 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437763 estimated absolute RMS force accuracy = 1.8036202e-05 estimated relative force accuracy = 1.2525449e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041894084 -13.641505 14813.927 14810.623 21390.054 800.23204 -0.024556182 0.039494913 -13.641505 14813.927 14810.623 21390.054 800.23204 -0.024556182 0.039494913 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128110 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 3558.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050491273 0.0043695289 0.07541871) to (2.9747238 2.5755429 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.07541871) to (2.9747238 2.5761884 29.514356) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4858774 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1495873e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0378728e-10) triclinic box = (0.0050491273 0.004370624 0.075437612) to (2.9747238 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437508 estimated absolute RMS force accuracy = 1.8038291e-05 estimated relative force accuracy = 1.25269e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041902079 -13.641547 13036.799 13034.113 19573.324 799.57722 -0.078265355 0.069962996 -13.641547 13036.799 13034.113 19573.324 799.57722 -0.078265355 0.069962996 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050503924 0.004370624 0.075437612) to (2.9754691 2.5761884 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075437612) to (2.9754691 2.5768339 29.521754) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4862498 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1513792e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0386341e-10) triclinic box = (0.0050503924 0.0043717191 0.075456514) to (2.9754691 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437254 estimated absolute RMS force accuracy = 1.8040425e-05 estimated relative force accuracy = 1.2528382e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032840886 -13.641588 11264.931 11260.757 17761.871 800.64191 -0.035509481 -0.01141242 -13.641588 11264.931 11260.757 17761.871 800.64191 -0.035509481 -0.01141242 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050516576 0.0043717191 0.075456514) to (2.9762145 2.5768339 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075456514) to (2.9762145 2.5774794 29.529151) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4866222 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.1531711e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0393955e-10) triclinic box = (0.0050516576 0.0043728142 0.075475416) to (2.9762145 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436999 estimated absolute RMS force accuracy = 1.8042605e-05 estimated relative force accuracy = 1.2529895e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041871916 -13.641632 9496.65 9493.5643 15954.73 798.0347 -0.0001143232 0.024380021 -13.641632 9496.65 9493.5643 15954.73 798.0347 -0.0001143232 0.024380021 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 136.6% 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 | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050529227 0.0043728142 0.075475416) to (2.9769598 2.5774794 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075475416) to (2.9769598 2.5781249 29.536548) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.4869946 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.154963e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0401569e-10) triclinic box = (0.0050529227 0.0043739093 0.075494318) to (2.9769598 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436744 estimated absolute RMS force accuracy = 1.804483e-05 estimated relative force accuracy = 1.2531441e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.003284267 -13.64166 7737.4429 7733.9598 14159.609 796.33467 0.042397601 0.060502212 -13.64166 7737.4429 7733.9598 14159.609 796.33467 0.042397601 0.060502212 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050541878 0.0043739093 0.075494318) to (2.9777052 2.5781249 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.075494318) to (2.9777052 2.5787704 29.543945) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.487367 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1567548e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0409182e-10) triclinic box = (0.0050541878 0.0043750045 0.07551322) to (2.9777052 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843649 estimated absolute RMS force accuracy = 1.8047103e-05 estimated relative force accuracy = 1.2533019e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041778581 -13.641682 5983.2376 5980.654 12366.392 796.01156 -0.033431674 0.019890228 -13.641682 5983.2376 5980.654 12366.392 796.01156 -0.033431674 0.019890228 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127814 ave 127814 max 127814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127814 Ave neighs/atom = 3550.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005055453 0.0043750045 0.07551322) to (2.9784506 2.5787704 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.07551322) to (2.9784506 2.5794159 29.551342) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4877394 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1585467e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.0416796e-10) triclinic box = (0.005055453 0.0043760996 0.075532122) to (2.9784506 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436235 estimated absolute RMS force accuracy = 1.8049422e-05 estimated relative force accuracy = 1.253463e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032790959 -13.641703 4234.0732 4230.4051 10578.6 795.84319 -0.0089187317 0.017483012 -13.641703 4234.0732 4230.4051 10578.6 795.84319 -0.0089187317 0.017483012 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050567181 0.0043760996 0.075532122) to (2.9791959 2.5794159 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075532122) to (2.9791959 2.5800614 29.558739) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4881118 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1603386e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.042441e-10) triclinic box = (0.0050567181 0.0043771947 0.075551024) to (2.9791959 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435981 estimated absolute RMS force accuracy = 1.8051788e-05 estimated relative force accuracy = 1.2536273e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041815779 -13.641723 2488.3608 2485.697 8794.1077 794.50532 0.03011018 0.038417153 -13.641723 2488.3608 2485.697 8794.1077 794.50532 0.03011018 0.038417153 Loop time of 8.32e-07 on 1 procs for 0 steps with 36 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 3546.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050579832 0.0043771947 0.075551024) to (2.9799413 2.5800614 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075551024) to (2.9799413 2.5807069 29.566136) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4884842 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1621305e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0432024e-10) triclinic box = (0.0050579832 0.0043782898 0.075569926) to (2.9799413 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435726 estimated absolute RMS force accuracy = 1.8054202e-05 estimated relative force accuracy = 1.2537949e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032776988 -13.641729 750.7476 748.10619 7018.2293 792.04932 -0.004084159 0.0057878792 -13.641729 750.7476 748.10619 7018.2293 792.04932 -0.004084159 0.0057878792 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050592483 0.0043782898 0.075569926) to (2.9806866 2.5807069 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075569926) to (2.9806866 2.5813524 29.573533) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.4888566 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1639224e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0439637e-10) triclinic box = (0.0050592483 0.0043793849 0.075588828) to (2.9806866 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435472 estimated absolute RMS force accuracy = 1.8056664e-05 estimated relative force accuracy = 1.2539659e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032773497 -13.641738 -980.57706 -985.57419 5245.9958 792.836 -0.088416718 -0.019991227 -13.641738 -980.57706 -985.57419 5245.9958 792.836 -0.088416718 -0.019991227 Loop time of 2.515e-06 on 1 procs for 0 steps with 36 atoms 278.3% 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 | | 2.515e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127490 ave 127490 max 127490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127490 Ave neighs/atom = 3541.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050605135 0.0043793849 0.075588828) to (2.981432 2.5813524 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.075588828) to (2.981432 2.5819979 29.58093) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.489229 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1657142e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0447251e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.003279188 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287469 -0.062131211 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287469 -0.062131211 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050617786 0.0043804801 0.07560773) to (2.9821773 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.07560773) to (2.9821773 2.5826434 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.1675061e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0454865e-10) triclinic box = (0.0050617786 0.0043815752 0.075626632) to (2.9821773 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434963 estimated absolute RMS force accuracy = 1.8061734e-05 estimated relative force accuracy = 1.254318e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032813647 -13.641735 -4431.3115 -4434.6754 1726.8005 790.4524 -0.038367744 0.029155512 -13.641735 -4431.3115 -4434.6754 1726.8005 790.4524 -0.038367744 0.029155512 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050630437 0.0043815752 0.075626632) to (2.9829227 2.5826434 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075626632) to (2.9829227 2.5832889 29.595724) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4899738 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.169298e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0462478e-10) triclinic box = (0.0050630437 0.0043826703 0.075645534) to (2.9829227 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434709 estimated absolute RMS force accuracy = 1.8064342e-05 estimated relative force accuracy = 1.2544992e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041778851 -13.641725 -6148.0681 -6152.6526 -31.98864 789.19086 -0.0044640904 0.037675487 -13.641725 -6148.0681 -6152.6526 -31.98864 789.19086 -0.0044640904 0.037675487 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050643089 0.0043826703 0.075645534) to (2.9836681 2.5832889 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075645534) to (2.9836681 2.5839344 29.603121) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4903462 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1710899e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0470092e-10) triclinic box = (0.0050643089 0.0043837654 0.075664436) to (2.9836681 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434455 estimated absolute RMS force accuracy = 1.8067001e-05 estimated relative force accuracy = 1.2546838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032785573 -13.641709 -7861.5234 -7865.039 -1782.6526 790.3006 0.029837878 0.042802216 -13.641709 -7861.5234 -7865.039 -1782.6526 790.3006 0.029837878 0.042802216 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005065574 0.0043837654 0.075664436) to (2.9844134 2.5839344 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075664436) to (2.9844134 2.5845799 29.610519) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.4907186 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1728817e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.0477706e-10) triclinic box = (0.005065574 0.0043848605 0.075683337) to (2.9844134 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434201 estimated absolute RMS force accuracy = 1.8069709e-05 estimated relative force accuracy = 1.2548718e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041821094 -13.64169 -9569.4115 -9571.3766 -3523.576 788.60424 -0.014639763 0.021764455 -13.64169 -9569.4115 -9571.3766 -3523.576 788.60424 -0.014639763 0.021764455 Loop time of 1.293e-06 on 1 procs for 0 steps with 36 atoms 386.7% 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 | | 1.293e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126970 ave 126970 max 126970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126970 Ave neighs/atom = 3526.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050668391 0.0043848605 0.075683337) to (2.9851588 2.5845799 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075683337) to (2.9851588 2.5852254 29.617916) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.491091 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1746736e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.048532e-10) triclinic box = (0.0050668391 0.0043859557 0.075702239) to (2.9851588 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433947 estimated absolute RMS force accuracy = 1.8072468e-05 estimated relative force accuracy = 1.2550634e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032800678 -13.641671 -11272.407 -11276.974 -5266.089 787.71787 -0.010456789 -0.018614064 -13.641671 -11272.407 -11276.974 -5266.089 787.71787 -0.010456789 -0.018614064 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050681042 0.0043859557 0.075702239) to (2.9859041 2.5852254 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075702239) to (2.9859041 2.5858709 29.625313) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4914634 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1764655e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0492933e-10) triclinic box = (0.0050681042 0.0043870508 0.075721141) to (2.9859041 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433693 estimated absolute RMS force accuracy = 1.8075278e-05 estimated relative force accuracy = 1.2552586e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032749584 -13.641638 -12972.533 -12975.591 -6994.9219 790.43868 0.053594651 -0.0016259063 -13.641638 -12972.533 -12975.591 -6994.9219 790.43868 0.053594651 -0.0016259063 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050693694 0.0043870508 0.075721141) to (2.9866495 2.5858709 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075721141) to (2.9866495 2.5865164 29.63271) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4918358 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1782574e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0500547e-10) triclinic box = (0.0050693694 0.0043881459 0.075740043) to (2.9866495 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433439 estimated absolute RMS force accuracy = 1.8078139e-05 estimated relative force accuracy = 1.2554573e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041840195 -13.641607 -14666.019 -14668.624 -8719.2462 786.52884 -0.008176904 -0.020830369 -13.641607 -14666.019 -14668.624 -8719.2462 786.52884 -0.008176904 -0.020830369 Loop time of 1.202e-06 on 1 procs for 0 steps with 36 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 | | 1.202e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050706345 0.0043881459 0.075740043) to (2.9873949 2.5865164 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075740043) to (2.9873949 2.5871619 29.640107) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4922082 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1800492e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0508161e-10) triclinic box = (0.0050706345 0.004389241 0.075758945) to (2.9873949 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433185 estimated absolute RMS force accuracy = 1.8081053e-05 estimated relative force accuracy = 1.2556596e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032819205 -13.641568 -16350.884 -16354.766 -10441.619 782.06355 -0.047733222 -0.0046074029 -13.641568 -16350.884 -16354.766 -10441.619 782.06355 -0.047733222 -0.0046074029 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050718996 0.004389241 0.075758945) to (2.9881402 2.5871619 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075758945) to (2.9881402 2.5878074 29.647504) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.4925806 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.1818411e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0515774e-10) triclinic box = (0.0050718996 0.0043903361 0.075777847) to (2.9881402 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432931 estimated absolute RMS force accuracy = 1.8084018e-05 estimated relative force accuracy = 1.2558655e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041786329 -13.64152 -18028.104 -18031.323 -12157.022 782.2619 -0.0093152161 0.020832778 -13.64152 -18028.104 -18031.323 -12157.022 782.2619 -0.0093152161 0.020832778 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050731648 0.0043903361 0.075777847) to (2.9888856 2.5878074 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075777847) to (2.9888856 2.5884529 29.654901) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.492953 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.183633e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0523388e-10) triclinic box = (0.0050731648 0.0043914313 0.075796749) to (2.9888856 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432678 estimated absolute RMS force accuracy = 1.8087036e-05 estimated relative force accuracy = 1.2560751e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032790089 -13.641468 -19699.9 -19703.05 -13866.113 781.30957 -0.013216785 -0.031470099 -13.641468 -19699.9 -19703.05 -13866.113 781.30957 -0.013216785 -0.031470099 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050744299 0.0043914313 0.075796749) to (2.9896309 2.5884529 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075796749) to (2.9896309 2.5890984 29.662298) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4933254 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1854249e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0531002e-10) triclinic box = (0.0050744299 0.0043925264 0.075815651) to (2.9896309 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432424 estimated absolute RMS force accuracy = 1.8090108e-05 estimated relative force accuracy = 1.2562884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0032791312 -13.641415 -21368.27 -21370 -15573.716 780.17602 0.033744333 -0.026785266 -13.641415 -21368.27 -21370 -15573.716 780.17602 0.033744333 -0.026785266 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126242 ave 126242 max 126242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126242 Ave neighs/atom = 3506.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005075695 0.0043925264 0.075815651) to (2.9903763 2.5890984 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075815651) to (2.9903763 2.5897439 29.669695) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4936978 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1872167e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0538616e-10) triclinic box = (0.005075695 0.0043936215 0.075834553) to (2.9903763 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432171 estimated absolute RMS force accuracy = 1.8093232e-05 estimated relative force accuracy = 1.2565055e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.004183232 -13.641358 -23027.865 -23032.352 -17275.324 778.5462 -0.031157872 -0.073970959 -13.641358 -23027.865 -23032.352 -17275.324 778.5462 -0.031157872 -0.073970959 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050769601 0.0043936215 0.075834553) to (2.9911216 2.5897439 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075834553) to (2.9911216 2.5903894 29.677092) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4940702 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1890086e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0546229e-10) triclinic box = (0.0050769601 0.0043947166 0.075853455) to (2.9911216 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431917 estimated absolute RMS force accuracy = 1.8096411e-05 estimated relative force accuracy = 1.2567262e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0035889626 -13.641291 -24683.545 -24686.325 -18969.42 778.47012 0.026815745 0.014020482 -13.641291 -24683.545 -24686.325 -18969.42 778.47012 0.026815745 0.014020482 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050782253 0.0043947166 0.075853455) to (2.991867 2.5903894 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075853455) to (2.991867 2.5910349 29.684489) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.4944426 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1908005e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0553843e-10) triclinic box = (0.0050782253 0.0043958117 0.075872357) to (2.991867 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431664 estimated absolute RMS force accuracy = 1.8099645e-05 estimated relative force accuracy = 1.2569508e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0038651774 -13.641218 -26333.806 -26336.618 -20654.954 776.49152 -0.019164933 0.0035696984 -13.641218 -26333.806 -26336.618 -20654.954 776.49152 -0.019164933 0.0035696984 Loop time of 5.92e-07 on 1 procs for 0 steps with 36 atoms 168.9% 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 | | 5.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050794904 0.0043958117 0.075872357) to (2.9926124 2.5910349 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075872357) to (2.9926124 2.5916804 29.691886) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.494815 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1925924e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.0561457e-10) triclinic box = (0.0050794904 0.0043969069 0.075891259) to (2.9926124 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843141 estimated absolute RMS force accuracy = 1.8102933e-05 estimated relative force accuracy = 1.2571791e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0041866415 -13.641148 -27977.626 -27980.332 -22337.718 775.45386 -0.0020210901 0.053828743 -13.641148 -27977.626 -27980.332 -22337.718 775.45386 -0.0020210901 0.053828743 Loop time of 6.42e-07 on 1 procs for 0 steps with 36 atoms 311.5% 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 | | 6.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050807555 0.0043969069 0.075891259) to (2.9933577 2.5916804 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075891259) to (2.9933577 2.5923259 29.699283) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4951874 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1943843e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.056907e-10) triclinic box = (0.0050807555 0.004398002 0.075910161) to (2.9933577 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431157 estimated absolute RMS force accuracy = 1.8106277e-05 estimated relative force accuracy = 1.2574114e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.004425752 -13.641067 -29616.826 -29619.882 -24014.077 775.17519 -0.045258092 -0.058955546 -13.641067 -29616.826 -29619.882 -24014.077 775.17519 -0.045258092 -0.058955546 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050820207 0.004398002 0.075910161) to (2.9941031 2.5923259 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075910161) to (2.9941031 2.5929714 29.706681) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4955598 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.1961761e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0576684e-10) triclinic box = (0.0050820207 0.0043990971 0.075929063) to (2.9941031 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430904 estimated absolute RMS force accuracy = 1.8109677e-05 estimated relative force accuracy = 1.2576475e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0047076559 -13.640973 -31249.074 -31252.331 -25682.147 772.9908 -0.032377763 -0.023586873 -13.640973 -31249.074 -31252.331 -25682.147 772.9908 -0.032377763 -0.023586873 Loop time of 9.51e-07 on 1 procs for 0 steps with 36 atoms 210.3% 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 | | 9.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050832858 0.0043990971 0.075929063) to (2.9948484 2.5929714 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075929063) to (2.9948484 2.5936169 29.714078) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4959322 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.197968e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0584298e-10) triclinic box = (0.0050832858 0.0044001922 0.075947965) to (2.9948484 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843065 estimated absolute RMS force accuracy = 1.8113133e-05 estimated relative force accuracy = 1.2578875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0049919238 -13.640889 -32876.778 -32878.918 -27349.384 772.41637 0.015415633 0.035395004 -13.640889 -32876.778 -32878.918 -27349.384 772.41637 0.015415633 0.035395004 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050845509 0.0044001922 0.075947965) to (2.9955938 2.5936169 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075947965) to (2.9955938 2.5942624 29.721475) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.4963046 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.1997599e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0591912e-10) triclinic box = (0.0050845509 0.0044012873 0.075966866) to (2.9955938 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430397 estimated absolute RMS force accuracy = 1.8116646e-05 estimated relative force accuracy = 1.2581314e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0052637931 -13.640798 -34500.496 -34503.399 -29010.746 772.93943 -0.035332379 -0.0014457102 -13.640798 -34500.496 -34503.399 -29010.746 772.93943 -0.035332379 -0.0014457102 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005085816 0.0044012873 0.075966866) to (2.9963391 2.5942624 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075966866) to (2.9963391 2.5949079 29.728872) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.496677 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2015518e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0599525e-10) triclinic box = (0.005085816 0.0044023825 0.075985768) to (2.9963391 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430144 estimated absolute RMS force accuracy = 1.8120216e-05 estimated relative force accuracy = 1.2583794e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 320 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0.0055431475 -13.640696 -36118.908 -36123.675 -30665.006 771.76 0.036030826 -0.026515255 -13.640696 -36118.908 -36123.675 -30665.006 771.76 0.036030826 -0.026515255 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125498 ave 125498 max 125498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125498 Ave neighs/atom = 3486.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 646.46716871024545981 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050605135 0.0044023825 0.075985768) to (2.981432 2.5949079 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.075985768) to (2.981432 2.5819979 29.736269) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4970494 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.2033436e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0607139e-10) triclinic box = (0.0050605135 0.0043804801 0.07560773) to (2.981432 2.5819979 29.588327) with tilt (-1.4896014 -7.1675061e-11 -3.0454865e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435217 estimated absolute RMS force accuracy = 1.8059174e-05 estimated relative force accuracy = 1.2541403e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 320 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 320 0 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287456 -0.062131264 -13.641738 -2710.4703 -2712.0664 3483.1352 791.82082 0.041287456 -0.062131264 322 0 -13.641738 -2707.5046 -2709.7034 3480.6528 791.90377 -0.005721816 -0.023659561 -13.641738 -2707.5046 -2709.7034 3480.6528 791.90377 -0.005721816 -0.023659561 Loop time of 0.107682 on 1 procs for 2 steps with 36 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6417375489865 -13.6417377176283 -13.6417377176283 Force two-norm initial, final = 0.74337893 0.74276054 Force max component initial, final = 0.49223757 0.49188615 Final line search alpha, max atom move = 7.9413701e-07 3.90625e-07 Iterations, force evaluations = 2 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093764 | 0.093764 | 0.093764 | 0.0 | 87.08 Bond | 2.9747e-05 | 2.9747e-05 | 2.9747e-05 | 0.0 | 0.03 Kspace | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059717 | 0.0059717 | 0.0059717 | 0.0 | 5.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.9554e-05 | 2.9554e-05 | 2.9554e-05 | 0.0 | 0.03 Other | | 0.007564 | | | 7.02 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435218 estimated absolute RMS force accuracy = 1.8059191e-05 estimated relative force accuracy = 1.2541414e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 322 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 322 0.0032791884 -13.641738 -2707.5046 -2709.7034 3480.6525 791.90377 -0.0057418509 -0.023666366 -13.641738 -2707.5046 -2709.7034 3480.6525 791.90377 -0.0057418509 -0.023666366 357 0.0025549991 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622687 -0.012551787 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622687 -0.012551787 Loop time of 0.507707 on 1 procs for 35 steps with 36 atoms 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417377177434 -13.6417374279351 -13.6417371462752 Force two-norm initial, final = 0.008091324 0.0079854178 Force max component initial, final = 0.0032791884 0.0025549991 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 35 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43738 | 0.43738 | 0.43738 | 0.0 | 86.15 Bond | 0.00011673 | 0.00011673 | 0.00011673 | 0.0 | 0.02 Kspace | 0.011921 | 0.011921 | 0.011921 | 0.0 | 2.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056639 | 0.056639 | 0.056639 | 0.0 | 11.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001652 | | | 0.33 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (0.0050361111 0.0043812641 0.075596201) to (2.9665239 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050361111 0.0043593577 0.075596201) to (2.9665239 2.5690871 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050361111 0.0043593577 0.07521822) to (2.9665239 2.5690871 29.440397) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050361111 0.0043593577 0.07521822) to (2.9665239 2.5690871 29.440397) with tilt (-1.4821528 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050361111 0.0043593577 0.07521822) to (2.9665239 2.5690871 29.440397) with tilt (-1.4821528 -6.8552197e-11 -3.076863e-10) triclinic box = (0.0050361111 0.0043593577 0.07521822) to (2.9665239 2.5690871 29.440397) with tilt (-1.4821528 -6.8552197e-11 -3.0614787e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440315 estimated absolute RMS force accuracy = 1.8017733e-05 estimated relative force accuracy = 1.2512623e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0062118594 -13.640742 32899.706 32895.007 39883.834 809.09654 -0.0026009634 0.03515729 -13.640742 32899.706 32895.007 39883.834 809.09654 -0.0026009634 0.03515729 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050373765 0.0043593577 0.07521822) to (2.9672693 2.5690871 29.440397) with tilt (-1.4821528 -6.8552197e-11 -3.0614787e-10) triclinic box = (0.0050373765 0.0043604531 0.07521822) to (2.9672693 2.5697326 29.440397) with tilt (-1.4821528 -6.8552197e-11 -3.0614787e-10) triclinic box = (0.0050373765 0.0043604531 0.075237119) to (2.9672693 2.5697326 29.447794) with tilt (-1.4821528 -6.8552197e-11 -3.0614787e-10) triclinic box = (0.0050373765 0.0043604531 0.075237119) to (2.9672693 2.5697326 29.447794) with tilt (-1.4825252 -6.8552197e-11 -3.0614787e-10) triclinic box = (0.0050373765 0.0043604531 0.075237119) to (2.9672693 2.5697326 29.447794) with tilt (-1.4825252 -6.8569421e-11 -3.0614787e-10) triclinic box = (0.0050373765 0.0043604531 0.075237119) to (2.9672693 2.5697326 29.447794) with tilt (-1.4825252 -6.8569421e-11 -3.0622479e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1844006 estimated absolute RMS force accuracy = 1.8019391e-05 estimated relative force accuracy = 1.2513774e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0058988711 -13.640833 31066.922 31062.953 38007.69 810.33921 -0.019754434 0.0053777983 -13.640833 31066.922 31062.953 38007.69 810.33921 -0.019754434 0.0053777983 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130162 ave 130162 max 130162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130162 Ave neighs/atom = 3615.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050386418 0.0043604531 0.075237119) to (2.9680146 2.5697326 29.447794) with tilt (-1.4825252 -6.8569421e-11 -3.0622479e-10) triclinic box = (0.0050386418 0.0043615484 0.075237119) to (2.9680146 2.5703781 29.447794) with tilt (-1.4825252 -6.8569421e-11 -3.0622479e-10) triclinic box = (0.0050386418 0.0043615484 0.075256018) to (2.9680146 2.5703781 29.455191) with tilt (-1.4825252 -6.8569421e-11 -3.0622479e-10) triclinic box = (0.0050386418 0.0043615484 0.075256018) to (2.9680146 2.5703781 29.455191) with tilt (-1.4828976 -6.8569421e-11 -3.0622479e-10) triclinic box = (0.0050386418 0.0043615484 0.075256018) to (2.9680146 2.5703781 29.455191) with tilt (-1.4828976 -6.8586645e-11 -3.0622479e-10) triclinic box = (0.0050386418 0.0043615484 0.075256018) to (2.9680146 2.5703781 29.455191) with tilt (-1.4828976 -6.8586645e-11 -3.0630171e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439804 estimated absolute RMS force accuracy = 1.8021089e-05 estimated relative force accuracy = 1.2514954e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0055976845 -13.640933 29237.487 29233.759 36134.101 809.82211 0.011656419 0.0050524041 -13.640933 29237.487 29233.759 36134.101 809.82211 0.011656419 0.0050524041 Loop time of 5.72e-07 on 1 procs for 0 steps with 36 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129932 ave 129932 max 129932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129932 Ave neighs/atom = 3609.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050399072 0.0043615484 0.075256018) to (2.96876 2.5703781 29.455191) with tilt (-1.4828976 -6.8586645e-11 -3.0630171e-10) triclinic box = (0.0050399072 0.0043626437 0.075256018) to (2.96876 2.5710236 29.455191) with tilt (-1.4828976 -6.8586645e-11 -3.0630171e-10) triclinic box = (0.0050399072 0.0043626437 0.075274917) to (2.96876 2.5710236 29.462588) with tilt (-1.4828976 -6.8586645e-11 -3.0630171e-10) triclinic box = (0.0050399072 0.0043626437 0.075274917) to (2.96876 2.5710236 29.462588) with tilt (-1.48327 -6.8586645e-11 -3.0630171e-10) triclinic box = (0.0050399072 0.0043626437 0.075274917) to (2.96876 2.5710236 29.462588) with tilt (-1.48327 -6.860387e-11 -3.0630171e-10) triclinic box = (0.0050399072 0.0043626437 0.075274917) to (2.96876 2.5710236 29.462588) with tilt (-1.48327 -6.860387e-11 -3.0637864e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439549 estimated absolute RMS force accuracy = 1.802283e-05 estimated relative force accuracy = 1.2516162e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0052989122 -13.641025 27413.42 27411.252 34269.457 806.17464 -0.010693978 -0.0090823707 -13.641025 27413.42 27411.252 34269.457 806.17464 -0.010693978 -0.0090823707 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050411725 0.0043626437 0.075274917) to (2.9695054 2.5710236 29.462588) with tilt (-1.48327 -6.860387e-11 -3.0637864e-10) triclinic box = (0.0050411725 0.004363739 0.075274917) to (2.9695054 2.5716691 29.462588) with tilt (-1.48327 -6.860387e-11 -3.0637864e-10) triclinic box = (0.0050411725 0.004363739 0.075293817) to (2.9695054 2.5716691 29.469985) with tilt (-1.48327 -6.860387e-11 -3.0637864e-10) triclinic box = (0.0050411725 0.004363739 0.075293817) to (2.9695054 2.5716691 29.469985) with tilt (-1.4836424 -6.860387e-11 -3.0637864e-10) triclinic box = (0.0050411725 0.004363739 0.075293817) to (2.9695054 2.5716691 29.469985) with tilt (-1.4836424 -6.8621094e-11 -3.0637864e-10) triclinic box = (0.0050411725 0.004363739 0.075293817) to (2.9695054 2.5716691 29.469985) with tilt (-1.4836424 -6.8621094e-11 -3.0645556e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439294 estimated absolute RMS force accuracy = 1.8024612e-05 estimated relative force accuracy = 1.2517401e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0049929674 -13.641106 25600.112 25595.269 32413.348 806.67225 0.012468105 0.025861824 -13.641106 25600.112 25595.269 32413.348 806.67225 0.012468105 0.025861824 Loop time of 5.11e-07 on 1 procs for 0 steps with 36 atoms 195.7% 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 | | 5.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129502 ave 129502 max 129502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129502 Ave neighs/atom = 3597.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050424379 0.004363739 0.075293817) to (2.9702507 2.5716691 29.469985) with tilt (-1.4836424 -6.8621094e-11 -3.0645556e-10) triclinic box = (0.0050424379 0.0043648343 0.075293817) to (2.9702507 2.5723146 29.469985) with tilt (-1.4836424 -6.8621094e-11 -3.0645556e-10) triclinic box = (0.0050424379 0.0043648343 0.075312716) to (2.9702507 2.5723146 29.477383) with tilt (-1.4836424 -6.8621094e-11 -3.0645556e-10) triclinic box = (0.0050424379 0.0043648343 0.075312716) to (2.9702507 2.5723146 29.477383) with tilt (-1.4840148 -6.8621094e-11 -3.0645556e-10) triclinic box = (0.0050424379 0.0043648343 0.075312716) to (2.9702507 2.5723146 29.477383) with tilt (-1.4840148 -6.8638318e-11 -3.0645556e-10) triclinic box = (0.0050424379 0.0043648343 0.075312716) to (2.9702507 2.5723146 29.477383) with tilt (-1.4840148 -6.8638318e-11 -3.0653248e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439038 estimated absolute RMS force accuracy = 1.8026438e-05 estimated relative force accuracy = 1.2518668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0046878883 -13.641185 23787.419 23785.05 30565.327 806.92274 -0.038806057 0.029435296 -13.641185 23787.419 23785.05 30565.327 806.92274 -0.038806057 0.029435296 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129214 ave 129214 max 129214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129214 Ave neighs/atom = 3589.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050437032 0.0043648343 0.075312716) to (2.9709961 2.5723146 29.477383) with tilt (-1.4840148 -6.8638318e-11 -3.0653248e-10) triclinic box = (0.0050437032 0.0043659296 0.075312716) to (2.9709961 2.5729601 29.477383) with tilt (-1.4840148 -6.8638318e-11 -3.0653248e-10) triclinic box = (0.0050437032 0.0043659296 0.075331615) to (2.9709961 2.5729601 29.48478) with tilt (-1.4840148 -6.8638318e-11 -3.0653248e-10) triclinic box = (0.0050437032 0.0043659296 0.075331615) to (2.9709961 2.5729601 29.48478) with tilt (-1.4843872 -6.8638318e-11 -3.0653248e-10) triclinic box = (0.0050437032 0.0043659296 0.075331615) to (2.9709961 2.5729601 29.48478) with tilt (-1.4843872 -6.8655542e-11 -3.0653248e-10) triclinic box = (0.0050437032 0.0043659296 0.075331615) to (2.9709961 2.5729601 29.48478) with tilt (-1.4843872 -6.8655542e-11 -3.066094e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438783 estimated absolute RMS force accuracy = 1.8028306e-05 estimated relative force accuracy = 1.2519966e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0043885167 -13.641259 21981.202 21978.374 28718.635 805.82699 -0.021021912 0.010809588 -13.641259 21981.202 21978.374 28718.635 805.82699 -0.021021912 0.010809588 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050449686 0.0043659296 0.075331615) to (2.9717414 2.5729601 29.48478) with tilt (-1.4843872 -6.8655542e-11 -3.066094e-10) triclinic box = (0.0050449686 0.0043670249 0.075331615) to (2.9717414 2.5736056 29.48478) with tilt (-1.4843872 -6.8655542e-11 -3.066094e-10) triclinic box = (0.0050449686 0.0043670249 0.075350514) to (2.9717414 2.5736056 29.492177) with tilt (-1.4843872 -6.8655542e-11 -3.066094e-10) triclinic box = (0.0050449686 0.0043670249 0.075350514) to (2.9717414 2.5736056 29.492177) with tilt (-1.4847596 -6.8655542e-11 -3.066094e-10) triclinic box = (0.0050449686 0.0043670249 0.075350514) to (2.9717414 2.5736056 29.492177) with tilt (-1.4847596 -6.8672766e-11 -3.066094e-10) triclinic box = (0.0050449686 0.0043670249 0.075350514) to (2.9717414 2.5736056 29.492177) with tilt (-1.4847596 -6.8672766e-11 -3.0668632e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438528 estimated absolute RMS force accuracy = 1.8030218e-05 estimated relative force accuracy = 1.2521293e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0040798272 -13.641334 20182.471 20177.902 26875.896 802.76925 -0.049955067 0.038452961 -13.641334 20182.471 20177.902 26875.896 802.76925 -0.049955067 0.038452961 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128570 ave 128570 max 128570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128570 Ave neighs/atom = 3571.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005046234 0.0043670249 0.075350514) to (2.9724868 2.5736056 29.492177) with tilt (-1.4847596 -6.8672766e-11 -3.0668632e-10) triclinic box = (0.005046234 0.0043681203 0.075350514) to (2.9724868 2.5742511 29.492177) with tilt (-1.4847596 -6.8672766e-11 -3.0668632e-10) triclinic box = (0.005046234 0.0043681203 0.075369413) to (2.9724868 2.5742511 29.499574) with tilt (-1.4847596 -6.8672766e-11 -3.0668632e-10) triclinic box = (0.005046234 0.0043681203 0.075369413) to (2.9724868 2.5742511 29.499574) with tilt (-1.485132 -6.8672766e-11 -3.0668632e-10) triclinic box = (0.005046234 0.0043681203 0.075369413) to (2.9724868 2.5742511 29.499574) with tilt (-1.485132 -6.868999e-11 -3.0668632e-10) triclinic box = (0.005046234 0.0043681203 0.075369413) to (2.9724868 2.5742511 29.499574) with tilt (-1.485132 -6.868999e-11 -3.0676324e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438273 estimated absolute RMS force accuracy = 1.8032174e-05 estimated relative force accuracy = 1.2522651e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0037754563 -13.641387 18389.838 18387.172 25044.102 802.49461 -0.017453769 0.050662184 -13.641387 18389.838 18387.172 25044.102 802.49461 -0.017453769 0.050662184 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050474993 0.0043681203 0.075369413) to (2.9732321 2.5742511 29.499574) with tilt (-1.485132 -6.868999e-11 -3.0676324e-10) triclinic box = (0.0050474993 0.0043692156 0.075369413) to (2.9732321 2.5748966 29.499574) with tilt (-1.485132 -6.868999e-11 -3.0676324e-10) triclinic box = (0.0050474993 0.0043692156 0.075388312) to (2.9732321 2.5748966 29.506971) with tilt (-1.485132 -6.868999e-11 -3.0676324e-10) triclinic box = (0.0050474993 0.0043692156 0.075388312) to (2.9732321 2.5748966 29.506971) with tilt (-1.4855044 -6.868999e-11 -3.0676324e-10) triclinic box = (0.0050474993 0.0043692156 0.075388312) to (2.9732321 2.5748966 29.506971) with tilt (-1.4855044 -6.8707215e-11 -3.0676324e-10) triclinic box = (0.0050474993 0.0043692156 0.075388312) to (2.9732321 2.5748966 29.506971) with tilt (-1.4855044 -6.8707215e-11 -3.0684017e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438018 estimated absolute RMS force accuracy = 1.8034173e-05 estimated relative force accuracy = 1.252404e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0034873509 -13.641444 16601.124 16597.677 23215.515 803.51458 -0.041123856 -0.018977047 -13.641444 16601.124 16597.677 23215.515 803.51458 -0.041123856 -0.018977047 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050487647 0.0043692156 0.075388312) to (2.9739775 2.5748966 29.506971) with tilt (-1.4855044 -6.8707215e-11 -3.0684017e-10) triclinic box = (0.0050487647 0.0043703109 0.075388312) to (2.9739775 2.5755421 29.506971) with tilt (-1.4855044 -6.8707215e-11 -3.0684017e-10) triclinic box = (0.0050487647 0.0043703109 0.075407211) to (2.9739775 2.5755421 29.514368) with tilt (-1.4855044 -6.8707215e-11 -3.0684017e-10) triclinic box = (0.0050487647 0.0043703109 0.075407211) to (2.9739775 2.5755421 29.514368) with tilt (-1.4858768 -6.8707215e-11 -3.0684017e-10) triclinic box = (0.0050487647 0.0043703109 0.075407211) to (2.9739775 2.5755421 29.514368) with tilt (-1.4858768 -6.8724439e-11 -3.0684017e-10) triclinic box = (0.0050487647 0.0043703109 0.075407211) to (2.9739775 2.5755421 29.514368) with tilt (-1.4858768 -6.8724439e-11 -3.0691709e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437763 estimated absolute RMS force accuracy = 1.8036217e-05 estimated relative force accuracy = 1.252546e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0031776518 -13.641506 14816.127 14812.665 21387.881 800.42848 -0.013539418 -0.0054105331 -13.641506 14816.127 14812.665 21387.881 800.42848 -0.013539418 -0.0054105331 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128110 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 3558.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00505003 0.0043703109 0.075407211) to (2.9747229 2.5755421 29.514368) with tilt (-1.4858768 -6.8724439e-11 -3.0691709e-10) triclinic box = (0.00505003 0.0043714062 0.075407211) to (2.9747229 2.5761876 29.514368) with tilt (-1.4858768 -6.8724439e-11 -3.0691709e-10) triclinic box = (0.00505003 0.0043714062 0.07542611) to (2.9747229 2.5761876 29.521765) with tilt (-1.4858768 -6.8724439e-11 -3.0691709e-10) triclinic box = (0.00505003 0.0043714062 0.07542611) to (2.9747229 2.5761876 29.521765) with tilt (-1.4862492 -6.8724439e-11 -3.0691709e-10) triclinic box = (0.00505003 0.0043714062 0.07542611) to (2.9747229 2.5761876 29.521765) with tilt (-1.4862492 -6.8741663e-11 -3.0691709e-10) triclinic box = (0.00505003 0.0043714062 0.07542611) to (2.9747229 2.5761876 29.521765) with tilt (-1.4862492 -6.8741663e-11 -3.0699401e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437508 estimated absolute RMS force accuracy = 1.8038306e-05 estimated relative force accuracy = 1.252691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0028820264 -13.641546 13039.764 13036.779 19571.19 799.86451 0.020211745 -0.01497488 -13.641546 13039.764 13036.779 19571.19 799.86451 0.020211745 -0.01497488 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050512954 0.0043714062 0.07542611) to (2.9754682 2.5761876 29.521765) with tilt (-1.4862492 -6.8741663e-11 -3.0699401e-10) triclinic box = (0.0050512954 0.0043725015 0.07542611) to (2.9754682 2.5768331 29.521765) with tilt (-1.4862492 -6.8741663e-11 -3.0699401e-10) triclinic box = (0.0050512954 0.0043725015 0.075445009) to (2.9754682 2.5768331 29.529162) with tilt (-1.4862492 -6.8741663e-11 -3.0699401e-10) triclinic box = (0.0050512954 0.0043725015 0.075445009) to (2.9754682 2.5768331 29.529162) with tilt (-1.4866216 -6.8741663e-11 -3.0699401e-10) triclinic box = (0.0050512954 0.0043725015 0.075445009) to (2.9754682 2.5768331 29.529162) with tilt (-1.4866216 -6.8758887e-11 -3.0699401e-10) triclinic box = (0.0050512954 0.0043725015 0.075445009) to (2.9754682 2.5768331 29.529162) with tilt (-1.4866216 -6.8758887e-11 -3.0707093e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437254 estimated absolute RMS force accuracy = 1.8040441e-05 estimated relative force accuracy = 1.2528393e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025885146 -13.641589 11267.184 11263.1 17759.756 800.85986 0.024488861 0.043266969 -13.641589 11267.184 11263.1 17759.756 800.85986 0.024488861 0.043266969 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050525607 0.0043725015 0.075445009) to (2.9762136 2.5768331 29.529162) with tilt (-1.4866216 -6.8758887e-11 -3.0707093e-10) triclinic box = (0.0050525607 0.0043735968 0.075445009) to (2.9762136 2.5774786 29.529162) with tilt (-1.4866216 -6.8758887e-11 -3.0707093e-10) triclinic box = (0.0050525607 0.0043735968 0.075463908) to (2.9762136 2.5774786 29.536559) with tilt (-1.4866216 -6.8758887e-11 -3.0707093e-10) triclinic box = (0.0050525607 0.0043735968 0.075463908) to (2.9762136 2.5774786 29.536559) with tilt (-1.486994 -6.8758887e-11 -3.0707093e-10) triclinic box = (0.0050525607 0.0043735968 0.075463908) to (2.9762136 2.5774786 29.536559) with tilt (-1.486994 -6.8776111e-11 -3.0707093e-10) triclinic box = (0.0050525607 0.0043735968 0.075463908) to (2.9762136 2.5774786 29.536559) with tilt (-1.486994 -6.8776111e-11 -3.0714785e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436999 estimated absolute RMS force accuracy = 1.804262e-05 estimated relative force accuracy = 1.2529906e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025517613 -13.641633 9498.9839 9495.9774 15952.655 798.21435 -0.01341574 0.027357487 -13.641633 9498.9839 9495.9774 15952.655 798.21435 -0.01341574 0.027357487 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 136.6% 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 | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050538261 0.0043735968 0.075463908) to (2.9769589 2.5774786 29.536559) with tilt (-1.486994 -6.8776111e-11 -3.0714785e-10) triclinic box = (0.0050538261 0.0043746922 0.075463908) to (2.9769589 2.5781241 29.536559) with tilt (-1.486994 -6.8776111e-11 -3.0714785e-10) triclinic box = (0.0050538261 0.0043746922 0.075482807) to (2.9769589 2.5781241 29.543956) with tilt (-1.486994 -6.8776111e-11 -3.0714785e-10) triclinic box = (0.0050538261 0.0043746922 0.075482807) to (2.9769589 2.5781241 29.543956) with tilt (-1.4873664 -6.8776111e-11 -3.0714785e-10) triclinic box = (0.0050538261 0.0043746922 0.075482807) to (2.9769589 2.5781241 29.543956) with tilt (-1.4873664 -6.8793335e-11 -3.0714785e-10) triclinic box = (0.0050538261 0.0043746922 0.075482807) to (2.9769589 2.5781241 29.543956) with tilt (-1.4873664 -6.8793335e-11 -3.0722477e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436744 estimated absolute RMS force accuracy = 1.8044846e-05 estimated relative force accuracy = 1.2531452e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025499726 -13.641661 7739.7901 7736.3629 14157.47 796.58572 -0.0087492748 -0.016953658 -13.641661 7739.7901 7736.3629 14157.47 796.58572 -0.0087492748 -0.016953658 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050550914 0.0043746922 0.075482807) to (2.9777043 2.5781241 29.543956) with tilt (-1.4873664 -6.8793335e-11 -3.0722477e-10) triclinic box = (0.0050550914 0.0043757875 0.075482807) to (2.9777043 2.5787696 29.543956) with tilt (-1.4873664 -6.8793335e-11 -3.0722477e-10) triclinic box = (0.0050550914 0.0043757875 0.075501706) to (2.9777043 2.5787696 29.551353) with tilt (-1.4873664 -6.8793335e-11 -3.0722477e-10) triclinic box = (0.0050550914 0.0043757875 0.075501706) to (2.9777043 2.5787696 29.551353) with tilt (-1.4877388 -6.8793335e-11 -3.0722477e-10) triclinic box = (0.0050550914 0.0043757875 0.075501706) to (2.9777043 2.5787696 29.551353) with tilt (-1.4877388 -6.881056e-11 -3.0722477e-10) triclinic box = (0.0050550914 0.0043757875 0.075501706) to (2.9777043 2.5787696 29.551353) with tilt (-1.4877388 -6.881056e-11 -3.073017e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843649 estimated absolute RMS force accuracy = 1.8047119e-05 estimated relative force accuracy = 1.253303e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0023015306 -13.641681 5985.7146 5983.1823 12364.369 795.92802 -0.0016919189 -0.014011615 -13.641681 5985.7146 5983.1823 12364.369 795.92802 -0.0016919189 -0.014011615 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127822 ave 127822 max 127822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127822 Ave neighs/atom = 3550.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050563568 0.0043757875 0.075501706) to (2.9784497 2.5787696 29.551353) with tilt (-1.4877388 -6.881056e-11 -3.073017e-10) triclinic box = (0.0050563568 0.0043768828 0.075501706) to (2.9784497 2.5794151 29.551353) with tilt (-1.4877388 -6.881056e-11 -3.073017e-10) triclinic box = (0.0050563568 0.0043768828 0.075520605) to (2.9784497 2.5794151 29.55875) with tilt (-1.4877388 -6.881056e-11 -3.073017e-10) triclinic box = (0.0050563568 0.0043768828 0.075520605) to (2.9784497 2.5794151 29.55875) with tilt (-1.4881112 -6.881056e-11 -3.073017e-10) triclinic box = (0.0050563568 0.0043768828 0.075520605) to (2.9784497 2.5794151 29.55875) with tilt (-1.4881112 -6.8827784e-11 -3.073017e-10) triclinic box = (0.0050563568 0.0043768828 0.075520605) to (2.9784497 2.5794151 29.55875) with tilt (-1.4881112 -6.8827784e-11 -3.0737862e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436235 estimated absolute RMS force accuracy = 1.8049438e-05 estimated relative force accuracy = 1.2534641e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0022432472 -13.641702 4236.7621 4232.8097 10576.529 796.20169 -0.038976555 0.0087735399 -13.641702 4236.7621 4232.8097 10576.529 796.20169 -0.038976555 0.0087735399 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050576221 0.0043768828 0.075520605) to (2.979195 2.5794151 29.55875) with tilt (-1.4881112 -6.8827784e-11 -3.0737862e-10) triclinic box = (0.0050576221 0.0043779781 0.075520605) to (2.979195 2.5800606 29.55875) with tilt (-1.4881112 -6.8827784e-11 -3.0737862e-10) triclinic box = (0.0050576221 0.0043779781 0.075539504) to (2.979195 2.5800606 29.566148) with tilt (-1.4881112 -6.8827784e-11 -3.0737862e-10) triclinic box = (0.0050576221 0.0043779781 0.075539504) to (2.979195 2.5800606 29.566148) with tilt (-1.4884836 -6.8827784e-11 -3.0737862e-10) triclinic box = (0.0050576221 0.0043779781 0.075539504) to (2.979195 2.5800606 29.566148) with tilt (-1.4884836 -6.8845008e-11 -3.0737862e-10) triclinic box = (0.0050576221 0.0043779781 0.075539504) to (2.979195 2.5800606 29.566148) with tilt (-1.4884836 -6.8845008e-11 -3.0745554e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435981 estimated absolute RMS force accuracy = 1.8051805e-05 estimated relative force accuracy = 1.2536284e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0021842641 -13.641723 2490.7719 2487.9695 8792.0099 794.75433 0.00061457276 -0.037532823 -13.641723 2490.7719 2487.9695 8792.0099 794.75433 0.00061457276 -0.037532823 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127682 ave 127682 max 127682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127682 Ave neighs/atom = 3546.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050588875 0.0043779781 0.075539504) to (2.9799404 2.5800606 29.566148) with tilt (-1.4884836 -6.8845008e-11 -3.0745554e-10) triclinic box = (0.0050588875 0.0043790734 0.075539504) to (2.9799404 2.5807061 29.566148) with tilt (-1.4884836 -6.8845008e-11 -3.0745554e-10) triclinic box = (0.0050588875 0.0043790734 0.075558403) to (2.9799404 2.5807061 29.573545) with tilt (-1.4884836 -6.8845008e-11 -3.0745554e-10) triclinic box = (0.0050588875 0.0043790734 0.075558403) to (2.9799404 2.5807061 29.573545) with tilt (-1.488856 -6.8845008e-11 -3.0745554e-10) triclinic box = (0.0050588875 0.0043790734 0.075558403) to (2.9799404 2.5807061 29.573545) with tilt (-1.488856 -6.8862232e-11 -3.0745554e-10) triclinic box = (0.0050588875 0.0043790734 0.075558403) to (2.9799404 2.5807061 29.573545) with tilt (-1.488856 -6.8862232e-11 -3.0753246e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435726 estimated absolute RMS force accuracy = 1.8054219e-05 estimated relative force accuracy = 1.2537961e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025544872 -13.641728 753.30516 750.81203 7016.1901 792.0647 -0.0046633742 0.0099413761 -13.641728 753.30516 750.81203 7016.1901 792.0647 -0.0046633742 0.0099413761 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050601529 0.0043790734 0.075558403) to (2.9806857 2.5807061 29.573545) with tilt (-1.488856 -6.8862232e-11 -3.0753246e-10) triclinic box = (0.0050601529 0.0043801687 0.075558403) to (2.9806857 2.5813516 29.573545) with tilt (-1.488856 -6.8862232e-11 -3.0753246e-10) triclinic box = (0.0050601529 0.0043801687 0.075577302) to (2.9806857 2.5813516 29.580942) with tilt (-1.488856 -6.8862232e-11 -3.0753246e-10) triclinic box = (0.0050601529 0.0043801687 0.075577302) to (2.9806857 2.5813516 29.580942) with tilt (-1.4892284 -6.8862232e-11 -3.0753246e-10) triclinic box = (0.0050601529 0.0043801687 0.075577302) to (2.9806857 2.5813516 29.580942) with tilt (-1.4892284 -6.8879456e-11 -3.0753246e-10) triclinic box = (0.0050601529 0.0043801687 0.075577302) to (2.9806857 2.5813516 29.580942) with tilt (-1.4892284 -6.8879456e-11 -3.0760938e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435472 estimated absolute RMS force accuracy = 1.8056681e-05 estimated relative force accuracy = 1.2539671e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0021540596 -13.641736 -977.88591 -983.06743 5243.9571 792.89874 0.033907582 -0.066314956 -13.641736 -977.88591 -983.06743 5243.9571 792.89874 0.033907582 -0.066314956 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127490 ave 127490 max 127490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127490 Ave neighs/atom = 3541.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050614182 0.0043801687 0.075577302) to (2.9814311 2.5813516 29.580942) with tilt (-1.4892284 -6.8879456e-11 -3.0760938e-10) triclinic box = (0.0050614182 0.0043812641 0.075577302) to (2.9814311 2.5819971 29.580942) with tilt (-1.4892284 -6.8879456e-11 -3.0760938e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4892284 -6.8879456e-11 -3.0760938e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.8879456e-11 -3.0760938e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.0760938e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435218 estimated absolute RMS force accuracy = 1.8059191e-05 estimated relative force accuracy = 1.2541414e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025549995 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622695 -0.012551785 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622695 -0.012551785 Loop time of 1.293e-06 on 1 procs for 0 steps with 36 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.293e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050626836 0.0043812641 0.075596201) to (2.9821764 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050626836 0.0043823594 0.075596201) to (2.9821764 2.5826426 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050626836 0.0043823594 0.0756151) to (2.9821764 2.5826426 29.595736) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050626836 0.0043823594 0.0756151) to (2.9821764 2.5826426 29.595736) with tilt (-1.4899732 -6.889668e-11 -3.076863e-10) triclinic box = (0.0050626836 0.0043823594 0.0756151) to (2.9821764 2.5826426 29.595736) with tilt (-1.4899732 -6.8913905e-11 -3.076863e-10) triclinic box = (0.0050626836 0.0043823594 0.0756151) to (2.9821764 2.5826426 29.595736) with tilt (-1.4899732 -6.8913905e-11 -3.0776322e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434963 estimated absolute RMS force accuracy = 1.8061751e-05 estimated relative force accuracy = 1.2543192e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025535625 -13.641734 -4428.3518 -4431.9452 1724.6301 790.85331 0.036898206 0.026656469 -13.641734 -4428.3518 -4431.9452 1724.6301 790.85331 0.036898206 0.026656469 Loop time of 1.013e-06 on 1 procs for 0 steps with 36 atoms 296.2% 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 | | 1.013e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050639489 0.0043823594 0.0756151) to (2.9829218 2.5826426 29.595736) with tilt (-1.4899732 -6.8913905e-11 -3.0776322e-10) triclinic box = (0.0050639489 0.0043834547 0.0756151) to (2.9829218 2.5832881 29.595736) with tilt (-1.4899732 -6.8913905e-11 -3.0776322e-10) triclinic box = (0.0050639489 0.0043834547 0.075633999) to (2.9829218 2.5832881 29.603133) with tilt (-1.4899732 -6.8913905e-11 -3.0776322e-10) triclinic box = (0.0050639489 0.0043834547 0.075633999) to (2.9829218 2.5832881 29.603133) with tilt (-1.4903456 -6.8913905e-11 -3.0776322e-10) triclinic box = (0.0050639489 0.0043834547 0.075633999) to (2.9829218 2.5832881 29.603133) with tilt (-1.4903456 -6.8931129e-11 -3.0776322e-10) triclinic box = (0.0050639489 0.0043834547 0.075633999) to (2.9829218 2.5832881 29.603133) with tilt (-1.4903456 -6.8931129e-11 -3.0784015e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434709 estimated absolute RMS force accuracy = 1.806436e-05 estimated relative force accuracy = 1.2545004e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025518058 -13.641725 -6145.7533 -6150.4195 -34.056851 789.29125 0.031265226 -0.043116244 -13.641725 -6145.7533 -6150.4195 -34.056851 789.29125 0.031265226 -0.043116244 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 332.6% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050652143 0.0043834547 0.075633999) to (2.9836672 2.5832881 29.603133) with tilt (-1.4903456 -6.8931129e-11 -3.0784015e-10) triclinic box = (0.0050652143 0.00438455 0.075633999) to (2.9836672 2.5839336 29.603133) with tilt (-1.4903456 -6.8931129e-11 -3.0784015e-10) triclinic box = (0.0050652143 0.00438455 0.075652898) to (2.9836672 2.5839336 29.61053) with tilt (-1.4903456 -6.8931129e-11 -3.0784015e-10) triclinic box = (0.0050652143 0.00438455 0.075652898) to (2.9836672 2.5839336 29.61053) with tilt (-1.490718 -6.8931129e-11 -3.0784015e-10) triclinic box = (0.0050652143 0.00438455 0.075652898) to (2.9836672 2.5839336 29.61053) with tilt (-1.490718 -6.8948353e-11 -3.0784015e-10) triclinic box = (0.0050652143 0.00438455 0.075652898) to (2.9836672 2.5839336 29.61053) with tilt (-1.490718 -6.8948353e-11 -3.0791707e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434455 estimated absolute RMS force accuracy = 1.8067018e-05 estimated relative force accuracy = 1.254685e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025537907 -13.641709 -7859.1201 -7862.5068 -1784.7483 790.31234 0.0034643626 -0.04330017 -13.641709 -7859.1201 -7862.5068 -1784.7483 790.31234 0.0034643626 -0.04330017 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 318.5% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050664796 0.00438455 0.075652898) to (2.9844125 2.5839336 29.61053) with tilt (-1.490718 -6.8948353e-11 -3.0791707e-10) triclinic box = (0.0050664796 0.0043856453 0.075652898) to (2.9844125 2.5845791 29.61053) with tilt (-1.490718 -6.8948353e-11 -3.0791707e-10) triclinic box = (0.0050664796 0.0043856453 0.075671798) to (2.9844125 2.5845791 29.617927) with tilt (-1.490718 -6.8948353e-11 -3.0791707e-10) triclinic box = (0.0050664796 0.0043856453 0.075671798) to (2.9844125 2.5845791 29.617927) with tilt (-1.4910904 -6.8948353e-11 -3.0791707e-10) triclinic box = (0.0050664796 0.0043856453 0.075671798) to (2.9844125 2.5845791 29.617927) with tilt (-1.4910904 -6.8965577e-11 -3.0791707e-10) triclinic box = (0.0050664796 0.0043856453 0.075671798) to (2.9844125 2.5845791 29.617927) with tilt (-1.4910904 -6.8965577e-11 -3.0799399e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434201 estimated absolute RMS force accuracy = 1.8069727e-05 estimated relative force accuracy = 1.2548731e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.002148256 -13.641691 -9567.2582 -9569.1536 -3525.8216 788.86732 -0.011263542 0.0017870316 -13.641691 -9567.2582 -9569.1536 -3525.8216 788.86732 -0.011263542 0.0017870316 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126970 ave 126970 max 126970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126970 Ave neighs/atom = 3526.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005067745 0.0043856453 0.075671798) to (2.9851579 2.5845791 29.617927) with tilt (-1.4910904 -6.8965577e-11 -3.0799399e-10) triclinic box = (0.005067745 0.0043867406 0.075671798) to (2.9851579 2.5852246 29.617927) with tilt (-1.4910904 -6.8965577e-11 -3.0799399e-10) triclinic box = (0.005067745 0.0043867406 0.075690697) to (2.9851579 2.5852246 29.625324) with tilt (-1.4910904 -6.8965577e-11 -3.0799399e-10) triclinic box = (0.005067745 0.0043867406 0.075690697) to (2.9851579 2.5852246 29.625324) with tilt (-1.4914628 -6.8965577e-11 -3.0799399e-10) triclinic box = (0.005067745 0.0043867406 0.075690697) to (2.9851579 2.5852246 29.625324) with tilt (-1.4914628 -6.8982801e-11 -3.0799399e-10) triclinic box = (0.005067745 0.0043867406 0.075690697) to (2.9851579 2.5852246 29.625324) with tilt (-1.4914628 -6.8982801e-11 -3.0807091e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433947 estimated absolute RMS force accuracy = 1.8072486e-05 estimated relative force accuracy = 1.2550647e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025561368 -13.641672 -11270.205 -11274.664 -5268.3434 787.94294 0.032112161 0.061226401 -13.641672 -11270.205 -11274.664 -5268.3434 787.94294 0.032112161 0.061226401 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050690103 0.0043867406 0.075690697) to (2.9859032 2.5852246 29.625324) with tilt (-1.4914628 -6.8982801e-11 -3.0807091e-10) triclinic box = (0.0050690103 0.004387836 0.075690697) to (2.9859032 2.5858701 29.625324) with tilt (-1.4914628 -6.8982801e-11 -3.0807091e-10) triclinic box = (0.0050690103 0.004387836 0.075709596) to (2.9859032 2.5858701 29.632721) with tilt (-1.4914628 -6.8982801e-11 -3.0807091e-10) triclinic box = (0.0050690103 0.004387836 0.075709596) to (2.9859032 2.5858701 29.632721) with tilt (-1.4918352 -6.8982801e-11 -3.0807091e-10) triclinic box = (0.0050690103 0.004387836 0.075709596) to (2.9859032 2.5858701 29.632721) with tilt (-1.4918352 -6.9000026e-11 -3.0807091e-10) triclinic box = (0.0050690103 0.004387836 0.075709596) to (2.9859032 2.5858701 29.632721) with tilt (-1.4918352 -6.9000026e-11 -3.0814783e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433693 estimated absolute RMS force accuracy = 1.8075296e-05 estimated relative force accuracy = 1.2552598e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0025551032 -13.641636 -12969.577 -12972.996 -6997.0263 790.38501 -0.047035893 0.0017885554 -13.641636 -12969.577 -12972.996 -6997.0263 790.38501 -0.047035893 0.0017885554 Loop time of 9.31e-07 on 1 procs for 0 steps with 36 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126614 ave 126614 max 126614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126614 Ave neighs/atom = 3517.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050702757 0.004387836 0.075709596) to (2.9866486 2.5858701 29.632721) with tilt (-1.4918352 -6.9000026e-11 -3.0814783e-10) triclinic box = (0.0050702757 0.0043889313 0.075709596) to (2.9866486 2.5865156 29.632721) with tilt (-1.4918352 -6.9000026e-11 -3.0814783e-10) triclinic box = (0.0050702757 0.0043889313 0.075728495) to (2.9866486 2.5865156 29.640118) with tilt (-1.4918352 -6.9000026e-11 -3.0814783e-10) triclinic box = (0.0050702757 0.0043889313 0.075728495) to (2.9866486 2.5865156 29.640118) with tilt (-1.4922076 -6.9000026e-11 -3.0814783e-10) triclinic box = (0.0050702757 0.0043889313 0.075728495) to (2.9866486 2.5865156 29.640118) with tilt (-1.4922076 -6.901725e-11 -3.0814783e-10) triclinic box = (0.0050702757 0.0043889313 0.075728495) to (2.9866486 2.5865156 29.640118) with tilt (-1.4922076 -6.901725e-11 -3.0822475e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433439 estimated absolute RMS force accuracy = 1.8078158e-05 estimated relative force accuracy = 1.2554586e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.002560514 -13.641607 -14663.774 -14666.144 -8721.4779 787.05926 -0.032390948 0.026874495 -13.641607 -14663.774 -14666.144 -8721.4779 787.05926 -0.032390948 0.026874495 Loop time of 1.933e-06 on 1 procs for 0 steps with 36 atoms 258.7% 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 | | 1.933e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005071541 0.0043889313 0.075728495) to (2.9873939 2.5865156 29.640118) with tilt (-1.4922076 -6.901725e-11 -3.0822475e-10) triclinic box = (0.005071541 0.0043900266 0.075728495) to (2.9873939 2.5871611 29.640118) with tilt (-1.4922076 -6.901725e-11 -3.0822475e-10) triclinic box = (0.005071541 0.0043900266 0.075747394) to (2.9873939 2.5871611 29.647515) with tilt (-1.4922076 -6.901725e-11 -3.0822475e-10) triclinic box = (0.005071541 0.0043900266 0.075747394) to (2.9873939 2.5871611 29.647515) with tilt (-1.49258 -6.901725e-11 -3.0822475e-10) triclinic box = (0.005071541 0.0043900266 0.075747394) to (2.9873939 2.5871611 29.647515) with tilt (-1.49258 -6.9034474e-11 -3.0822475e-10) triclinic box = (0.005071541 0.0043900266 0.075747394) to (2.9873939 2.5871611 29.647515) with tilt (-1.49258 -6.9034474e-11 -3.0830168e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433185 estimated absolute RMS force accuracy = 1.8081071e-05 estimated relative force accuracy = 1.2556609e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0021383761 -13.641569 -16348.642 -16352.636 -10443.687 782.14802 -0.024775954 0.003645483 -13.641569 -16348.642 -16352.636 -10443.687 782.14802 -0.024775954 0.003645483 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 424.6% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050728064 0.0043900266 0.075747394) to (2.9881393 2.5871611 29.647515) with tilt (-1.49258 -6.9034474e-11 -3.0830168e-10) triclinic box = (0.0050728064 0.0043911219 0.075747394) to (2.9881393 2.5878066 29.647515) with tilt (-1.49258 -6.9034474e-11 -3.0830168e-10) triclinic box = (0.0050728064 0.0043911219 0.075766293) to (2.9881393 2.5878066 29.654913) with tilt (-1.49258 -6.9034474e-11 -3.0830168e-10) triclinic box = (0.0050728064 0.0043911219 0.075766293) to (2.9881393 2.5878066 29.654913) with tilt (-1.4929524 -6.9034474e-11 -3.0830168e-10) triclinic box = (0.0050728064 0.0043911219 0.075766293) to (2.9881393 2.5878066 29.654913) with tilt (-1.4929524 -6.9051698e-11 -3.0830168e-10) triclinic box = (0.0050728064 0.0043911219 0.075766293) to (2.9881393 2.5878066 29.654913) with tilt (-1.4929524 -6.9051698e-11 -3.083786e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432932 estimated absolute RMS force accuracy = 1.8084036e-05 estimated relative force accuracy = 1.2558668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0024321422 -13.64152 -18025.303 -18029.04 -12159.135 782.44142 -2.1263945e-05 -0.029447874 -13.64152 -18025.303 -18029.04 -12159.135 782.44142 -2.1263945e-05 -0.029447874 Loop time of 1.202e-06 on 1 procs for 0 steps with 36 atoms 249.6% 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 | | 1.202e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050740718 0.0043911219 0.075766293) to (2.9888847 2.5878066 29.654913) with tilt (-1.4929524 -6.9051698e-11 -3.083786e-10) triclinic box = (0.0050740718 0.0043922172 0.075766293) to (2.9888847 2.5884521 29.654913) with tilt (-1.4929524 -6.9051698e-11 -3.083786e-10) triclinic box = (0.0050740718 0.0043922172 0.075785192) to (2.9888847 2.5884521 29.66231) with tilt (-1.4929524 -6.9051698e-11 -3.083786e-10) triclinic box = (0.0050740718 0.0043922172 0.075785192) to (2.9888847 2.5884521 29.66231) with tilt (-1.4933248 -6.9051698e-11 -3.083786e-10) triclinic box = (0.0050740718 0.0043922172 0.075785192) to (2.9888847 2.5884521 29.66231) with tilt (-1.4933248 -6.9068922e-11 -3.083786e-10) triclinic box = (0.0050740718 0.0043922172 0.075785192) to (2.9888847 2.5884521 29.66231) with tilt (-1.4933248 -6.9068922e-11 -3.0845552e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432678 estimated absolute RMS force accuracy = 1.8087055e-05 estimated relative force accuracy = 1.2560764e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0027153005 -13.641468 -19697.487 -19700.536 -13868.293 781.30972 -0.011149993 0.0027626418 -13.641468 -19697.487 -19700.536 -13868.293 781.30972 -0.011149993 0.0027626418 Loop time of 1.362e-06 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 1.362e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050753371 0.0043922172 0.075785192) to (2.98963 2.5884521 29.66231) with tilt (-1.4933248 -6.9068922e-11 -3.0845552e-10) triclinic box = (0.0050753371 0.0043933125 0.075785192) to (2.98963 2.5890976 29.66231) with tilt (-1.4933248 -6.9068922e-11 -3.0845552e-10) triclinic box = (0.0050753371 0.0043933125 0.075804091) to (2.98963 2.5890976 29.669707) with tilt (-1.4933248 -6.9068922e-11 -3.0845552e-10) triclinic box = (0.0050753371 0.0043933125 0.075804091) to (2.98963 2.5890976 29.669707) with tilt (-1.4936972 -6.9068922e-11 -3.0845552e-10) triclinic box = (0.0050753371 0.0043933125 0.075804091) to (2.98963 2.5890976 29.669707) with tilt (-1.4936972 -6.9086146e-11 -3.0845552e-10) triclinic box = (0.0050753371 0.0043933125 0.075804091) to (2.98963 2.5890976 29.669707) with tilt (-1.4936972 -6.9086146e-11 -3.0853244e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432424 estimated absolute RMS force accuracy = 1.8090126e-05 estimated relative force accuracy = 1.2562897e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0029935495 -13.641415 -21365.942 -21367.387 -15575.886 780.08881 -0.0032774201 -0.027596135 -13.641415 -21365.942 -21367.387 -15575.886 780.08881 -0.0032774201 -0.027596135 Loop time of 1.333e-06 on 1 procs for 0 steps with 36 atoms 375.1% 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 | | 1.333e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126242 ave 126242 max 126242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126242 Ave neighs/atom = 3506.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050766025 0.0043933125 0.075804091) to (2.9903754 2.5890976 29.669707) with tilt (-1.4936972 -6.9086146e-11 -3.0853244e-10) triclinic box = (0.0050766025 0.0043944078 0.075804091) to (2.9903754 2.5897431 29.669707) with tilt (-1.4936972 -6.9086146e-11 -3.0853244e-10) triclinic box = (0.0050766025 0.0043944078 0.07582299) to (2.9903754 2.5897431 29.677104) with tilt (-1.4936972 -6.9086146e-11 -3.0853244e-10) triclinic box = (0.0050766025 0.0043944078 0.07582299) to (2.9903754 2.5897431 29.677104) with tilt (-1.4940696 -6.9086146e-11 -3.0853244e-10) triclinic box = (0.0050766025 0.0043944078 0.07582299) to (2.9903754 2.5897431 29.677104) with tilt (-1.4940696 -6.9103371e-11 -3.0853244e-10) triclinic box = (0.0050766025 0.0043944078 0.07582299) to (2.9903754 2.5897431 29.677104) with tilt (-1.4940696 -6.9103371e-11 -3.0860936e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432171 estimated absolute RMS force accuracy = 1.8093251e-05 estimated relative force accuracy = 1.2565068e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0032773578 -13.641357 -23025.136 -23029.963 -17277.62 778.87932 0.0033697239 -0.0088645849 -13.641357 -23025.136 -23029.963 -17277.62 778.87932 0.0033697239 -0.0088645849 Loop time of 1.282e-06 on 1 procs for 0 steps with 36 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050778678 0.0043944078 0.07582299) to (2.9911207 2.5897431 29.677104) with tilt (-1.4940696 -6.9103371e-11 -3.0860936e-10) triclinic box = (0.0050778678 0.0043955032 0.07582299) to (2.9911207 2.5903886 29.677104) with tilt (-1.4940696 -6.9103371e-11 -3.0860936e-10) triclinic box = (0.0050778678 0.0043955032 0.075841889) to (2.9911207 2.5903886 29.684501) with tilt (-1.4940696 -6.9103371e-11 -3.0860936e-10) triclinic box = (0.0050778678 0.0043955032 0.075841889) to (2.9911207 2.5903886 29.684501) with tilt (-1.494442 -6.9103371e-11 -3.0860936e-10) triclinic box = (0.0050778678 0.0043955032 0.075841889) to (2.9911207 2.5903886 29.684501) with tilt (-1.494442 -6.9120595e-11 -3.0860936e-10) triclinic box = (0.0050778678 0.0043955032 0.075841889) to (2.9911207 2.5903886 29.684501) with tilt (-1.494442 -6.9120595e-11 -3.0868628e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431917 estimated absolute RMS force accuracy = 1.8096431e-05 estimated relative force accuracy = 1.2567275e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0035639707 -13.641293 -24681.439 -24684.253 -18971.658 778.63443 -0.055225841 -0.036886742 -13.641293 -24681.439 -24684.253 -18971.658 778.63443 -0.055225841 -0.036886742 Loop time of 1.232e-06 on 1 procs for 0 steps with 36 atoms 243.5% 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 | | 1.232e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050791332 0.0043955032 0.075841889) to (2.9918661 2.5903886 29.684501) with tilt (-1.494442 -6.9120595e-11 -3.0868628e-10) triclinic box = (0.0050791332 0.0043965985 0.075841889) to (2.9918661 2.5910341 29.684501) with tilt (-1.494442 -6.9120595e-11 -3.0868628e-10) triclinic box = (0.0050791332 0.0043965985 0.075860788) to (2.9918661 2.5910341 29.691898) with tilt (-1.494442 -6.9120595e-11 -3.0868628e-10) triclinic box = (0.0050791332 0.0043965985 0.075860788) to (2.9918661 2.5910341 29.691898) with tilt (-1.4948144 -6.9120595e-11 -3.0868628e-10) triclinic box = (0.0050791332 0.0043965985 0.075860788) to (2.9918661 2.5910341 29.691898) with tilt (-1.4948144 -6.9137819e-11 -3.0868628e-10) triclinic box = (0.0050791332 0.0043965985 0.075860788) to (2.9918661 2.5910341 29.691898) with tilt (-1.4948144 -6.9137819e-11 -3.0876321e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431664 estimated absolute RMS force accuracy = 1.8099664e-05 estimated relative force accuracy = 1.2569521e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0038403105 -13.641217 -26331.397 -26333.826 -20657.19 776.58399 -0.057027671 0.036223633 -13.641217 -26331.397 -26333.826 -20657.19 776.58399 -0.057027671 0.036223633 Loop time of 8.02e-07 on 1 procs for 0 steps with 36 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050803985 0.0043965985 0.075860788) to (2.9926114 2.5910341 29.691898) with tilt (-1.4948144 -6.9137819e-11 -3.0876321e-10) triclinic box = (0.0050803985 0.0043976938 0.075860788) to (2.9926114 2.5916796 29.691898) with tilt (-1.4948144 -6.9137819e-11 -3.0876321e-10) triclinic box = (0.0050803985 0.0043976938 0.075879687) to (2.9926114 2.5916796 29.699295) with tilt (-1.4948144 -6.9137819e-11 -3.0876321e-10) triclinic box = (0.0050803985 0.0043976938 0.075879687) to (2.9926114 2.5916796 29.699295) with tilt (-1.4951868 -6.9137819e-11 -3.0876321e-10) triclinic box = (0.0050803985 0.0043976938 0.075879687) to (2.9926114 2.5916796 29.699295) with tilt (-1.4951868 -6.9155043e-11 -3.0876321e-10) triclinic box = (0.0050803985 0.0043976938 0.075879687) to (2.9926114 2.5916796 29.699295) with tilt (-1.4951868 -6.9155043e-11 -3.0884013e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843141 estimated absolute RMS force accuracy = 1.8102953e-05 estimated relative force accuracy = 1.2571805e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0041197292 -13.641147 -27974.98 -27977.889 -22339.932 775.75486 -0.0083147957 -0.040756633 -13.641147 -27974.98 -27977.889 -22339.932 775.75486 -0.0083147957 -0.040756633 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 308.6% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050816639 0.0043976938 0.075879687) to (2.9933568 2.5916796 29.699295) with tilt (-1.4951868 -6.9155043e-11 -3.0884013e-10) triclinic box = (0.0050816639 0.0043987891 0.075879687) to (2.9933568 2.5923251 29.699295) with tilt (-1.4951868 -6.9155043e-11 -3.0884013e-10) triclinic box = (0.0050816639 0.0043987891 0.075898586) to (2.9933568 2.5923251 29.706692) with tilt (-1.4951868 -6.9155043e-11 -3.0884013e-10) triclinic box = (0.0050816639 0.0043987891 0.075898586) to (2.9933568 2.5923251 29.706692) with tilt (-1.4955592 -6.9155043e-11 -3.0884013e-10) triclinic box = (0.0050816639 0.0043987891 0.075898586) to (2.9933568 2.5923251 29.706692) with tilt (-1.4955592 -6.9172267e-11 -3.0884013e-10) triclinic box = (0.0050816639 0.0043987891 0.075898586) to (2.9933568 2.5923251 29.706692) with tilt (-1.4955592 -6.9172267e-11 -3.0891705e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431157 estimated absolute RMS force accuracy = 1.8106297e-05 estimated relative force accuracy = 1.2574127e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0044002054 -13.641068 -29614.628 -29617.651 -24016.282 775.40895 -0.0073376805 0.013302676 -13.641068 -29614.628 -29617.651 -24016.282 775.40895 -0.0073376805 0.013302676 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 atoms 262.7% 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050829292 0.0043987891 0.075898586) to (2.9941022 2.5923251 29.706692) with tilt (-1.4955592 -6.9172267e-11 -3.0891705e-10) triclinic box = (0.0050829292 0.0043998844 0.075898586) to (2.9941022 2.5929706 29.706692) with tilt (-1.4955592 -6.9172267e-11 -3.0891705e-10) triclinic box = (0.0050829292 0.0043998844 0.075917485) to (2.9941022 2.5929706 29.714089) with tilt (-1.4955592 -6.9172267e-11 -3.0891705e-10) triclinic box = (0.0050829292 0.0043998844 0.075917485) to (2.9941022 2.5929706 29.714089) with tilt (-1.4959316 -6.9172267e-11 -3.0891705e-10) triclinic box = (0.0050829292 0.0043998844 0.075917485) to (2.9941022 2.5929706 29.714089) with tilt (-1.4959316 -6.9189491e-11 -3.0891705e-10) triclinic box = (0.0050829292 0.0043998844 0.075917485) to (2.9941022 2.5929706 29.714089) with tilt (-1.4959316 -6.9189491e-11 -3.0899397e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430904 estimated absolute RMS force accuracy = 1.8109697e-05 estimated relative force accuracy = 1.2576488e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0046835401 -13.640972 -31246.255 -31249.75 -25684.297 773.36899 -0.040268575 -0.0017140496 -13.640972 -31246.255 -31249.75 -25684.297 773.36899 -0.040268575 -0.0017140496 Loop time of 1.173e-06 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 1.173e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050841946 0.0043998844 0.075917485) to (2.9948475 2.5929706 29.714089) with tilt (-1.4959316 -6.9189491e-11 -3.0899397e-10) triclinic box = (0.0050841946 0.0044009797 0.075917485) to (2.9948475 2.5936161 29.714089) with tilt (-1.4959316 -6.9189491e-11 -3.0899397e-10) triclinic box = (0.0050841946 0.0044009797 0.075936384) to (2.9948475 2.5936161 29.721486) with tilt (-1.4959316 -6.9189491e-11 -3.0899397e-10) triclinic box = (0.0050841946 0.0044009797 0.075936384) to (2.9948475 2.5936161 29.721486) with tilt (-1.496304 -6.9189491e-11 -3.0899397e-10) triclinic box = (0.0050841946 0.0044009797 0.075936384) to (2.9948475 2.5936161 29.721486) with tilt (-1.496304 -6.9206716e-11 -3.0899397e-10) triclinic box = (0.0050841946 0.0044009797 0.075936384) to (2.9948475 2.5936161 29.721486) with tilt (-1.496304 -6.9206716e-11 -3.0907089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843065 estimated absolute RMS force accuracy = 1.8113153e-05 estimated relative force accuracy = 1.2578889e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0049655236 -13.640889 -32874.099 -32876.671 -27351.543 772.63246 -0.023273015 0.026806824 -13.640889 -32874.099 -32876.671 -27351.543 772.63246 -0.023273015 0.026806824 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125766 ave 125766 max 125766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125766 Ave neighs/atom = 3493.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050854599 0.0044009797 0.075936384) to (2.9955929 2.5936161 29.721486) with tilt (-1.496304 -6.9206716e-11 -3.0907089e-10) triclinic box = (0.0050854599 0.0044020751 0.075936384) to (2.9955929 2.5942616 29.721486) with tilt (-1.496304 -6.9206716e-11 -3.0907089e-10) triclinic box = (0.0050854599 0.0044020751 0.075955283) to (2.9955929 2.5942616 29.728883) with tilt (-1.496304 -6.9206716e-11 -3.0907089e-10) triclinic box = (0.0050854599 0.0044020751 0.075955283) to (2.9955929 2.5942616 29.728883) with tilt (-1.4966764 -6.9206716e-11 -3.0907089e-10) triclinic box = (0.0050854599 0.0044020751 0.075955283) to (2.9955929 2.5942616 29.728883) with tilt (-1.4966764 -6.922394e-11 -3.0907089e-10) triclinic box = (0.0050854599 0.0044020751 0.075955283) to (2.9955929 2.5942616 29.728883) with tilt (-1.4966764 -6.922394e-11 -3.0914781e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430397 estimated absolute RMS force accuracy = 1.8116666e-05 estimated relative force accuracy = 1.2581328e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0052373123 -13.640798 -34497.872 -34501.275 -29013.076 773.10329 -0.054904339 0.0041592297 -13.640798 -34497.872 -34501.275 -29013.076 773.10329 -0.054904339 0.0041592297 Loop time of 1.133e-06 on 1 procs for 0 steps with 36 atoms 264.8% 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 | | 1.133e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125614 ave 125614 max 125614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125614 Ave neighs/atom = 3489.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050867253 0.0044020751 0.075955283) to (2.9963382 2.5942616 29.728883) with tilt (-1.4966764 -6.922394e-11 -3.0914781e-10) triclinic box = (0.0050867253 0.0044031704 0.075955283) to (2.9963382 2.5949071 29.728883) with tilt (-1.4966764 -6.922394e-11 -3.0914781e-10) triclinic box = (0.0050867253 0.0044031704 0.075974182) to (2.9963382 2.5949071 29.73628) with tilt (-1.4966764 -6.922394e-11 -3.0914781e-10) triclinic box = (0.0050867253 0.0044031704 0.075974182) to (2.9963382 2.5949071 29.73628) with tilt (-1.4970488 -6.922394e-11 -3.0914781e-10) triclinic box = (0.0050867253 0.0044031704 0.075974182) to (2.9963382 2.5949071 29.73628) with tilt (-1.4970488 -6.9241164e-11 -3.0914781e-10) triclinic box = (0.0050867253 0.0044031704 0.075974182) to (2.9963382 2.5949071 29.73628) with tilt (-1.4970488 -6.9241164e-11 -3.0922473e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430144 estimated absolute RMS force accuracy = 1.8120237e-05 estimated relative force accuracy = 1.2583808e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 357 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0.0055172747 -13.640697 -36116.681 -36121.256 -30667.255 771.70079 -0.00087045139 0.053830636 -13.640697 -36116.681 -36121.256 -30667.255 771.70079 -0.00087045139 0.053830636 Loop time of 1.493e-06 on 1 procs for 0 steps with 36 atoms 334.9% 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 | | 1.493e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125498 ave 125498 max 125498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125498 Ave neighs/atom = 3486.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 645.46703970722148824 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050614182 0.0044031704 0.075974182) to (2.9814311 2.5949071 29.73628) with tilt (-1.4970488 -6.9241164e-11 -3.0922473e-10) triclinic box = (0.0050614182 0.0043812641 0.075974182) to (2.9814311 2.5819971 29.73628) with tilt (-1.4970488 -6.9241164e-11 -3.0922473e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4970488 -6.9241164e-11 -3.0922473e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.9241164e-11 -3.0922473e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.0922473e-10) triclinic box = (0.0050614182 0.0043812641 0.075596201) to (2.9814311 2.5819971 29.588339) with tilt (-1.4896008 -6.889668e-11 -3.076863e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435218 estimated absolute RMS force accuracy = 1.8059191e-05 estimated relative force accuracy = 1.2541414e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 357 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 357 0 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622594 -0.012551702 -13.641737 -2707.6538 -2709.7631 3481.0158 791.85844 0.027622594 -0.012551702 359 0 -13.641738 -2665.4083 -2667.3211 3442.2911 794.88307 -0.041060938 -0.0097554272 -13.641738 -2665.4083 -2667.3211 3442.2911 794.88307 -0.041060938 -0.0097554272 Loop time of 0.0965969 on 1 procs for 2 steps with 36 atoms 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.641737146068 -13.6417379728654 -13.6417379728654 Force two-norm initial, final = 0.74280846 0.73310248 Force max component initial, final = 0.49193785 0.48645581 Final line search alpha, max atom move = 8.0300203e-07 3.90625e-07 Iterations, force evaluations = 2 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.082745 | 0.082745 | 0.082745 | 0.0 | 85.66 Bond | 2.3464e-05 | 2.3464e-05 | 2.3464e-05 | 0.0 | 0.02 Kspace | 0.00020964 | 0.00020964 | 0.00020964 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039976 | 0.0039976 | 0.0039976 | 0.0 | 4.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9505e-05 | 1.9505e-05 | 1.9505e-05 | 0.0 | 0.02 Other | | 0.009602 | | | 9.94 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843522 estimated absolute RMS force accuracy = 1.8059463e-05 estimated relative force accuracy = 1.2541603e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 359 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 359 0.0025551266 -13.641738 -2665.4083 -2667.3211 3442.2909 794.88307 -0.041018924 -0.0097814307 -13.641738 -2665.4083 -2667.3211 3442.2909 794.88307 -0.041018924 -0.0097814307 389 0.0056502296 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337085 -0.049783071 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337085 -0.049783071 Loop time of 0.237503 on 1 procs for 30 steps with 36 atoms 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417379730469 -13.641737526829 -13.6417375762645 Force two-norm initial, final = 0.0080143847 0.0099536543 Force max component initial, final = 0.0025551266 0.0056502296 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 30 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2216 | 0.2216 | 0.2216 | 0.0 | 93.31 Bond | 8.7563e-05 | 8.7563e-05 | 8.7563e-05 | 0.0 | 0.04 Kspace | 0.00082658 | 0.00082658 | 0.00082658 | 0.0 | 0.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01349 | 0.01349 | 0.01349 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001496 | | | 0.63 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (0.0050505083 0.0043938048 0.075411747) to (2.9665095 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050505083 0.0043718358 0.075411747) to (2.9665095 2.5690746 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050505083 0.0043718358 0.075034688) to (2.9665095 2.5690746 29.440581) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050505083 0.0043718358 0.075034688) to (2.9665095 2.5690746 29.440581) with tilt (-1.482143 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050505083 0.0043718358 0.075034688) to (2.9665095 2.5690746 29.440581) with tilt (-1.482143 -3.8882318e-11 -3.1785423e-10) triclinic box = (0.0050505083 0.0043718358 0.075034688) to (2.9665095 2.5690746 29.440581) with tilt (-1.482143 -3.8882318e-11 -3.1626496e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440317 estimated absolute RMS force accuracy = 1.8017959e-05 estimated relative force accuracy = 1.251278e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0074031973 -13.640741 32943.231 32938.621 39846.33 811.77208 -0.0085395394 -0.020042745 -13.640741 32943.231 32938.621 39846.33 811.77208 -0.0085395394 -0.020042745 Loop time of 1.153e-06 on 1 procs for 0 steps with 36 atoms 260.2% 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 | | 1.153e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050517773 0.0043718358 0.075034688) to (2.9672549 2.5690746 29.440581) with tilt (-1.482143 -3.8882318e-11 -3.1626496e-10) triclinic box = (0.0050517773 0.0043729342 0.075034688) to (2.9672549 2.5697201 29.440581) with tilt (-1.482143 -3.8882318e-11 -3.1626496e-10) triclinic box = (0.0050517773 0.0043729342 0.075053541) to (2.9672549 2.5697201 29.447978) with tilt (-1.482143 -3.8882318e-11 -3.1626496e-10) triclinic box = (0.0050517773 0.0043729342 0.075053541) to (2.9672549 2.5697201 29.447978) with tilt (-1.4825154 -3.8882318e-11 -3.1626496e-10) triclinic box = (0.0050517773 0.0043729342 0.075053541) to (2.9672549 2.5697201 29.447978) with tilt (-1.4825154 -3.8892087e-11 -3.1626496e-10) triclinic box = (0.0050517773 0.0043729342 0.075053541) to (2.9672549 2.5697201 29.447978) with tilt (-1.4825154 -3.8892087e-11 -3.1634442e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440062 estimated absolute RMS force accuracy = 1.8019618e-05 estimated relative force accuracy = 1.2513932e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0074037108 -13.640834 31109.847 31105.989 37970.192 812.85403 -0.013553311 0.028732087 -13.640834 31109.847 31105.989 37970.192 812.85403 -0.013553311 0.028732087 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 atoms 311.9% 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 | | 9.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130158 ave 130158 max 130158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130158 Ave neighs/atom = 3615.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050530462 0.0043729342 0.075053541) to (2.9680002 2.5697201 29.447978) with tilt (-1.4825154 -3.8892087e-11 -3.1634442e-10) triclinic box = (0.0050530462 0.0043740327 0.075053541) to (2.9680002 2.5703656 29.447978) with tilt (-1.4825154 -3.8892087e-11 -3.1634442e-10) triclinic box = (0.0050530462 0.0043740327 0.075072394) to (2.9680002 2.5703656 29.455375) with tilt (-1.4825154 -3.8892087e-11 -3.1634442e-10) triclinic box = (0.0050530462 0.0043740327 0.075072394) to (2.9680002 2.5703656 29.455375) with tilt (-1.4828878 -3.8892087e-11 -3.1634442e-10) triclinic box = (0.0050530462 0.0043740327 0.075072394) to (2.9680002 2.5703656 29.455375) with tilt (-1.4828878 -3.8901857e-11 -3.1634442e-10) triclinic box = (0.0050530462 0.0043740327 0.075072394) to (2.9680002 2.5703656 29.455375) with tilt (-1.4828878 -3.8901857e-11 -3.1642389e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439807 estimated absolute RMS force accuracy = 1.8021318e-05 estimated relative force accuracy = 1.2515113e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0073852833 -13.640932 29280.438 29276.697 36096.585 812.59809 -0.021271023 -0.033329909 -13.640932 29280.438 29276.697 36096.585 812.59809 -0.021271023 -0.033329909 Loop time of 1.262e-06 on 1 procs for 0 steps with 36 atoms 237.7% 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 | | 1.262e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129942 ave 129942 max 129942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129942 Ave neighs/atom = 3609.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050543152 0.0043740327 0.075072394) to (2.9687456 2.5703656 29.455375) with tilt (-1.4828878 -3.8901857e-11 -3.1642389e-10) triclinic box = (0.0050543152 0.0043751311 0.075072394) to (2.9687456 2.5710111 29.455375) with tilt (-1.4828878 -3.8901857e-11 -3.1642389e-10) triclinic box = (0.0050543152 0.0043751311 0.075091247) to (2.9687456 2.5710111 29.462772) with tilt (-1.4828878 -3.8901857e-11 -3.1642389e-10) triclinic box = (0.0050543152 0.0043751311 0.075091247) to (2.9687456 2.5710111 29.462772) with tilt (-1.4832602 -3.8901857e-11 -3.1642389e-10) triclinic box = (0.0050543152 0.0043751311 0.075091247) to (2.9687456 2.5710111 29.462772) with tilt (-1.4832602 -3.8911626e-11 -3.1642389e-10) triclinic box = (0.0050543152 0.0043751311 0.075091247) to (2.9687456 2.5710111 29.462772) with tilt (-1.4832602 -3.8911626e-11 -3.1650335e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439551 estimated absolute RMS force accuracy = 1.8023061e-05 estimated relative force accuracy = 1.2516323e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0058111007 -13.641026 27456.417 27453.983 34231.891 809.00409 0.011057041 0.048042484 -13.641026 27456.417 27453.983 34231.891 809.00409 0.011057041 0.048042484 Loop time of 1.182e-06 on 1 procs for 0 steps with 36 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 | | 1.182e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050555842 0.0043751311 0.075091247) to (2.9694909 2.5710111 29.462772) with tilt (-1.4832602 -3.8911626e-11 -3.1650335e-10) triclinic box = (0.0050555842 0.0043762296 0.075091247) to (2.9694909 2.5716566 29.462772) with tilt (-1.4832602 -3.8911626e-11 -3.1650335e-10) triclinic box = (0.0050555842 0.0043762296 0.0751101) to (2.9694909 2.5716566 29.470169) with tilt (-1.4832602 -3.8911626e-11 -3.1650335e-10) triclinic box = (0.0050555842 0.0043762296 0.0751101) to (2.9694909 2.5716566 29.470169) with tilt (-1.4836326 -3.8911626e-11 -3.1650335e-10) triclinic box = (0.0050555842 0.0043762296 0.0751101) to (2.9694909 2.5716566 29.470169) with tilt (-1.4836326 -3.8921395e-11 -3.1650335e-10) triclinic box = (0.0050555842 0.0043762296 0.0751101) to (2.9694909 2.5716566 29.470169) with tilt (-1.4836326 -3.8921395e-11 -3.1658281e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439296 estimated absolute RMS force accuracy = 1.8024846e-05 estimated relative force accuracy = 1.2517563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0058005025 -13.641106 25643.012 25638.143 32375.697 809.14205 -0.0052229895 -0.059392041 -13.641106 25643.012 25638.143 32375.697 809.14205 -0.0052229895 -0.059392041 Loop time of 1.102e-06 on 1 procs for 0 steps with 36 atoms 272.2% 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 | | 1.102e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129510 ave 129510 max 129510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129510 Ave neighs/atom = 3597.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050568531 0.0043762296 0.0751101) to (2.9702363 2.5716566 29.470169) with tilt (-1.4836326 -3.8921395e-11 -3.1658281e-10) triclinic box = (0.0050568531 0.004377328 0.0751101) to (2.9702363 2.5723021 29.470169) with tilt (-1.4836326 -3.8921395e-11 -3.1658281e-10) triclinic box = (0.0050568531 0.004377328 0.075128953) to (2.9702363 2.5723021 29.477566) with tilt (-1.4836326 -3.8921395e-11 -3.1658281e-10) triclinic box = (0.0050568531 0.004377328 0.075128953) to (2.9702363 2.5723021 29.477566) with tilt (-1.484005 -3.8921395e-11 -3.1658281e-10) triclinic box = (0.0050568531 0.004377328 0.075128953) to (2.9702363 2.5723021 29.477566) with tilt (-1.484005 -3.8931165e-11 -3.1658281e-10) triclinic box = (0.0050568531 0.004377328 0.075128953) to (2.9702363 2.5723021 29.477566) with tilt (-1.484005 -3.8931165e-11 -3.1666228e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439041 estimated absolute RMS force accuracy = 1.8026674e-05 estimated relative force accuracy = 1.2518832e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057882464 -13.641184 23830.787 23828.006 30527.552 809.66095 -0.0053569954 -0.0062051499 -13.641184 23830.787 23828.006 30527.552 809.66095 -0.0053569954 -0.0062051499 Loop time of 1.232e-06 on 1 procs for 0 steps with 36 atoms 243.5% 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 | | 1.232e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129234 ave 129234 max 129234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129234 Ave neighs/atom = 3589.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050581221 0.004377328 0.075128953) to (2.9709817 2.5723021 29.477566) with tilt (-1.484005 -3.8931165e-11 -3.1666228e-10) triclinic box = (0.0050581221 0.0043784265 0.075128953) to (2.9709817 2.5729476 29.477566) with tilt (-1.484005 -3.8931165e-11 -3.1666228e-10) triclinic box = (0.0050581221 0.0043784265 0.075147806) to (2.9709817 2.5729476 29.484963) with tilt (-1.484005 -3.8931165e-11 -3.1666228e-10) triclinic box = (0.0050581221 0.0043784265 0.075147806) to (2.9709817 2.5729476 29.484963) with tilt (-1.4843774 -3.8931165e-11 -3.1666228e-10) triclinic box = (0.0050581221 0.0043784265 0.075147806) to (2.9709817 2.5729476 29.484963) with tilt (-1.4843774 -3.8940934e-11 -3.1666228e-10) triclinic box = (0.0050581221 0.0043784265 0.075147806) to (2.9709817 2.5729476 29.484963) with tilt (-1.4843774 -3.8940934e-11 -3.1674174e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438786 estimated absolute RMS force accuracy = 1.8028544e-05 estimated relative force accuracy = 1.2520131e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057732119 -13.641259 22023.909 22021.433 28680.72 808.50927 0.026536843 -0.034690321 -13.641259 22023.909 22021.433 28680.72 808.50927 0.026536843 -0.034690321 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128822 ave 128822 max 128822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128822 Ave neighs/atom = 3578.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050593911 0.0043784265 0.075147806) to (2.971727 2.5729476 29.484963) with tilt (-1.4843774 -3.8940934e-11 -3.1674174e-10) triclinic box = (0.0050593911 0.0043795249 0.075147806) to (2.971727 2.5735931 29.484963) with tilt (-1.4843774 -3.8940934e-11 -3.1674174e-10) triclinic box = (0.0050593911 0.0043795249 0.075166659) to (2.971727 2.5735931 29.492361) with tilt (-1.4843774 -3.8940934e-11 -3.1674174e-10) triclinic box = (0.0050593911 0.0043795249 0.075166659) to (2.971727 2.5735931 29.492361) with tilt (-1.4847498 -3.8940934e-11 -3.1674174e-10) triclinic box = (0.0050593911 0.0043795249 0.075166659) to (2.971727 2.5735931 29.492361) with tilt (-1.4847498 -3.8950704e-11 -3.1674174e-10) triclinic box = (0.0050593911 0.0043795249 0.075166659) to (2.971727 2.5735931 29.492361) with tilt (-1.4847498 -3.8950704e-11 -3.1682121e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438531 estimated absolute RMS force accuracy = 1.8030458e-05 estimated relative force accuracy = 1.252146e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005760638 -13.641335 20225.118 20220.671 26838.228 805.29247 -0.035767313 0.0055756624 -13.641335 20225.118 20220.671 26838.228 805.29247 -0.035767313 0.0055756624 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128578 ave 128578 max 128578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128578 Ave neighs/atom = 3571.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050606601 0.0043795249 0.075166659) to (2.9724724 2.5735931 29.492361) with tilt (-1.4847498 -3.8950704e-11 -3.1682121e-10) triclinic box = (0.0050606601 0.0043806234 0.075166659) to (2.9724724 2.5742386 29.492361) with tilt (-1.4847498 -3.8950704e-11 -3.1682121e-10) triclinic box = (0.0050606601 0.0043806234 0.075185511) to (2.9724724 2.5742386 29.499758) with tilt (-1.4847498 -3.8950704e-11 -3.1682121e-10) triclinic box = (0.0050606601 0.0043806234 0.075185511) to (2.9724724 2.5742386 29.499758) with tilt (-1.4851222 -3.8950704e-11 -3.1682121e-10) triclinic box = (0.0050606601 0.0043806234 0.075185511) to (2.9724724 2.5742386 29.499758) with tilt (-1.4851222 -3.8960473e-11 -3.1682121e-10) triclinic box = (0.0050606601 0.0043806234 0.075185511) to (2.9724724 2.5742386 29.499758) with tilt (-1.4851222 -3.8960473e-11 -3.1690067e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438276 estimated absolute RMS force accuracy = 1.8032416e-05 estimated relative force accuracy = 1.252282e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0073205539 -13.641388 18432.432 18429.722 25006.172 805.09754 -0.0038867931 0.024399718 -13.641388 18432.432 18429.722 25006.172 805.09754 -0.0038867931 0.024399718 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005061929 0.0043806234 0.075185511) to (2.9732177 2.5742386 29.499758) with tilt (-1.4851222 -3.8960473e-11 -3.1690067e-10) triclinic box = (0.005061929 0.0043817218 0.075185511) to (2.9732177 2.5748841 29.499758) with tilt (-1.4851222 -3.8960473e-11 -3.1690067e-10) triclinic box = (0.005061929 0.0043817218 0.075204364) to (2.9732177 2.5748841 29.507155) with tilt (-1.4851222 -3.8960473e-11 -3.1690067e-10) triclinic box = (0.005061929 0.0043817218 0.075204364) to (2.9732177 2.5748841 29.507155) with tilt (-1.4854946 -3.8960473e-11 -3.1690067e-10) triclinic box = (0.005061929 0.0043817218 0.075204364) to (2.9732177 2.5748841 29.507155) with tilt (-1.4854946 -3.8970243e-11 -3.1690067e-10) triclinic box = (0.005061929 0.0043817218 0.075204364) to (2.9732177 2.5748841 29.507155) with tilt (-1.4854946 -3.8970243e-11 -3.1698013e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438021 estimated absolute RMS force accuracy = 1.8034418e-05 estimated relative force accuracy = 1.252421e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057486826 -13.641445 16643.574 16640.244 23177.649 806.20461 -0.01390595 0.0069789536 -13.641445 16643.574 16640.244 23177.649 806.20461 -0.01390595 0.0069789536 Loop time of 1.573e-06 on 1 procs for 0 steps with 36 atoms 317.9% 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 | | 1.573e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005063198 0.0043817218 0.075204364) to (2.9739631 2.5748841 29.507155) with tilt (-1.4854946 -3.8970243e-11 -3.1698013e-10) triclinic box = (0.005063198 0.0043828203 0.075204364) to (2.9739631 2.5755296 29.507155) with tilt (-1.4854946 -3.8970243e-11 -3.1698013e-10) triclinic box = (0.005063198 0.0043828203 0.075223217) to (2.9739631 2.5755296 29.514552) with tilt (-1.4854946 -3.8970243e-11 -3.1698013e-10) triclinic box = (0.005063198 0.0043828203 0.075223217) to (2.9739631 2.5755296 29.514552) with tilt (-1.485867 -3.8970243e-11 -3.1698013e-10) triclinic box = (0.005063198 0.0043828203 0.075223217) to (2.9739631 2.5755296 29.514552) with tilt (-1.485867 -3.8980012e-11 -3.1698013e-10) triclinic box = (0.005063198 0.0043828203 0.075223217) to (2.9739631 2.5755296 29.514552) with tilt (-1.485867 -3.8980012e-11 -3.170596e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437766 estimated absolute RMS force accuracy = 1.8036464e-05 estimated relative force accuracy = 1.2525631e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005727882 -13.641506 14859.004 14855.351 21349.883 803.19013 0.034383621 0.038198262 -13.641506 14859.004 14855.351 21349.883 803.19013 0.034383621 0.038198262 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 318.5% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128110 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 3558.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005064467 0.0043828203 0.075223217) to (2.9747084 2.5755296 29.514552) with tilt (-1.485867 -3.8980012e-11 -3.170596e-10) triclinic box = (0.005064467 0.0043839187 0.075223217) to (2.9747084 2.5761751 29.514552) with tilt (-1.485867 -3.8980012e-11 -3.170596e-10) triclinic box = (0.005064467 0.0043839187 0.07524207) to (2.9747084 2.5761751 29.521949) with tilt (-1.485867 -3.8980012e-11 -3.170596e-10) triclinic box = (0.005064467 0.0043839187 0.07524207) to (2.9747084 2.5761751 29.521949) with tilt (-1.4862394 -3.8980012e-11 -3.170596e-10) triclinic box = (0.005064467 0.0043839187 0.07524207) to (2.9747084 2.5761751 29.521949) with tilt (-1.4862394 -3.8989781e-11 -3.170596e-10) triclinic box = (0.005064467 0.0043839187 0.07524207) to (2.9747084 2.5761751 29.521949) with tilt (-1.4862394 -3.8989781e-11 -3.1713906e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437511 estimated absolute RMS force accuracy = 1.8038556e-05 estimated relative force accuracy = 1.2527084e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057148575 -13.641546 13082.069 13079.576 19533.329 802.20833 -0.062882716 -0.045176259 -13.641546 13082.069 13079.576 19533.329 802.20833 -0.062882716 -0.045176259 Loop time of 1.533e-06 on 1 procs for 0 steps with 36 atoms 326.2% 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 | | 1.533e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005065736 0.0043839187 0.07524207) to (2.9754538 2.5761751 29.521949) with tilt (-1.4862394 -3.8989781e-11 -3.1713906e-10) triclinic box = (0.005065736 0.0043850172 0.07524207) to (2.9754538 2.5768206 29.521949) with tilt (-1.4862394 -3.8989781e-11 -3.1713906e-10) triclinic box = (0.005065736 0.0043850172 0.075260923) to (2.9754538 2.5768206 29.529346) with tilt (-1.4862394 -3.8989781e-11 -3.1713906e-10) triclinic box = (0.005065736 0.0043850172 0.075260923) to (2.9754538 2.5768206 29.529346) with tilt (-1.4866118 -3.8989781e-11 -3.1713906e-10) triclinic box = (0.005065736 0.0043850172 0.075260923) to (2.9754538 2.5768206 29.529346) with tilt (-1.4866118 -3.8999551e-11 -3.1713906e-10) triclinic box = (0.005065736 0.0043850172 0.075260923) to (2.9754538 2.5768206 29.529346) with tilt (-1.4866118 -3.8999551e-11 -3.1721852e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437256 estimated absolute RMS force accuracy = 1.8040692e-05 estimated relative force accuracy = 1.2528567e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057265548 -13.641588 11310.082 11306.176 17721.688 803.535 -0.0587651 -0.036806416 -13.641588 11310.082 11306.176 17721.688 803.535 -0.0587651 -0.036806416 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 369.5% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050670049 0.0043850172 0.075260923) to (2.9761991 2.5768206 29.529346) with tilt (-1.4866118 -3.8999551e-11 -3.1721852e-10) triclinic box = (0.0050670049 0.0043861156 0.075260923) to (2.9761991 2.5774661 29.529346) with tilt (-1.4866118 -3.8999551e-11 -3.1721852e-10) triclinic box = (0.0050670049 0.0043861156 0.075279776) to (2.9761991 2.5774661 29.536743) with tilt (-1.4866118 -3.8999551e-11 -3.1721852e-10) triclinic box = (0.0050670049 0.0043861156 0.075279776) to (2.9761991 2.5774661 29.536743) with tilt (-1.4869842 -3.8999551e-11 -3.1721852e-10) triclinic box = (0.0050670049 0.0043861156 0.075279776) to (2.9761991 2.5774661 29.536743) with tilt (-1.4869842 -3.900932e-11 -3.1721852e-10) triclinic box = (0.0050670049 0.0043861156 0.075279776) to (2.9761991 2.5774661 29.536743) with tilt (-1.4869842 -3.900932e-11 -3.1729799e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437001 estimated absolute RMS force accuracy = 1.8042875e-05 estimated relative force accuracy = 1.2530083e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057034566 -13.641632 9541.7477 9538.886 15914.687 800.90397 0.0046699829 0.0093191012 -13.641632 9541.7477 9538.886 15914.687 800.90397 0.0046699829 0.0093191012 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 341.3% 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 | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050682739 0.0043861156 0.075279776) to (2.9769445 2.5774661 29.536743) with tilt (-1.4869842 -3.900932e-11 -3.1729799e-10) triclinic box = (0.0050682739 0.0043872141 0.075279776) to (2.9769445 2.5781116 29.536743) with tilt (-1.4869842 -3.900932e-11 -3.1729799e-10) triclinic box = (0.0050682739 0.0043872141 0.075298629) to (2.9769445 2.5781116 29.54414) with tilt (-1.4869842 -3.900932e-11 -3.1729799e-10) triclinic box = (0.0050682739 0.0043872141 0.075298629) to (2.9769445 2.5781116 29.54414) with tilt (-1.4873566 -3.900932e-11 -3.1729799e-10) triclinic box = (0.0050682739 0.0043872141 0.075298629) to (2.9769445 2.5781116 29.54414) with tilt (-1.4873566 -3.901909e-11 -3.1729799e-10) triclinic box = (0.0050682739 0.0043872141 0.075298629) to (2.9769445 2.5781116 29.54414) with tilt (-1.4873566 -3.901909e-11 -3.1737745e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436747 estimated absolute RMS force accuracy = 1.8045103e-05 estimated relative force accuracy = 1.253163e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005700625 -13.641661 7782.2629 7778.6775 14119.343 799.01956 -0.0095345671 0.018421327 -13.641661 7782.2629 7778.6775 14119.343 799.01956 -0.0095345671 0.018421327 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050695429 0.0043872141 0.075298629) to (2.9776898 2.5781116 29.54414) with tilt (-1.4873566 -3.901909e-11 -3.1737745e-10) triclinic box = (0.0050695429 0.0043883126 0.075298629) to (2.9776898 2.5787571 29.54414) with tilt (-1.4873566 -3.901909e-11 -3.1737745e-10) triclinic box = (0.0050695429 0.0043883126 0.075317482) to (2.9776898 2.5787571 29.551538) with tilt (-1.4873566 -3.901909e-11 -3.1737745e-10) triclinic box = (0.0050695429 0.0043883126 0.075317482) to (2.9776898 2.5787571 29.551538) with tilt (-1.487729 -3.901909e-11 -3.1737745e-10) triclinic box = (0.0050695429 0.0043883126 0.075317482) to (2.9776898 2.5787571 29.551538) with tilt (-1.487729 -3.9028859e-11 -3.1737745e-10) triclinic box = (0.0050695429 0.0043883126 0.075317482) to (2.9776898 2.5787571 29.551538) with tilt (-1.487729 -3.9028859e-11 -3.1745691e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436492 estimated absolute RMS force accuracy = 1.8047378e-05 estimated relative force accuracy = 1.253321e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0057128947 -13.641682 6027.9947 6025.5568 12326.276 798.70968 0.0126795 -0.0017619301 -13.641682 6027.9947 6025.5568 12326.276 798.70968 0.0126795 -0.0017619301 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127822 ave 127822 max 127822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127822 Ave neighs/atom = 3550.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050708118 0.0043883126 0.075317482) to (2.9784352 2.5787571 29.551538) with tilt (-1.487729 -3.9028859e-11 -3.1745691e-10) triclinic box = (0.0050708118 0.004389411 0.075317482) to (2.9784352 2.5794026 29.551538) with tilt (-1.487729 -3.9028859e-11 -3.1745691e-10) triclinic box = (0.0050708118 0.004389411 0.075336335) to (2.9784352 2.5794026 29.558935) with tilt (-1.487729 -3.9028859e-11 -3.1745691e-10) triclinic box = (0.0050708118 0.004389411 0.075336335) to (2.9784352 2.5794026 29.558935) with tilt (-1.4881014 -3.9028859e-11 -3.1745691e-10) triclinic box = (0.0050708118 0.004389411 0.075336335) to (2.9784352 2.5794026 29.558935) with tilt (-1.4881014 -3.9038629e-11 -3.1745691e-10) triclinic box = (0.0050708118 0.004389411 0.075336335) to (2.9784352 2.5794026 29.558935) with tilt (-1.4881014 -3.9038629e-11 -3.1753638e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436238 estimated absolute RMS force accuracy = 1.80497e-05 estimated relative force accuracy = 1.2534823e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056944352 -13.641703 4279.2574 4275.39 10538.249 798.86453 -0.046970752 0.025850714 -13.641703 4279.2574 4275.39 10538.249 798.86453 -0.046970752 0.025850714 Loop time of 9.93e-07 on 1 procs for 0 steps with 36 atoms 302.1% 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 | | 9.93e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050720808 0.004389411 0.075336335) to (2.9791805 2.5794026 29.558935) with tilt (-1.4881014 -3.9038629e-11 -3.1753638e-10) triclinic box = (0.0050720808 0.0043905095 0.075336335) to (2.9791805 2.5800481 29.558935) with tilt (-1.4881014 -3.9038629e-11 -3.1753638e-10) triclinic box = (0.0050720808 0.0043905095 0.075355188) to (2.9791805 2.5800481 29.566332) with tilt (-1.4881014 -3.9038629e-11 -3.1753638e-10) triclinic box = (0.0050720808 0.0043905095 0.075355188) to (2.9791805 2.5800481 29.566332) with tilt (-1.4884738 -3.9038629e-11 -3.1753638e-10) triclinic box = (0.0050720808 0.0043905095 0.075355188) to (2.9791805 2.5800481 29.566332) with tilt (-1.4884738 -3.9048398e-11 -3.1753638e-10) triclinic box = (0.0050720808 0.0043905095 0.075355188) to (2.9791805 2.5800481 29.566332) with tilt (-1.4884738 -3.9048398e-11 -3.1761584e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435983 estimated absolute RMS force accuracy = 1.8052068e-05 estimated relative force accuracy = 1.2536468e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056765373 -13.641724 2533.2695 2530.4682 8753.9172 797.48305 -0.019699023 0.011329992 -13.641724 2533.2695 2530.4682 8753.9172 797.48305 -0.019699023 0.011329992 Loop time of 1.073e-06 on 1 procs for 0 steps with 36 atoms 186.4% 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 | | 1.073e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 3546.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050733498 0.0043905095 0.075355188) to (2.9799259 2.5800481 29.566332) with tilt (-1.4884738 -3.9048398e-11 -3.1761584e-10) triclinic box = (0.0050733498 0.0043916079 0.075355188) to (2.9799259 2.5806936 29.566332) with tilt (-1.4884738 -3.9048398e-11 -3.1761584e-10) triclinic box = (0.0050733498 0.0043916079 0.075374041) to (2.9799259 2.5806936 29.573729) with tilt (-1.4884738 -3.9048398e-11 -3.1761584e-10) triclinic box = (0.0050733498 0.0043916079 0.075374041) to (2.9799259 2.5806936 29.573729) with tilt (-1.4888462 -3.9048398e-11 -3.1761584e-10) triclinic box = (0.0050733498 0.0043916079 0.075374041) to (2.9799259 2.5806936 29.573729) with tilt (-1.4888462 -3.9058167e-11 -3.1761584e-10) triclinic box = (0.0050733498 0.0043916079 0.075374041) to (2.9799259 2.5806936 29.573729) with tilt (-1.4888462 -3.9058167e-11 -3.176953e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435729 estimated absolute RMS force accuracy = 1.8054485e-05 estimated relative force accuracy = 1.2538146e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056771287 -13.641728 795.75961 793.20682 6977.9582 794.58945 0.0035095804 0.029515501 -13.641728 795.75961 793.20682 6977.9582 794.58945 0.0035095804 0.029515501 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 atoms 262.7% 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127546 ave 127546 max 127546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127546 Ave neighs/atom = 3542.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050746188 0.0043916079 0.075374041) to (2.9806713 2.5806936 29.573729) with tilt (-1.4888462 -3.9058167e-11 -3.176953e-10) triclinic box = (0.0050746188 0.0043927064 0.075374041) to (2.9806713 2.5813391 29.573729) with tilt (-1.4888462 -3.9058167e-11 -3.176953e-10) triclinic box = (0.0050746188 0.0043927064 0.075392894) to (2.9806713 2.5813391 29.581126) with tilt (-1.4888462 -3.9058167e-11 -3.176953e-10) triclinic box = (0.0050746188 0.0043927064 0.075392894) to (2.9806713 2.5813391 29.581126) with tilt (-1.4892186 -3.9058167e-11 -3.176953e-10) triclinic box = (0.0050746188 0.0043927064 0.075392894) to (2.9806713 2.5813391 29.581126) with tilt (-1.4892186 -3.9067937e-11 -3.176953e-10) triclinic box = (0.0050746188 0.0043927064 0.075392894) to (2.9806713 2.5813391 29.581126) with tilt (-1.4892186 -3.9067937e-11 -3.1777477e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435474 estimated absolute RMS force accuracy = 1.805695e-05 estimated relative force accuracy = 1.2539858e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056681288 -13.641737 -935.83007 -940.68931 5205.6527 795.38305 -0.022637281 -0.03084619 -13.641737 -935.83007 -940.68931 5205.6527 795.38305 -0.022637281 -0.03084619 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 376.6% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127486 ave 127486 max 127486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127486 Ave neighs/atom = 3541.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050758877 0.0043927064 0.075392894) to (2.9814166 2.5813391 29.581126) with tilt (-1.4892186 -3.9067937e-11 -3.1777477e-10) triclinic box = (0.0050758877 0.0043938048 0.075392894) to (2.9814166 2.5819846 29.581126) with tilt (-1.4892186 -3.9067937e-11 -3.1777477e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.4892186 -3.9067937e-11 -3.1777477e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9067937e-11 -3.1777477e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1777477e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843522 estimated absolute RMS force accuracy = 1.8059463e-05 estimated relative force accuracy = 1.2541603e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056502298 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337166 -0.049783065 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337166 -0.049783065 Loop time of 1.312e-06 on 1 procs for 0 steps with 36 atoms 381.1% 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 | | 1.312e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050771567 0.0043938048 0.075411747) to (2.982162 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050771567 0.0043949033 0.075411747) to (2.982162 2.5826301 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050771567 0.0043949033 0.0754306) to (2.982162 2.5826301 29.59592) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050771567 0.0043949033 0.0754306) to (2.982162 2.5826301 29.59592) with tilt (-1.4899634 -3.9077706e-11 -3.1785423e-10) triclinic box = (0.0050771567 0.0043949033 0.0754306) to (2.982162 2.5826301 29.59592) with tilt (-1.4899634 -3.9087476e-11 -3.1785423e-10) triclinic box = (0.0050771567 0.0043949033 0.0754306) to (2.982162 2.5826301 29.59592) with tilt (-1.4899634 -3.9087476e-11 -3.1793369e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434966 estimated absolute RMS force accuracy = 1.8062025e-05 estimated relative force accuracy = 1.2543382e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0072032622 -13.641736 -4386.6152 -4389.7868 1686.2874 793.54578 -0.006079176 -0.017492276 -13.641736 -4386.6152 -4389.7868 1686.2874 793.54578 -0.006079176 -0.017492276 Loop time of 2.004e-06 on 1 procs for 0 steps with 36 atoms 249.5% 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 | | 2.004e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127246 ave 127246 max 127246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127246 Ave neighs/atom = 3534.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050784257 0.0043949033 0.0754306) to (2.9829073 2.5826301 29.59592) with tilt (-1.4899634 -3.9087476e-11 -3.1793369e-10) triclinic box = (0.0050784257 0.0043960017 0.0754306) to (2.9829073 2.5832756 29.59592) with tilt (-1.4899634 -3.9087476e-11 -3.1793369e-10) triclinic box = (0.0050784257 0.0043960017 0.075449453) to (2.9829073 2.5832756 29.603318) with tilt (-1.4899634 -3.9087476e-11 -3.1793369e-10) triclinic box = (0.0050784257 0.0043960017 0.075449453) to (2.9829073 2.5832756 29.603318) with tilt (-1.4903358 -3.9087476e-11 -3.1793369e-10) triclinic box = (0.0050784257 0.0043960017 0.075449453) to (2.9829073 2.5832756 29.603318) with tilt (-1.4903358 -3.9097245e-11 -3.1793369e-10) triclinic box = (0.0050784257 0.0043960017 0.075449453) to (2.9829073 2.5832756 29.603318) with tilt (-1.4903358 -3.9097245e-11 -3.1801316e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434712 estimated absolute RMS force accuracy = 1.8064636e-05 estimated relative force accuracy = 1.2545196e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056403055 -13.641724 -6103.3982 -6107.8674 -72.658309 791.86349 0.020501638 -0.02800198 -13.641724 -6103.3982 -6107.8674 -72.658309 791.86349 0.020501638 -0.02800198 Loop time of 1.392e-06 on 1 procs for 0 steps with 36 atoms 287.4% 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 | | 1.392e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050796946 0.0043960017 0.075449453) to (2.9836527 2.5832756 29.603318) with tilt (-1.4903358 -3.9097245e-11 -3.1801316e-10) triclinic box = (0.0050796946 0.0043971002 0.075449453) to (2.9836527 2.5839211 29.603318) with tilt (-1.4903358 -3.9097245e-11 -3.1801316e-10) triclinic box = (0.0050796946 0.0043971002 0.075468306) to (2.9836527 2.5839211 29.610715) with tilt (-1.4903358 -3.9097245e-11 -3.1801316e-10) triclinic box = (0.0050796946 0.0043971002 0.075468306) to (2.9836527 2.5839211 29.610715) with tilt (-1.4907082 -3.9097245e-11 -3.1801316e-10) triclinic box = (0.0050796946 0.0043971002 0.075468306) to (2.9836527 2.5839211 29.610715) with tilt (-1.4907082 -3.9107015e-11 -3.1801316e-10) triclinic box = (0.0050796946 0.0043971002 0.075468306) to (2.9836527 2.5839211 29.610715) with tilt (-1.4907082 -3.9107015e-11 -3.1809262e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434457 estimated absolute RMS force accuracy = 1.8067297e-05 estimated relative force accuracy = 1.2547044e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056207239 -13.641709 -7817.0761 -7820.4715 -1823.0965 793.12955 0.0011102172 -0.0046306603 -13.641709 -7817.0761 -7820.4715 -1823.0965 793.12955 0.0011102172 -0.0046306603 Loop time of 1.232e-06 on 1 procs for 0 steps with 36 atoms 405.8% 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 | | 1.232e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127082 ave 127082 max 127082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127082 Ave neighs/atom = 3530.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050809636 0.0043971002 0.075468306) to (2.984398 2.5839211 29.610715) with tilt (-1.4907082 -3.9107015e-11 -3.1809262e-10) triclinic box = (0.0050809636 0.0043981986 0.075468306) to (2.984398 2.5845666 29.610715) with tilt (-1.4907082 -3.9107015e-11 -3.1809262e-10) triclinic box = (0.0050809636 0.0043981986 0.075487158) to (2.984398 2.5845666 29.618112) with tilt (-1.4907082 -3.9107015e-11 -3.1809262e-10) triclinic box = (0.0050809636 0.0043981986 0.075487158) to (2.984398 2.5845666 29.618112) with tilt (-1.4910806 -3.9107015e-11 -3.1809262e-10) triclinic box = (0.0050809636 0.0043981986 0.075487158) to (2.984398 2.5845666 29.618112) with tilt (-1.4910806 -3.9116784e-11 -3.1809262e-10) triclinic box = (0.0050809636 0.0043981986 0.075487158) to (2.984398 2.5845666 29.618112) with tilt (-1.4910806 -3.9116784e-11 -3.1817209e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434203 estimated absolute RMS force accuracy = 1.8070009e-05 estimated relative force accuracy = 1.2548926e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0056075228 -13.641693 -9525.3233 -9527.4908 -3564.282 791.4488 0.007959256 0.033418093 -13.641693 -9525.3233 -9527.4908 -3564.282 791.4488 0.007959256 0.033418093 Loop time of 1.122e-06 on 1 procs for 0 steps with 36 atoms 267.4% 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 | | 1.122e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126978 ave 126978 max 126978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126978 Ave neighs/atom = 3527.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050822326 0.0043981986 0.075487158) to (2.9851434 2.5845666 29.618112) with tilt (-1.4910806 -3.9116784e-11 -3.1817209e-10) triclinic box = (0.0050822326 0.0043992971 0.075487158) to (2.9851434 2.585212 29.618112) with tilt (-1.4910806 -3.9116784e-11 -3.1817209e-10) triclinic box = (0.0050822326 0.0043992971 0.075506011) to (2.9851434 2.585212 29.625509) with tilt (-1.4910806 -3.9116784e-11 -3.1817209e-10) triclinic box = (0.0050822326 0.0043992971 0.075506011) to (2.9851434 2.585212 29.625509) with tilt (-1.491453 -3.9116784e-11 -3.1817209e-10) triclinic box = (0.0050822326 0.0043992971 0.075506011) to (2.9851434 2.585212 29.625509) with tilt (-1.491453 -3.9126553e-11 -3.1817209e-10) triclinic box = (0.0050822326 0.0043992971 0.075506011) to (2.9851434 2.585212 29.625509) with tilt (-1.491453 -3.9126553e-11 -3.1825155e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433949 estimated absolute RMS force accuracy = 1.807277e-05 estimated relative force accuracy = 1.2550844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055957066 -13.641672 -11227.755 -11232.574 -5306.9448 790.26446 -0.042106793 0.026627759 -13.641672 -11227.755 -11232.574 -5306.9448 790.26446 -0.042106793 0.026627759 Loop time of 1.343e-06 on 1 procs for 0 steps with 36 atoms 297.8% 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 | | 1.343e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126794 ave 126794 max 126794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126794 Ave neighs/atom = 3522.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050835016 0.0043992971 0.075506011) to (2.9858887 2.585212 29.625509) with tilt (-1.491453 -3.9126553e-11 -3.1825155e-10) triclinic box = (0.0050835016 0.0044003955 0.075506011) to (2.9858887 2.5858575 29.625509) with tilt (-1.491453 -3.9126553e-11 -3.1825155e-10) triclinic box = (0.0050835016 0.0044003955 0.075524864) to (2.9858887 2.5858575 29.632906) with tilt (-1.491453 -3.9126553e-11 -3.1825155e-10) triclinic box = (0.0050835016 0.0044003955 0.075524864) to (2.9858887 2.5858575 29.632906) with tilt (-1.4918254 -3.9126553e-11 -3.1825155e-10) triclinic box = (0.0050835016 0.0044003955 0.075524864) to (2.9858887 2.5858575 29.632906) with tilt (-1.4918254 -3.9136323e-11 -3.1825155e-10) triclinic box = (0.0050835016 0.0044003955 0.075524864) to (2.9858887 2.5858575 29.632906) with tilt (-1.4918254 -3.9136323e-11 -3.1833101e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433695 estimated absolute RMS force accuracy = 1.8075583e-05 estimated relative force accuracy = 1.2552798e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.007172457 -13.641638 -12927.95 -12931.319 -7035.6721 793.21159 -0.02610557 -0.02632992 -13.641638 -12927.95 -12931.319 -7035.6721 793.21159 -0.02610557 -0.02632992 Loop time of 1.673e-06 on 1 procs for 0 steps with 36 atoms 298.9% 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 | | 1.673e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126662 ave 126662 max 126662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126662 Ave neighs/atom = 3518.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050847705 0.0044003955 0.075524864) to (2.9866341 2.5858575 29.632906) with tilt (-1.4918254 -3.9136323e-11 -3.1833101e-10) triclinic box = (0.0050847705 0.004401494 0.075524864) to (2.9866341 2.586503 29.632906) with tilt (-1.4918254 -3.9136323e-11 -3.1833101e-10) triclinic box = (0.0050847705 0.004401494 0.075543717) to (2.9866341 2.586503 29.640303) with tilt (-1.4918254 -3.9136323e-11 -3.1833101e-10) triclinic box = (0.0050847705 0.004401494 0.075543717) to (2.9866341 2.586503 29.640303) with tilt (-1.4921978 -3.9136323e-11 -3.1833101e-10) triclinic box = (0.0050847705 0.004401494 0.075543717) to (2.9866341 2.586503 29.640303) with tilt (-1.4921978 -3.9146092e-11 -3.1833101e-10) triclinic box = (0.0050847705 0.004401494 0.075543717) to (2.9866341 2.586503 29.640303) with tilt (-1.4921978 -3.9146092e-11 -3.1841048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433442 estimated absolute RMS force accuracy = 1.8078447e-05 estimated relative force accuracy = 1.2554787e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055724625 -13.641606 -14620.413 -14623.387 -8759.9862 789.90407 -0.016035305 -0.0065707819 -13.641606 -14620.413 -14623.387 -8759.9862 789.90407 -0.016035305 -0.0065707819 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050860395 0.004401494 0.075543717) to (2.9873794 2.586503 29.640303) with tilt (-1.4921978 -3.9146092e-11 -3.1841048e-10) triclinic box = (0.0050860395 0.0044025924 0.075543717) to (2.9873794 2.5871485 29.640303) with tilt (-1.4921978 -3.9146092e-11 -3.1841048e-10) triclinic box = (0.0050860395 0.0044025924 0.07556257) to (2.9873794 2.5871485 29.6477) with tilt (-1.4921978 -3.9146092e-11 -3.1841048e-10) triclinic box = (0.0050860395 0.0044025924 0.07556257) to (2.9873794 2.5871485 29.6477) with tilt (-1.4925702 -3.9146092e-11 -3.1841048e-10) triclinic box = (0.0050860395 0.0044025924 0.07556257) to (2.9873794 2.5871485 29.6477) with tilt (-1.4925702 -3.9155862e-11 -3.1841048e-10) triclinic box = (0.0050860395 0.0044025924 0.07556257) to (2.9873794 2.5871485 29.6477) with tilt (-1.4925702 -3.9155862e-11 -3.1848994e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433188 estimated absolute RMS force accuracy = 1.8081363e-05 estimated relative force accuracy = 1.2556812e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055602922 -13.641568 -16306.426 -16310.12 -10482.442 784.96313 -0.027323765 0.025669699 -13.641568 -16306.426 -16310.12 -10482.442 784.96313 -0.027323765 0.025669699 Loop time of 1.102e-06 on 1 procs for 0 steps with 36 atoms 544.5% 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 | | 1.102e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126410 ave 126410 max 126410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126410 Ave neighs/atom = 3511.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050873085 0.0044025924 0.07556257) to (2.9881248 2.5871485 29.6477) with tilt (-1.4925702 -3.9155862e-11 -3.1848994e-10) triclinic box = (0.0050873085 0.0044036909 0.07556257) to (2.9881248 2.587794 29.6477) with tilt (-1.4925702 -3.9155862e-11 -3.1848994e-10) triclinic box = (0.0050873085 0.0044036909 0.075581423) to (2.9881248 2.587794 29.655097) with tilt (-1.4925702 -3.9155862e-11 -3.1848994e-10) triclinic box = (0.0050873085 0.0044036909 0.075581423) to (2.9881248 2.587794 29.655097) with tilt (-1.4929426 -3.9155862e-11 -3.1848994e-10) triclinic box = (0.0050873085 0.0044036909 0.075581423) to (2.9881248 2.587794 29.655097) with tilt (-1.4929426 -3.9165631e-11 -3.1848994e-10) triclinic box = (0.0050873085 0.0044036909 0.075581423) to (2.9881248 2.587794 29.655097) with tilt (-1.4929426 -3.9165631e-11 -3.185694e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432934 estimated absolute RMS force accuracy = 1.8084332e-05 estimated relative force accuracy = 1.2558873e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005567976 -13.641522 -17983.785 -17987.374 -12197.804 784.94028 -0.038781322 -0.052541662 -13.641522 -17983.785 -17987.374 -12197.804 784.94028 -0.038781322 -0.052541662 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050885774 0.0044036909 0.075581423) to (2.9888702 2.587794 29.655097) with tilt (-1.4929426 -3.9165631e-11 -3.185694e-10) triclinic box = (0.0050885774 0.0044047893 0.075581423) to (2.9888702 2.5884395 29.655097) with tilt (-1.4929426 -3.9165631e-11 -3.185694e-10) triclinic box = (0.0050885774 0.0044047893 0.075600276) to (2.9888702 2.5884395 29.662495) with tilt (-1.4929426 -3.9165631e-11 -3.185694e-10) triclinic box = (0.0050885774 0.0044047893 0.075600276) to (2.9888702 2.5884395 29.662495) with tilt (-1.493315 -3.9165631e-11 -3.185694e-10) triclinic box = (0.0050885774 0.0044047893 0.075600276) to (2.9888702 2.5884395 29.662495) with tilt (-1.493315 -3.9175401e-11 -3.185694e-10) triclinic box = (0.0050885774 0.0044047893 0.075600276) to (2.9888702 2.5884395 29.662495) with tilt (-1.493315 -3.9175401e-11 -3.1864887e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843268 estimated absolute RMS force accuracy = 1.8087353e-05 estimated relative force accuracy = 1.2560971e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055425589 -13.641469 -19655.604 -19658.753 -13906.938 783.7991 0.0012282646 0.076625701 -13.641469 -19655.604 -19658.753 -13906.938 783.7991 0.0012282646 0.076625701 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 341.3% 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 | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050898464 0.0044047893 0.075600276) to (2.9896155 2.5884395 29.662495) with tilt (-1.493315 -3.9175401e-11 -3.1864887e-10) triclinic box = (0.0050898464 0.0044058878 0.075600276) to (2.9896155 2.589085 29.662495) with tilt (-1.493315 -3.9175401e-11 -3.1864887e-10) triclinic box = (0.0050898464 0.0044058878 0.075619129) to (2.9896155 2.589085 29.669892) with tilt (-1.493315 -3.9175401e-11 -3.1864887e-10) triclinic box = (0.0050898464 0.0044058878 0.075619129) to (2.9896155 2.589085 29.669892) with tilt (-1.4936874 -3.9175401e-11 -3.1864887e-10) triclinic box = (0.0050898464 0.0044058878 0.075619129) to (2.9896155 2.589085 29.669892) with tilt (-1.4936874 -3.918517e-11 -3.1864887e-10) triclinic box = (0.0050898464 0.0044058878 0.075619129) to (2.9896155 2.589085 29.669892) with tilt (-1.4936874 -3.918517e-11 -3.1872833e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432427 estimated absolute RMS force accuracy = 1.8090427e-05 estimated relative force accuracy = 1.2563106e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055358865 -13.641415 -21324.158 -21325.54 -15614.771 782.87398 -0.0050004775 0.02345033 -13.641415 -21324.158 -21325.54 -15614.771 782.87398 -0.0050004775 0.02345033 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126242 ave 126242 max 126242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126242 Ave neighs/atom = 3506.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050911154 0.0044058878 0.075619129) to (2.9903609 2.589085 29.669892) with tilt (-1.4936874 -3.918517e-11 -3.1872833e-10) triclinic box = (0.0050911154 0.0044069862 0.075619129) to (2.9903609 2.5897305 29.669892) with tilt (-1.4936874 -3.918517e-11 -3.1872833e-10) triclinic box = (0.0050911154 0.0044069862 0.075637982) to (2.9903609 2.5897305 29.677289) with tilt (-1.4936874 -3.918517e-11 -3.1872833e-10) triclinic box = (0.0050911154 0.0044069862 0.075637982) to (2.9903609 2.5897305 29.677289) with tilt (-1.4940598 -3.918517e-11 -3.1872833e-10) triclinic box = (0.0050911154 0.0044069862 0.075637982) to (2.9903609 2.5897305 29.677289) with tilt (-1.4940598 -3.9194939e-11 -3.1872833e-10) triclinic box = (0.0050911154 0.0044069862 0.075637982) to (2.9903609 2.5897305 29.677289) with tilt (-1.4940598 -3.9194939e-11 -3.1880779e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432173 estimated absolute RMS force accuracy = 1.8093555e-05 estimated relative force accuracy = 1.2565279e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0055226266 -13.641359 -22983.869 -22988.015 -17316.51 781.19401 0.018737657 0.0075500063 -13.641359 -22983.869 -22988.015 -17316.51 781.19401 0.018737657 0.0075500063 Loop time of 8.22e-07 on 1 procs for 0 steps with 36 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126122 ave 126122 max 126122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126122 Ave neighs/atom = 3503.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050923844 0.0044069862 0.075637982) to (2.9911062 2.5897305 29.677289) with tilt (-1.4940598 -3.9194939e-11 -3.1880779e-10) triclinic box = (0.0050923844 0.0044080847 0.075637982) to (2.9911062 2.590376 29.677289) with tilt (-1.4940598 -3.9194939e-11 -3.1880779e-10) triclinic box = (0.0050923844 0.0044080847 0.075656835) to (2.9911062 2.590376 29.684686) with tilt (-1.4940598 -3.9194939e-11 -3.1880779e-10) triclinic box = (0.0050923844 0.0044080847 0.075656835) to (2.9911062 2.590376 29.684686) with tilt (-1.4944322 -3.9194939e-11 -3.1880779e-10) triclinic box = (0.0050923844 0.0044080847 0.075656835) to (2.9911062 2.590376 29.684686) with tilt (-1.4944322 -3.9204709e-11 -3.1880779e-10) triclinic box = (0.0050923844 0.0044080847 0.075656835) to (2.9911062 2.590376 29.684686) with tilt (-1.4944322 -3.9204709e-11 -3.1888726e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843192 estimated absolute RMS force accuracy = 1.8096737e-05 estimated relative force accuracy = 1.2567488e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0070891499 -13.641293 -24639.635 -24642.654 -19010.474 781.20166 0.013507927 -0.0041813861 -13.641293 -24639.635 -24642.654 -19010.474 781.20166 0.013507927 -0.0041813861 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050936533 0.0044080847 0.075656835) to (2.9918516 2.590376 29.684686) with tilt (-1.4944322 -3.9204709e-11 -3.1888726e-10) triclinic box = (0.0050936533 0.0044091831 0.075656835) to (2.9918516 2.5910215 29.684686) with tilt (-1.4944322 -3.9204709e-11 -3.1888726e-10) triclinic box = (0.0050936533 0.0044091831 0.075675688) to (2.9918516 2.5910215 29.692083) with tilt (-1.4944322 -3.9204709e-11 -3.1888726e-10) triclinic box = (0.0050936533 0.0044091831 0.075675688) to (2.9918516 2.5910215 29.692083) with tilt (-1.4948046 -3.9204709e-11 -3.1888726e-10) triclinic box = (0.0050936533 0.0044091831 0.075675688) to (2.9918516 2.5910215 29.692083) with tilt (-1.4948046 -3.9214478e-11 -3.1888726e-10) triclinic box = (0.0050936533 0.0044091831 0.075675688) to (2.9918516 2.5910215 29.692083) with tilt (-1.4948046 -3.9214478e-11 -3.1896672e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431666 estimated absolute RMS force accuracy = 1.8099974e-05 estimated relative force accuracy = 1.2569736e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.007072394 -13.641219 -26289.759 -26292.496 -20696.066 779.16615 -0.0085069381 -0.016191828 -13.641219 -26289.759 -26292.496 -20696.066 779.16615 -0.0085069381 -0.016191828 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126006 ave 126006 max 126006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126006 Ave neighs/atom = 3500.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050949223 0.0044091831 0.075675688) to (2.9925969 2.5910215 29.692083) with tilt (-1.4948046 -3.9214478e-11 -3.1896672e-10) triclinic box = (0.0050949223 0.0044102816 0.075675688) to (2.9925969 2.591667 29.692083) with tilt (-1.4948046 -3.9214478e-11 -3.1896672e-10) triclinic box = (0.0050949223 0.0044102816 0.075694541) to (2.9925969 2.591667 29.69948) with tilt (-1.4948046 -3.9214478e-11 -3.1896672e-10) triclinic box = (0.0050949223 0.0044102816 0.075694541) to (2.9925969 2.591667 29.69948) with tilt (-1.495177 -3.9214478e-11 -3.1896672e-10) triclinic box = (0.0050949223 0.0044102816 0.075694541) to (2.9925969 2.591667 29.69948) with tilt (-1.495177 -3.9224248e-11 -3.1896672e-10) triclinic box = (0.0050949223 0.0044102816 0.075694541) to (2.9925969 2.591667 29.69948) with tilt (-1.495177 -3.9224248e-11 -3.1904618e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431413 estimated absolute RMS force accuracy = 1.8103265e-05 estimated relative force accuracy = 1.2572022e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0054824492 -13.641149 -27933.239 -27936.617 -22378.18 778.25615 0.0045254546 0.016281738 -13.641149 -27933.239 -27936.617 -22378.18 778.25615 0.0045254546 0.016281738 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050961913 0.0044102816 0.075694541) to (2.9933423 2.591667 29.69948) with tilt (-1.495177 -3.9224248e-11 -3.1904618e-10) triclinic box = (0.0050961913 0.00441138 0.075694541) to (2.9933423 2.5923125 29.69948) with tilt (-1.495177 -3.9224248e-11 -3.1904618e-10) triclinic box = (0.0050961913 0.00441138 0.075713394) to (2.9933423 2.5923125 29.706877) with tilt (-1.495177 -3.9224248e-11 -3.1904618e-10) triclinic box = (0.0050961913 0.00441138 0.075713394) to (2.9933423 2.5923125 29.706877) with tilt (-1.4955494 -3.9224248e-11 -3.1904618e-10) triclinic box = (0.0050961913 0.00441138 0.075713394) to (2.9933423 2.5923125 29.706877) with tilt (-1.4955494 -3.9234017e-11 -3.1904618e-10) triclinic box = (0.0050961913 0.00441138 0.075713394) to (2.9933423 2.5923125 29.706877) with tilt (-1.4955494 -3.9234017e-11 -3.1912565e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431159 estimated absolute RMS force accuracy = 1.8106612e-05 estimated relative force accuracy = 1.2574346e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0054884731 -13.641068 -29572.969 -29575.744 -24055.19 777.79456 -0.0020690696 -0.0045689884 -13.641068 -29572.969 -29575.744 -24055.19 777.79456 -0.0020690696 -0.0045689884 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050974602 0.00441138 0.075713394) to (2.9940876 2.5923125 29.706877) with tilt (-1.4955494 -3.9234017e-11 -3.1912565e-10) triclinic box = (0.0050974602 0.0044124785 0.075713394) to (2.9940876 2.592958 29.706877) with tilt (-1.4955494 -3.9234017e-11 -3.1912565e-10) triclinic box = (0.0050974602 0.0044124785 0.075732247) to (2.9940876 2.592958 29.714274) with tilt (-1.4955494 -3.9234017e-11 -3.1912565e-10) triclinic box = (0.0050974602 0.0044124785 0.075732247) to (2.9940876 2.592958 29.714274) with tilt (-1.4959218 -3.9234017e-11 -3.1912565e-10) triclinic box = (0.0050974602 0.0044124785 0.075732247) to (2.9940876 2.592958 29.714274) with tilt (-1.4959218 -3.9243787e-11 -3.1912565e-10) triclinic box = (0.0050974602 0.0044124785 0.075732247) to (2.9940876 2.592958 29.714274) with tilt (-1.4959218 -3.9243787e-11 -3.1920511e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430906 estimated absolute RMS force accuracy = 1.8110015e-05 estimated relative force accuracy = 1.2576709e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0054764314 -13.640974 -31204.901 -31208.425 -25723.28 775.93216 -0.0061791565 0.018768205 -13.640974 -31204.901 -31208.425 -25723.28 775.93216 -0.0061791565 0.018768205 Loop time of 1.253e-06 on 1 procs for 0 steps with 36 atoms 239.4% 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 | | 1.253e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050987292 0.0044124785 0.075732247) to (2.994833 2.592958 29.714274) with tilt (-1.4959218 -3.9243787e-11 -3.1920511e-10) triclinic box = (0.0050987292 0.0044135769 0.075732247) to (2.994833 2.5936035 29.714274) with tilt (-1.4959218 -3.9243787e-11 -3.1920511e-10) triclinic box = (0.0050987292 0.0044135769 0.0757511) to (2.994833 2.5936035 29.721672) with tilt (-1.4959218 -3.9243787e-11 -3.1920511e-10) triclinic box = (0.0050987292 0.0044135769 0.0757511) to (2.994833 2.5936035 29.721672) with tilt (-1.4962941 -3.9243787e-11 -3.1920511e-10) triclinic box = (0.0050987292 0.0044135769 0.0757511) to (2.994833 2.5936035 29.721672) with tilt (-1.4962941 -3.9253556e-11 -3.1920511e-10) triclinic box = (0.0050987292 0.0044135769 0.0757511) to (2.994833 2.5936035 29.721672) with tilt (-1.4962941 -3.9253556e-11 -3.1928458e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430653 estimated absolute RMS force accuracy = 1.8113474e-05 estimated relative force accuracy = 1.2579112e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005457491 -13.640891 -32833.009 -32835.539 -27391.11 775.05769 -0.017902401 0.0053606382 -13.640891 -32833.009 -32835.539 -27391.11 775.05769 -0.017902401 0.0053606382 Loop time of 1.122e-06 on 1 procs for 0 steps with 36 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 | | 1.122e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125758 ave 125758 max 125758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125758 Ave neighs/atom = 3493.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050999982 0.0044135769 0.0757511) to (2.9955783 2.5936035 29.721672) with tilt (-1.4962941 -3.9253556e-11 -3.1928458e-10) triclinic box = (0.0050999982 0.0044146754 0.0757511) to (2.9955783 2.594249 29.721672) with tilt (-1.4962941 -3.9253556e-11 -3.1928458e-10) triclinic box = (0.0050999982 0.0044146754 0.075769952) to (2.9955783 2.594249 29.729069) with tilt (-1.4962941 -3.9253556e-11 -3.1928458e-10) triclinic box = (0.0050999982 0.0044146754 0.075769952) to (2.9955783 2.594249 29.729069) with tilt (-1.4966665 -3.9253556e-11 -3.1928458e-10) triclinic box = (0.0050999982 0.0044146754 0.075769952) to (2.9955783 2.594249 29.729069) with tilt (-1.4966665 -3.9263325e-11 -3.1928458e-10) triclinic box = (0.0050999982 0.0044146754 0.075769952) to (2.9955783 2.594249 29.729069) with tilt (-1.4966665 -3.9263325e-11 -3.1936404e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184304 estimated absolute RMS force accuracy = 1.811699e-05 estimated relative force accuracy = 1.2581554e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.005460381 -13.6408 -34456.786 -34459.841 -29052.017 775.53071 -0.0089586406 -0.04616345 -13.6408 -34456.786 -34459.841 -29052.017 775.53071 -0.0089586406 -0.04616345 Loop time of 9.31e-07 on 1 procs for 0 steps with 36 atoms 322.2% 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 | | 9.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051012672 0.0044146754 0.075769952) to (2.9963237 2.594249 29.729069) with tilt (-1.4966665 -3.9263325e-11 -3.1936404e-10) triclinic box = (0.0051012672 0.0044157738 0.075769952) to (2.9963237 2.5948945 29.729069) with tilt (-1.4966665 -3.9263325e-11 -3.1936404e-10) triclinic box = (0.0051012672 0.0044157738 0.075788805) to (2.9963237 2.5948945 29.736466) with tilt (-1.4966665 -3.9263325e-11 -3.1936404e-10) triclinic box = (0.0051012672 0.0044157738 0.075788805) to (2.9963237 2.5948945 29.736466) with tilt (-1.4970389 -3.9263325e-11 -3.1936404e-10) triclinic box = (0.0051012672 0.0044157738 0.075788805) to (2.9963237 2.5948945 29.736466) with tilt (-1.4970389 -3.9273095e-11 -3.1936404e-10) triclinic box = (0.0051012672 0.0044157738 0.075788805) to (2.9963237 2.5948945 29.736466) with tilt (-1.4970389 -3.9273095e-11 -3.194435e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430147 estimated absolute RMS force accuracy = 1.8120564e-05 estimated relative force accuracy = 1.2584035e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 389 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0070324559 -13.640697 -36075.146 -36079.943 -30706.343 774.67876 -0.021153745 0.052139195 -13.640697 -36075.146 -36079.943 -30706.343 774.67876 -0.021153745 0.052139195 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125506 ave 125506 max 125506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125506 Ave neighs/atom = 3486.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 630.12604496627818662 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0050758877 0.0044157738 0.075788805) to (2.9814166 2.5948945 29.736466) with tilt (-1.4970389 -3.9273095e-11 -3.194435e-10) triclinic box = (0.0050758877 0.0043938048 0.075788805) to (2.9814166 2.5819846 29.736466) with tilt (-1.4970389 -3.9273095e-11 -3.194435e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.4970389 -3.9273095e-11 -3.194435e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9273095e-11 -3.194435e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.194435e-10) triclinic box = (0.0050758877 0.0043938048 0.075411747) to (2.9814166 2.5819846 29.588523) with tilt (-1.489591 -3.9077706e-11 -3.1785423e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843522 estimated absolute RMS force accuracy = 1.8059463e-05 estimated relative force accuracy = 1.2541603e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 389 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337124 -0.049783028 -13.641738 -2665.5622 -2667.5018 3442.6859 794.84448 0.015337124 -0.049783028 391 0 -13.641738 -2580.4506 -2583.0955 3365.277 799.70874 -0.042610199 0.024916982 -13.641738 -2580.4506 -2583.0955 3365.277 799.70874 -0.042610199 0.024916982 Loop time of 0.0857196 on 1 procs for 2 steps with 36 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 = -13.641737576161 -13.6417379496569 -13.6417379496569 Force two-norm initial, final = 0.73316273 0.71374167 Force max component initial, final = 0.48651767 0.47555988 Final line search alpha, max atom move = 8.2140024e-07 3.90625e-07 Iterations, force evaluations = 2 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.075903 | 0.075903 | 0.075903 | 0.0 | 88.55 Bond | 1.6953e-05 | 1.6953e-05 | 1.6953e-05 | 0.0 | 0.02 Kspace | 0.00016381 | 0.00016381 | 0.00016381 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040355 | 0.0040355 | 0.0040355 | 0.0 | 4.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1892e-05 | 1.1892e-05 | 1.1892e-05 | 0.0 | 0.01 Other | | 0.005589 | | | 6.52 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127362 ave 127362 max 127362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127362 Ave neighs/atom = 3537.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 391 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 391 0.0056534909 -13.641738 -2580.4506 -2583.0955 3365.2767 799.70874 -0.042621859 0.024926927 -13.641738 -2580.4506 -2583.0955 3365.2767 799.70874 -0.042621859 0.024926927 431 0.0049637884 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021550936 0.036330787 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021550936 0.036330787 Loop time of 0.3085 on 1 procs for 40 steps with 36 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 = -13.6417379499092 -13.6417374688072 -13.6417378769314 Force two-norm initial, final = 0.0099842295 0.0091664542 Force max component initial, final = 0.0056534909 0.0049637884 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28953 | 0.28953 | 0.28953 | 0.0 | 93.85 Bond | 7.2392e-05 | 7.2392e-05 | 7.2392e-05 | 0.0 | 0.02 Kspace | 0.00064834 | 0.00064834 | 0.00064834 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016936 | 0.016936 | 0.016936 | 0.0 | 5.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00131 | | | 0.42 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (0.0050791703 0.0044187698 0.075042833) to (2.9664809 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.075042833) to (2.9664809 2.5690498 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440322 estimated absolute RMS force accuracy = 1.8018408e-05 estimated relative force accuracy = 1.2513092e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0062849113 -13.640741 33029.094 33024.401 39770.988 817.05956 0.049922679 -0.0022744221 -13.640741 33029.094 33024.401 39770.988 817.05956 0.049922679 -0.0022744221 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050804465 0.0043966759 0.074667619) to (2.9672262 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074667619) to (2.9672262 2.5696953 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440067 estimated absolute RMS force accuracy = 1.8020072e-05 estimated relative force accuracy = 1.2514247e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0059697841 -13.640832 31195.756 31192.124 37894.035 817.91957 0.046702266 -0.017385889 -13.640832 31195.756 31192.124 37894.035 817.91957 0.046702266 -0.017385889 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130158 ave 130158 max 130158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130158 Ave neighs/atom = 3615.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050817227 0.0043977806 0.074686379) to (2.9679716 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.074686379) to (2.9679716 2.5703408 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439811 estimated absolute RMS force accuracy = 1.8021777e-05 estimated relative force accuracy = 1.2515431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0056671109 -13.640931 29365.369 29362.521 36021.065 818.38121 0.040197167 0.0018392722 -13.640931 29365.369 29362.521 36021.065 818.38121 0.040197167 0.0018392722 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 318.5% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129958 ave 129958 max 129958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129958 Ave neighs/atom = 3609.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050829989 0.0043988853 0.07470514) to (2.9687169 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.07470514) to (2.9687169 2.5709863 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439556 estimated absolute RMS force accuracy = 1.8023524e-05 estimated relative force accuracy = 1.2516645e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0053688995 -13.641024 27542.065 27539.516 34156.314 814.25314 0.0016255213 0.002744426 -13.641024 27542.065 27539.516 34156.314 814.25314 0.0016255213 0.002744426 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 224.2% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005084275 0.00439999 0.074723901) to (2.9694623 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074723901) to (2.9694623 2.5716318 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439301 estimated absolute RMS force accuracy = 1.8025313e-05 estimated relative force accuracy = 1.2517887e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0050621767 -13.641105 25728.277 25723.573 32300.754 813.97733 -0.043213867 -0.01763459 -13.641105 25728.277 25723.573 32300.754 813.97733 -0.043213867 -0.01763459 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129526 ave 129526 max 129526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129526 Ave neighs/atom = 3597.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050855512 0.0044010947 0.074742661) to (2.9702076 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074742661) to (2.9702076 2.5722773 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439045 estimated absolute RMS force accuracy = 1.8027145e-05 estimated relative force accuracy = 1.2519159e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049697343 -13.641183 23916.381 23913.571 30451.909 814.87802 -0.015083916 -0.00080866849 -13.641183 23916.381 23913.571 30451.909 814.87802 -0.015083916 -0.00080866849 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 114.8% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129256 ave 129256 max 129256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129256 Ave neighs/atom = 3590.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050868274 0.0044021994 0.074761422) to (2.9709529 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074761422) to (2.9709529 2.5729227 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843879 estimated absolute RMS force accuracy = 1.802902e-05 estimated relative force accuracy = 1.2520462e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049698777 -13.641258 22109.568 22107.043 28604.688 813.53437 -0.044781234 -0.023212232 -13.641258 22109.568 22107.043 28604.688 813.53437 -0.044781234 -0.023212232 Loop time of 7.12e-07 on 1 procs for 0 steps with 36 atoms 280.9% 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 | | 7.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128848 ave 128848 max 128848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128848 Ave neighs/atom = 3579.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050881035 0.0044033041 0.074780183) to (2.9716983 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074780183) to (2.9716983 2.5735682 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438535 estimated absolute RMS force accuracy = 1.8030939e-05 estimated relative force accuracy = 1.2521794e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0041506589 -13.641334 20310.18 20305.908 26762.328 810.46092 -0.01332911 0.0075113587 -13.641334 20310.18 20305.908 26762.328 810.46092 -0.01332911 0.0075113587 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 140.6% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128610 ave 128610 max 128610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128610 Ave neighs/atom = 3572.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050893797 0.0044044088 0.074798944) to (2.9724436 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074798944) to (2.9724436 2.5742137 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843828 estimated absolute RMS force accuracy = 1.8032901e-05 estimated relative force accuracy = 1.2523157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.00384616 -13.641385 18518.081 18515.502 24930.3 810.17081 0.040692314 0.029424473 -13.641385 18518.081 18515.502 24930.3 810.17081 0.040692314 0.029424473 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050906559 0.0044055135 0.074817704) to (2.973189 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074817704) to (2.973189 2.5748592 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438025 estimated absolute RMS force accuracy = 1.8034907e-05 estimated relative force accuracy = 1.252455e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038202769 -13.641444 16728.934 16725.546 23101.635 811.57865 0.068450483 -0.020137677 -13.641444 16728.934 16725.546 23101.635 811.57865 0.068450483 -0.020137677 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050919321 0.0044066182 0.074836465) to (2.9739343 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074836465) to (2.9739343 2.5755047 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843777 estimated absolute RMS force accuracy = 1.8036959e-05 estimated relative force accuracy = 1.2525974e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049722854 -13.641506 14944.205 14940.662 21273.503 808.54134 0.023562604 -0.034987474 -13.641506 14944.205 14940.662 21273.503 808.54134 0.023562604 -0.034987474 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128110 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 3558.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050932082 0.0044077229 0.074855226) to (2.9746797 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074855226) to (2.9746797 2.5761502 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437515 estimated absolute RMS force accuracy = 1.8039055e-05 estimated relative force accuracy = 1.252743e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049715424 -13.641547 13166.738 13164.264 19457.148 807.15683 -0.029719433 0.00051166275 -13.641547 13166.738 13164.264 19457.148 807.15683 -0.029719433 0.00051166275 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 197.6% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050944844 0.0044088276 0.074873986) to (2.975425 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074873986) to (2.975425 2.5767957 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437261 estimated absolute RMS force accuracy = 1.8041196e-05 estimated relative force accuracy = 1.2528917e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038170155 -13.641588 11394.792 11391.069 17645.26 808.61258 0.0060121595 -0.034663299 -13.641588 11394.792 11391.069 17645.26 808.61258 0.0060121595 -0.034663299 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 146.8% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050957606 0.0044099323 0.074892747) to (2.9761704 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074892747) to (2.9761704 2.5774412 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437006 estimated absolute RMS force accuracy = 1.8043383e-05 estimated relative force accuracy = 1.2530436e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049699424 -13.641633 9626.4318 9623.4681 15838.517 805.91973 -0.014100517 0.0089342018 -13.641633 9626.4318 9623.4681 15838.517 805.91973 -0.014100517 0.0089342018 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050970368 0.0044110369 0.074911508) to (2.9769157 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074911508) to (2.9769157 2.5780867 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436751 estimated absolute RMS force accuracy = 1.8045616e-05 estimated relative force accuracy = 1.2531987e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038174714 -13.64166 7867.0509 7863.6759 14042.791 804.29103 -0.061184755 0.0091799819 -13.64166 7867.0509 7863.6759 14042.791 804.29103 -0.061184755 0.0091799819 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050983129 0.0044121416 0.074930269) to (2.9776611 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074930269) to (2.9776611 2.5787322 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436497 estimated absolute RMS force accuracy = 1.8047896e-05 estimated relative force accuracy = 1.253357e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049599931 -13.641683 6112.5902 6109.8279 12249.614 803.60966 0.024674683 -0.024141891 -13.641683 6112.5902 6109.8279 12249.614 803.60966 0.024674683 -0.024141891 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127822 ave 127822 max 127822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127822 Ave neighs/atom = 3550.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050995891 0.0044132463 0.074949029) to (2.9784064 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.074949029) to (2.9784064 2.5793776 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436242 estimated absolute RMS force accuracy = 1.8050222e-05 estimated relative force accuracy = 1.2535186e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049635396 -13.641704 4364.1658 4359.513 10461.778 803.74643 0.020990672 -0.017450553 -13.641704 4364.1658 4359.513 10461.778 803.74643 0.020990672 -0.017450553 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051008653 0.004414351 0.07496779) to (2.9791518 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.07496779) to (2.9791518 2.5800231 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435988 estimated absolute RMS force accuracy = 1.8052596e-05 estimated relative force accuracy = 1.2536834e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049648245 -13.641723 2618.0631 2614.9759 8677.2582 802.50687 -0.043545786 -0.017808826 -13.641723 2618.0631 2614.9759 8677.2582 802.50687 -0.043545786 -0.017808826 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 atoms 158.2% 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 | | 6.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 3546.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051021415 0.0044154557 0.074986551) to (2.9798971 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.074986551) to (2.9798971 2.5806686 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435733 estimated absolute RMS force accuracy = 1.8055018e-05 estimated relative force accuracy = 1.2538516e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049622379 -13.64173 879.8431 877.13906 6901.0038 799.68431 -0.0095776669 0.022078877 -13.64173 879.8431 877.13906 6901.0038 799.68431 -0.0095776669 0.022078877 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127554 ave 127554 max 127554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127554 Ave neighs/atom = 3543.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051034176 0.0044165604 0.075005311) to (2.9806425 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075005311) to (2.9806425 2.5813141 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435479 estimated absolute RMS force accuracy = 1.8057487e-05 estimated relative force accuracy = 1.2540231e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038111506 -13.641738 -851.61138 -856.55109 5128.6461 800.56564 -0.01278453 0.0064195205 -13.641738 -851.61138 -856.55109 5128.6461 800.56564 -0.01278453 0.0064195205 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127484 ave 127484 max 127484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127484 Ave neighs/atom = 3541.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051046938 0.0044176651 0.075024072) to (2.9813878 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075024072) to (2.9813878 2.5819596 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049637879 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021550806 0.036330785 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021550806 0.036330785 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00510597 0.0044187698 0.075042833) to (2.9821332 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075042833) to (2.9821332 2.5826051 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843497 estimated absolute RMS force accuracy = 1.8062573e-05 estimated relative force accuracy = 1.2543763e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038150192 -13.641736 -4302.9976 -4305.5317 1609.3279 798.66418 -0.017591491 0.011301764 -13.641736 -4302.9976 -4305.5317 1609.3279 798.66418 -0.017591491 0.011301764 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127250 ave 127250 max 127250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127250 Ave neighs/atom = 3534.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051072461 0.0044198745 0.075061594) to (2.9828785 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075061594) to (2.9828785 2.5832506 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434716 estimated absolute RMS force accuracy = 1.8065189e-05 estimated relative force accuracy = 1.254558e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038095147 -13.641725 -6019.3421 -6023.4707 -149.82026 796.88598 -0.028867705 0.022314075 -13.641725 -6019.3421 -6023.4707 -149.82026 796.88598 -0.028867705 0.022314075 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 129.5% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051085223 0.0044209792 0.075080354) to (2.9836238 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075080354) to (2.9836238 2.5838961 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434462 estimated absolute RMS force accuracy = 1.8067856e-05 estimated relative force accuracy = 1.2547431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038133713 -13.64171 -7732.7568 -7736.5564 -1900.1642 797.9862 -0.003112902 -0.016770922 -13.64171 -7732.7568 -7736.5564 -1900.1642 797.9862 -0.003112902 -0.016770922 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127090 ave 127090 max 127090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127090 Ave neighs/atom = 3530.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051097985 0.0044220839 0.075099115) to (2.9843692 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075099115) to (2.9843692 2.5845416 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434208 estimated absolute RMS force accuracy = 1.8070572e-05 estimated relative force accuracy = 1.2549318e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049650233 -13.641693 -9441.2426 -9443.2682 -3641.8136 796.6544 0.018491355 -0.0052513751 -13.641693 -9441.2426 -9443.2682 -3641.8136 796.6544 0.018491355 -0.0052513751 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126978 ave 126978 max 126978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126978 Ave neighs/atom = 3527.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051110747 0.0044231886 0.075117876) to (2.9851145 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075117876) to (2.9851145 2.5851871 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433954 estimated absolute RMS force accuracy = 1.8073339e-05 estimated relative force accuracy = 1.2551239e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049662829 -13.641674 -11144.647 -11149.235 -5384.5374 795.24347 0.020796874 0.01988813 -13.641674 -11144.647 -11149.235 -5384.5374 795.24347 0.020796874 0.01988813 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126790 ave 126790 max 126790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126790 Ave neighs/atom = 3521.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051123508 0.0044242933 0.075136636) to (2.9858599 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075136636) to (2.9858599 2.5858325 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184337 estimated absolute RMS force accuracy = 1.8076157e-05 estimated relative force accuracy = 1.2553196e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049608941 -13.641638 -12844.308 -12847.45 -7113.0154 798.15457 -0.026975943 -0.011313212 -13.641638 -12844.308 -12847.45 -7113.0154 798.15457 -0.026975943 -0.011313212 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126674 ave 126674 max 126674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126674 Ave neighs/atom = 3518.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005113627 0.0044253979 0.075155397) to (2.9866052 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075155397) to (2.9866052 2.586478 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433446 estimated absolute RMS force accuracy = 1.8079027e-05 estimated relative force accuracy = 1.2555189e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049679767 -13.641608 -14536.612 -14540.273 -8837.6252 795.14561 -0.0054255323 0.0093646595 -13.641608 -14536.612 -14540.273 -8837.6252 795.14561 -0.0054255323 0.0093646595 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051149032 0.0044265026 0.075174158) to (2.9873506 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075174158) to (2.9873506 2.5871235 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433192 estimated absolute RMS force accuracy = 1.8081948e-05 estimated relative force accuracy = 1.2557218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049684561 -13.64157 -16223.304 -16226.876 -10560.32 789.95682 -0.0098909529 -0.019012627 -13.64157 -16223.304 -16226.876 -10560.32 789.95682 -0.0098909529 -0.019012627 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126418 ave 126418 max 126418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126418 Ave neighs/atom = 3511.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051161794 0.0044276073 0.075192918) to (2.9880959 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075192918) to (2.9880959 2.587769 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432939 estimated absolute RMS force accuracy = 1.8084922e-05 estimated relative force accuracy = 1.2559283e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049622773 -13.641522 -17900.546 -17903.707 -12275.66 789.77249 -0.024910561 0.02546036 -13.641522 -17900.546 -17903.707 -12275.66 789.77249 -0.024910561 0.02546036 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051174555 0.004428712 0.075211679) to (2.9888413 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.075211679) to (2.9888413 2.5884145 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432685 estimated absolute RMS force accuracy = 1.8087949e-05 estimated relative force accuracy = 1.2561385e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049672156 -13.641471 -19572.758 -19575.854 -13984.593 789.10662 0.019835051 0.021592166 -13.641471 -19572.758 -19575.854 -13984.593 789.10662 0.019835051 0.021592166 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051187317 0.0044298167 0.07523044) to (2.9895866 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.07523044) to (2.9895866 2.58906 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432431 estimated absolute RMS force accuracy = 1.8091029e-05 estimated relative force accuracy = 1.2563524e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038139297 -13.641418 -21241.239 -21242.652 -15692.711 787.9731 -0.0027090514 -0.013236286 -13.641418 -21241.239 -21242.652 -15692.711 787.9731 -0.0027090514 -0.013236286 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126240 ave 126240 max 126240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126240 Ave neighs/atom = 3506.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051200079 0.0044309214 0.075249201) to (2.990332 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075249201) to (2.990332 2.5897055 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432178 estimated absolute RMS force accuracy = 1.8094162e-05 estimated relative force accuracy = 1.25657e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049673186 -13.641361 -22900.989 -22905.34 -17394.656 786.20474 0.034004043 -0.07739259 -13.641361 -22900.989 -22905.34 -17394.656 786.20474 0.034004043 -0.07739259 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126114 ave 126114 max 126114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126114 Ave neighs/atom = 3503.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051212841 0.0044320261 0.075267961) to (2.9910773 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075267961) to (2.9910773 2.590351 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431924 estimated absolute RMS force accuracy = 1.809735e-05 estimated relative force accuracy = 1.2567914e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0038124919 -13.641293 -24556.59 -24559.528 -19088.257 786.27976 0.021578281 -0.031992348 -13.641293 -24556.59 -24559.528 -19088.257 786.27976 0.021578281 -0.031992348 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051225602 0.0044331308 0.075286722) to (2.9918227 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075286722) to (2.9918227 2.5909965 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431671 estimated absolute RMS force accuracy = 1.8100592e-05 estimated relative force accuracy = 1.2570166e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049686407 -13.64122 -26206.715 -26209.444 -20774.504 784.45099 0.04035789 0.0483598 -13.64122 -26206.715 -26209.444 -20774.504 784.45099 0.04035789 0.0483598 Loop time of 6.32e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051238364 0.0044342355 0.075305483) to (2.992568 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075305483) to (2.992568 2.591642 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431417 estimated absolute RMS force accuracy = 1.810389e-05 estimated relative force accuracy = 1.2572456e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049712561 -13.64115 -27850.605 -27853.428 -22456.533 783.30599 0.034310388 -0.057966864 -13.64115 -27850.605 -27853.428 -22456.533 783.30599 0.034310388 -0.057966864 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051251126 0.0044353402 0.075324243) to (2.9933134 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075324243) to (2.9933134 2.5922874 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431164 estimated absolute RMS force accuracy = 1.8107243e-05 estimated relative force accuracy = 1.2574784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049668374 -13.64107 -29490.317 -29493.428 -24133.444 782.82351 -0.027379554 -0.053996527 -13.64107 -29490.317 -29493.428 -24133.444 782.82351 -0.027379554 -0.053996527 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051263888 0.0044364449 0.075343004) to (2.9940587 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075343004) to (2.9940587 2.5929329 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430911 estimated absolute RMS force accuracy = 1.8110651e-05 estimated relative force accuracy = 1.2577151e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049677574 -13.640977 -31122.898 -31126.16 -25801.643 781.109 0.024345219 0.029576453 -13.640977 -31122.898 -31126.16 -25801.643 781.109 0.024345219 0.029576453 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051276649 0.0044375496 0.075361765) to (2.9948041 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075361765) to (2.9948041 2.5935784 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430658 estimated absolute RMS force accuracy = 1.8114117e-05 estimated relative force accuracy = 1.2579558e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0049705388 -13.640894 -32750.605 -32753.339 -27469.887 779.89028 -0.036915258 -0.00078765475 -13.640894 -32750.605 -32753.339 -27469.887 779.89028 -0.036915258 -0.00078765475 Loop time of 6.1e-07 on 1 procs for 0 steps with 36 atoms 327.9% 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 | | 6.1e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125758 ave 125758 max 125758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125758 Ave neighs/atom = 3493.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051289411 0.0044386543 0.075380526) to (2.9955494 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075380526) to (2.9955494 2.5942239 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430404 estimated absolute RMS force accuracy = 1.8117639e-05 estimated relative force accuracy = 1.2582004e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0051411581 -13.640801 -34374.543 -34377.476 -29130.245 780.38576 -0.027660405 -0.022580998 -13.640801 -34374.543 -34377.476 -29130.245 780.38576 -0.027660405 -0.022580998 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 110.9% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125626 ave 125626 max 125626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125626 Ave neighs/atom = 3489.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051302173 0.0044397589 0.075399286) to (2.9962947 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075399286) to (2.9962947 2.5948694 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430151 estimated absolute RMS force accuracy = 1.8121218e-05 estimated relative force accuracy = 1.258449e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 431 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0054223975 -13.640698 -35992.933 -35997.277 -30784.95 779.3952 -0.023527801 0.029222508 -13.640698 -35992.933 -35997.277 -30784.95 779.3952 -0.023527801 0.029222508 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125514 ave 125514 max 125514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125514 Ave neighs/atom = 3486.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 599.46161150676027773 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0051046938 0.0044408636 0.075418047) to (2.9813878 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075418047) to (2.9813878 2.5819596 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 431 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021551059 0.036330802 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021551059 0.036330802 432 0 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021551052 0.036330801 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.0021551052 0.036330801 Loop time of 0.0540882 on 1 procs for 1 steps with 36 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 = -13.6417378775519 -13.6417378775519 -13.6417378775519 Force two-norm initial, final = 0.71386208 0.71386208 Force max component initial, final = 0.47566725 0.47566725 Final line search alpha, max atom move = 8.2121483e-07 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047621 | 0.047621 | 0.047621 | 0.0 | 88.04 Bond | 1.1422e-05 | 1.1422e-05 | 1.1422e-05 | 0.0 | 0.02 Kspace | 0.00011455 | 0.00011455 | 0.00011455 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027912 | 0.0027912 | 0.0027912 | 0.0 | 5.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2453e-05 | 1.2453e-05 | 1.2453e-05 | 0.0 | 0.02 Other | | 0.003537 | | | 6.54 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 432 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0049637888 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.002155113 0.036330797 -13.641738 -2580.8797 -2583.4574 3365.9523 799.68949 -0.002155113 0.036330797 474 0.00395126 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849303 0.0033293836 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849303 0.0033293836 Loop time of 0.252676 on 1 procs for 42 steps with 36 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 = -13.641737877345 -13.6417378096785 -13.6417380441555 Force two-norm initial, final = 0.0093422598 0.0098092795 Force max component initial, final = 0.0049637888 0.00395126 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23657 | 0.23657 | 0.23657 | 0.0 | 93.63 Bond | 6.2211e-05 | 6.2211e-05 | 6.2211e-05 | 0.0 | 0.02 Kspace | 0.00056864 | 0.00056864 | 0.00056864 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014282 | 0.014282 | 0.014282 | 0.0 | 5.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001192 | | | 0.47 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (0.0050791703 0.0044187698 0.075042833) to (2.9664809 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.075042833) to (2.9664809 2.5690498 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9922126e-10) triclinic box = (0.0050791703 0.0043966759 0.074667619) to (2.9664809 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440322 estimated absolute RMS force accuracy = 1.8018408e-05 estimated relative force accuracy = 1.2513092e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0062640094 -13.640741 33028.766 33024.082 39771.685 817.11467 0.0457805 -0.0088211439 -13.640741 33028.766 33024.082 39771.685 817.11467 0.0457805 -0.0088211439 Loop time of 1.243e-06 on 1 procs for 0 steps with 36 atoms 160.9% 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 | | 1.243e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130258 ave 130258 max 130258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130258 Ave neighs/atom = 3618.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050804465 0.0043966759 0.074667619) to (2.9672262 2.5690498 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074667619) to (2.9672262 2.5696953 29.440948) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4821233 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6453614e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9722515e-10) triclinic box = (0.0050804465 0.0043977806 0.074686379) to (2.9672262 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440067 estimated absolute RMS force accuracy = 1.8020072e-05 estimated relative force accuracy = 1.2514247e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0059497894 -13.640832 31195.31 31191.723 37894.466 817.92449 -0.042978543 0.0073136387 -13.640832 31195.31 31191.723 37894.466 817.92449 -0.042978543 0.0073136387 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130158 ave 130158 max 130158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130158 Ave neighs/atom = 3615.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050817227 0.0043977806 0.074686379) to (2.9679716 2.5696953 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.074686379) to (2.9679716 2.5703408 29.448345) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4824957 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6467799e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9732496e-10) triclinic box = (0.0050817227 0.0043988853 0.07470514) to (2.9679716 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439811 estimated absolute RMS force accuracy = 1.8021777e-05 estimated relative force accuracy = 1.2515431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0056492859 -13.64093 29365.096 29362.203 36021.624 818.42088 0.002425032 -0.0029603274 -13.64093 29365.096 29362.203 36021.624 818.42088 0.002425032 -0.0029603274 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129958 ave 129958 max 129958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129958 Ave neighs/atom = 3609.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050829989 0.0043988853 0.07470514) to (2.9687169 2.5703408 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.07470514) to (2.9687169 2.5709863 29.455742) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4828681 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6481983e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9742476e-10) triclinic box = (0.0050829989 0.00439999 0.074723901) to (2.9687169 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439556 estimated absolute RMS force accuracy = 1.8023524e-05 estimated relative force accuracy = 1.2516645e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0053490474 -13.641024 27541.777 27539.145 34156.833 814.31639 -0.00099353012 0.0026048801 -13.641024 27541.777 27539.145 34156.833 814.31639 -0.00099353012 0.0026048801 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129786 ave 129786 max 129786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129786 Ave neighs/atom = 3605.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005084275 0.00439999 0.074723901) to (2.9694623 2.5709863 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074723901) to (2.9694623 2.5716318 29.463139) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4832405 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6496167e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9752457e-10) triclinic box = (0.005084275 0.0044010947 0.074742661) to (2.9694623 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439301 estimated absolute RMS force accuracy = 1.8025313e-05 estimated relative force accuracy = 1.2517887e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0050425208 -13.641105 25727.994 25723.078 32301.265 814.01596 0.0031275795 0.039814312 -13.641105 25727.994 25723.078 32301.265 814.01596 0.0031275795 0.039814312 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129526 ave 129526 max 129526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129526 Ave neighs/atom = 3597.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050855512 0.0044010947 0.074742661) to (2.9702076 2.5716318 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074742661) to (2.9702076 2.5722773 29.470537) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4836129 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6510352e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9762438e-10) triclinic box = (0.0050855512 0.0044021994 0.074761422) to (2.9702076 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439045 estimated absolute RMS force accuracy = 1.8027145e-05 estimated relative force accuracy = 1.2519159e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0047402988 -13.641183 23915.955 23913.204 30452.43 814.90083 -0.011749488 -0.017709488 -13.641183 23915.955 23913.204 30452.43 814.90083 -0.011749488 -0.017709488 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129256 ave 129256 max 129256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129256 Ave neighs/atom = 3590.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050868274 0.0044021994 0.074761422) to (2.9709529 2.5722773 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074761422) to (2.9709529 2.5729227 29.477934) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4839853 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.6524536e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9772418e-10) triclinic box = (0.0050868274 0.0044033041 0.074780183) to (2.9709529 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843879 estimated absolute RMS force accuracy = 1.802902e-05 estimated relative force accuracy = 1.2520462e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0044411278 -13.641258 22109.197 22106.646 28605.244 813.47998 0.012290667 0.054722377 -13.641258 22109.197 22106.646 28605.244 813.47998 0.012290667 0.054722377 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128848 ave 128848 max 128848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128848 Ave neighs/atom = 3579.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050881035 0.0044033041 0.074780183) to (2.9716983 2.5729227 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074780183) to (2.9716983 2.5735682 29.485331) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.4843577 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.653872e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9782399e-10) triclinic box = (0.0050881035 0.0044044088 0.074798944) to (2.9716983 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438535 estimated absolute RMS force accuracy = 1.8030939e-05 estimated relative force accuracy = 1.2521794e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0041299172 -13.641334 20309.789 20305.528 26762.866 810.43003 0.017547345 0.024693597 -13.641334 20309.789 20305.528 26762.866 810.43003 0.017547345 0.024693597 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128610 ave 128610 max 128610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128610 Ave neighs/atom = 3572.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050893797 0.0044044088 0.074798944) to (2.9724436 2.5735682 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074798944) to (2.9724436 2.5742137 29.492728) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.48473 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6552905e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.9792379e-10) triclinic box = (0.0050893797 0.0044055135 0.074817704) to (2.9724436 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843828 estimated absolute RMS force accuracy = 1.8032901e-05 estimated relative force accuracy = 1.2523157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039590437 -13.641385 18517.688 18515.018 24930.795 810.21336 0.013820796 0.0078888376 -13.641385 18517.688 18515.018 24930.795 810.21336 0.013820796 0.0078888376 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128482 ave 128482 max 128482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128482 Ave neighs/atom = 3568.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050906559 0.0044055135 0.074817704) to (2.973189 2.5742137 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074817704) to (2.973189 2.5748592 29.500125) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4851024 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6567089e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.980236e-10) triclinic box = (0.0050906559 0.0044066182 0.074836465) to (2.973189 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438025 estimated absolute RMS force accuracy = 1.8034907e-05 estimated relative force accuracy = 1.252455e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0035401686 -13.641444 16728.559 16725.127 23102.019 811.54002 -0.023249509 0.029606869 -13.641444 16728.559 16725.127 23102.019 811.54002 -0.023249509 0.029606869 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 atoms 516.4% 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 | | 5.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128458 ave 128458 max 128458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128458 Ave neighs/atom = 3568.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050919321 0.0044066182 0.074836465) to (2.9739343 2.5748592 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074836465) to (2.9739343 2.5755047 29.507523) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4854748 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6581273e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.981234e-10) triclinic box = (0.0050919321 0.0044077229 0.074855226) to (2.9739343 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843777 estimated absolute RMS force accuracy = 1.8036959e-05 estimated relative force accuracy = 1.2525974e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036819796 -13.641507 14943.784 14940.137 21274.019 808.50006 -0.018221657 -0.019260273 -13.641507 14943.784 14940.137 21274.019 808.50006 -0.018221657 -0.019260273 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128110 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 3558.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050932082 0.0044077229 0.074855226) to (2.9746797 2.5755047 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074855226) to (2.9746797 2.5761502 29.51492) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4858472 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6595458e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9822321e-10) triclinic box = (0.0050932082 0.0044088276 0.074873986) to (2.9746797 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437515 estimated absolute RMS force accuracy = 1.8039055e-05 estimated relative force accuracy = 1.252743e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036808597 -13.641547 13166.296 13163.866 19457.664 807.12213 -0.050713942 -0.021951011 -13.641547 13166.296 13163.866 19457.664 807.12213 -0.050713942 -0.021951011 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127922 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 3553.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050944844 0.0044088276 0.074873986) to (2.975425 2.5761502 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074873986) to (2.975425 2.5767957 29.522317) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.4862196 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6609642e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9832301e-10) triclinic box = (0.0050944844 0.0044099323 0.074892747) to (2.975425 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437261 estimated absolute RMS force accuracy = 1.8041196e-05 estimated relative force accuracy = 1.2528917e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039554686 -13.641588 11394.422 11390.752 17645.923 808.61841 0.014962235 -0.055359946 -13.641588 11394.422 11390.752 17645.923 808.61841 0.014962235 -0.055359946 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050957606 0.0044099323 0.074892747) to (2.9761704 2.5767957 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074892747) to (2.9761704 2.5774412 29.529714) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.486592 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6623826e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9842282e-10) triclinic box = (0.0050957606 0.0044110369 0.074911508) to (2.9761704 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437006 estimated absolute RMS force accuracy = 1.8043383e-05 estimated relative force accuracy = 1.2530436e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036787868 -13.641633 9626.0054 9623.1319 15839.022 805.8285 -0.022398449 -0.0047975642 -13.641633 9626.0054 9623.1319 15839.022 805.8285 -0.022398449 -0.0047975642 Loop time of 1.053e-06 on 1 procs for 0 steps with 36 atoms 189.9% 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 | | 1.053e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127890 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 3552.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050970368 0.0044110369 0.074911508) to (2.9769157 2.5774412 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074911508) to (2.9769157 2.5780867 29.537112) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4869644 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6638011e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9852262e-10) triclinic box = (0.0050970368 0.0044121416 0.074930269) to (2.9769157 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436751 estimated absolute RMS force accuracy = 1.8045616e-05 estimated relative force accuracy = 1.2531987e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039554905 -13.64166 7866.6497 7863.3258 14043.308 804.27116 0.029779057 0.014752619 -13.64166 7866.6497 7863.3258 14043.308 804.27116 0.029779057 0.014752619 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127874 ave 127874 max 127874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127874 Ave neighs/atom = 3552.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050983129 0.0044121416 0.074930269) to (2.9776611 2.5780867 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074930269) to (2.9776611 2.5787322 29.544509) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4873368 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6652195e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9862243e-10) triclinic box = (0.0050983129 0.0044132463 0.074949029) to (2.9776611 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436497 estimated absolute RMS force accuracy = 1.8047896e-05 estimated relative force accuracy = 1.253357e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036684985 -13.641683 6112.2319 6109.4459 12250.151 803.62796 -0.00092463749 0.0058691693 -13.641683 6112.2319 6109.4459 12250.151 803.62796 -0.00092463749 0.0058691693 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127822 ave 127822 max 127822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127822 Ave neighs/atom = 3550.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0050995891 0.0044132463 0.074949029) to (2.9784064 2.5787322 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.074949029) to (2.9784064 2.5793776 29.551906) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4877092 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6666379e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9872223e-10) triclinic box = (0.0050995891 0.004414351 0.07496779) to (2.9784064 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436242 estimated absolute RMS force accuracy = 1.8050222e-05 estimated relative force accuracy = 1.2535186e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039519308 -13.641704 4363.8231 4359.1485 10462.283 803.67061 -0.058623626 -0.0087939476 -13.641704 4363.8231 4359.1485 10462.283 803.67061 -0.058623626 -0.0087939476 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127754 ave 127754 max 127754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127754 Ave neighs/atom = 3548.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051008653 0.004414351 0.07496779) to (2.9791518 2.5793776 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.07496779) to (2.9791518 2.5800231 29.559303) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.4880816 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6680564e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9882204e-10) triclinic box = (0.0051008653 0.0044154557 0.074986551) to (2.9791518 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435988 estimated absolute RMS force accuracy = 1.8052596e-05 estimated relative force accuracy = 1.2536834e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036730295 -13.641722 2617.73 2614.5999 8677.798 802.50703 0.0050945379 -0.05202744 -13.641722 2617.73 2614.5999 8677.798 802.50703 0.0050945379 -0.05202744 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127678 Ave neighs/atom = 3546.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051021415 0.0044154557 0.074986551) to (2.9798971 2.5800231 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.074986551) to (2.9798971 2.5806686 29.5667) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.488454 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6694748e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9892184e-10) triclinic box = (0.0051021415 0.0044165604 0.075005311) to (2.9798971 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435733 estimated absolute RMS force accuracy = 1.8055018e-05 estimated relative force accuracy = 1.2538516e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.003949787 -13.641731 879.4677 876.70475 6901.4993 799.67435 0.01802636 0.034685556 -13.641731 879.4677 876.70475 6901.4993 799.67435 0.01802636 0.034685556 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127554 ave 127554 max 127554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127554 Ave neighs/atom = 3543.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051034176 0.0044165604 0.075005311) to (2.9806425 2.5806686 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075005311) to (2.9806425 2.5813141 29.574098) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4888264 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6708932e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9902165e-10) triclinic box = (0.0051034176 0.0044176651 0.075024072) to (2.9806425 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435479 estimated absolute RMS force accuracy = 1.8057487e-05 estimated relative force accuracy = 1.2540231e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039499927 -13.641738 -851.98641 -856.93908 5129.1529 800.57766 -0.03912788 -0.0045562413 -13.641738 -851.98641 -856.93908 5129.1529 800.57766 -0.03912788 -0.0045562413 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127486 ave 127486 max 127486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127486 Ave neighs/atom = 3541.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051046938 0.0044176651 0.075024072) to (2.9813878 2.5813141 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075024072) to (2.9813878 2.5819596 29.581495) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4891988 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6723116e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9912146e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0031363389 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849199 0.0033294511 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849199 0.0033294511 Loop time of 5.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.00510597 0.0044187698 0.075042833) to (2.9821332 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075042833) to (2.9821332 2.5826051 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6737301e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9922126e-10) triclinic box = (0.00510597 0.0044198745 0.075061594) to (2.9821332 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843497 estimated absolute RMS force accuracy = 1.8062573e-05 estimated relative force accuracy = 1.2543763e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0031385227 -13.641736 -4303.4391 -4306.0132 1609.7859 798.62812 0.0034302536 -0.024258332 -13.641736 -4303.4391 -4306.0132 1609.7859 798.62812 0.0034302536 -0.024258332 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127250 ave 127250 max 127250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127250 Ave neighs/atom = 3534.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051072461 0.0044198745 0.075061594) to (2.9828785 2.5826051 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075061594) to (2.9828785 2.5832506 29.596289) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4899435 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6751485e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9932107e-10) triclinic box = (0.0051072461 0.0044209792 0.075080354) to (2.9828785 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434716 estimated absolute RMS force accuracy = 1.8065189e-05 estimated relative force accuracy = 1.254558e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039479682 -13.641725 -6019.802 -6024.0094 -149.32895 796.86866 -0.032971442 0.03639116 -13.641725 -6019.802 -6024.0094 -149.32895 796.86866 -0.032971442 0.03639116 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127182 ave 127182 max 127182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127182 Ave neighs/atom = 3532.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051085223 0.0044209792 0.075080354) to (2.9836238 2.5832506 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075080354) to (2.9836238 2.5838961 29.603687) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4903159 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6765669e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9942087e-10) triclinic box = (0.0051085223 0.0044220839 0.075099115) to (2.9836238 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434462 estimated absolute RMS force accuracy = 1.8067856e-05 estimated relative force accuracy = 1.2547431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039515149 -13.641709 -7733.1173 -7736.8797 -1899.6093 797.95225 -0.062567926 -0.042780734 -13.641709 -7733.1173 -7736.8797 -1899.6093 797.95225 -0.062567926 -0.042780734 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127090 ave 127090 max 127090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127090 Ave neighs/atom = 3530.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051097985 0.0044220839 0.075099115) to (2.9843692 2.5838961 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075099115) to (2.9843692 2.5845416 29.611084) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4906883 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6779854e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9952068e-10) triclinic box = (0.0051097985 0.0044231886 0.075117876) to (2.9843692 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434208 estimated absolute RMS force accuracy = 1.8070572e-05 estimated relative force accuracy = 1.2549318e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039526768 -13.641693 -9441.5987 -9443.6354 -3641.3203 796.64361 0.012465646 0.041391807 -13.641693 -9441.5987 -9443.6354 -3641.3203 796.64361 0.012465646 0.041391807 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 140.6% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126978 ave 126978 max 126978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126978 Ave neighs/atom = 3527.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051110747 0.0044231886 0.075117876) to (2.9851145 2.5845416 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075117876) to (2.9851145 2.5851871 29.618481) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4910607 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6794038e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9962048e-10) triclinic box = (0.0051110747 0.0044242933 0.075136636) to (2.9851145 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433954 estimated absolute RMS force accuracy = 1.8073339e-05 estimated relative force accuracy = 1.2551239e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0031372879 -13.641674 -11144.904 -11149.553 -5383.9302 795.27066 -0.028752917 0.011217367 -13.641674 -11144.904 -11149.553 -5383.9302 795.27066 -0.028752917 0.011217367 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126790 ave 126790 max 126790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126790 Ave neighs/atom = 3521.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051123508 0.0044242933 0.075136636) to (2.9858599 2.5851871 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075136636) to (2.9858599 2.5858325 29.625878) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4914331 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6808222e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9972029e-10) triclinic box = (0.0051123508 0.0044253979 0.075155397) to (2.9858599 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184337 estimated absolute RMS force accuracy = 1.8076157e-05 estimated relative force accuracy = 1.2553196e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.003948087 -13.641639 -12844.655 -12847.887 -7112.6036 798.1053 -0.030596523 -0.0057657491 -13.641639 -12844.655 -12847.887 -7112.6036 798.1053 -0.030596523 -0.0057657491 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126674 ave 126674 max 126674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126674 Ave neighs/atom = 3518.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005113627 0.0044253979 0.075155397) to (2.9866052 2.5858325 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075155397) to (2.9866052 2.586478 29.633276) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4918055 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6822407e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.9982009e-10) triclinic box = (0.005113627 0.0044265026 0.075174158) to (2.9866052 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433446 estimated absolute RMS force accuracy = 1.8079027e-05 estimated relative force accuracy = 1.2555189e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039548127 -13.641607 -14536.992 -14540.564 -8837.0579 795.14819 0.017090501 -0.017999841 -13.641607 -14536.992 -14540.564 -8837.0579 795.14819 0.017090501 -0.017999841 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126526 ave 126526 max 126526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126526 Ave neighs/atom = 3514.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051149032 0.0044265026 0.075174158) to (2.9873506 2.586478 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075174158) to (2.9873506 2.5871235 29.640673) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4921779 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6836591e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -3.999199e-10) triclinic box = (0.0051149032 0.0044276073 0.075192918) to (2.9873506 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433192 estimated absolute RMS force accuracy = 1.8081948e-05 estimated relative force accuracy = 1.2557218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039547305 -13.64157 -16223.727 -16227.182 -10559.895 789.93641 -0.0093836706 -0.016386241 -13.64157 -16223.727 -16227.182 -10559.895 789.93641 -0.0093836706 -0.016386241 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 114.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126418 ave 126418 max 126418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126418 Ave neighs/atom = 3511.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051161794 0.0044276073 0.075192918) to (2.9880959 2.5871235 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075192918) to (2.9880959 2.587769 29.64807) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4925503 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.6850775e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.000197e-10) triclinic box = (0.0051161794 0.004428712 0.075211679) to (2.9880959 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432939 estimated absolute RMS force accuracy = 1.8084922e-05 estimated relative force accuracy = 1.2559283e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039490462 -13.641522 -17900.983 -17904.05 -12275.149 789.75486 -0.056682311 -0.019768968 -13.641522 -17900.983 -17904.05 -12275.149 789.75486 -0.056682311 -0.019768968 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126322 ave 126322 max 126322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126322 Ave neighs/atom = 3508.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051174555 0.004428712 0.075211679) to (2.9888413 2.587769 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.075211679) to (2.9888413 2.5884145 29.655467) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4929227 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.686496e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0011951e-10) triclinic box = (0.0051174555 0.0044298167 0.07523044) to (2.9888413 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432685 estimated absolute RMS force accuracy = 1.8087949e-05 estimated relative force accuracy = 1.2561385e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039531016 -13.641471 -19573.178 -19576.224 -13984.18 788.99653 0.023514113 -0.011530417 -13.641471 -19573.178 -19576.224 -13984.18 788.99653 0.023514113 -0.011530417 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126250 ave 126250 max 126250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126250 Ave neighs/atom = 3506.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051187317 0.0044298167 0.07523044) to (2.9895866 2.5884145 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.07523044) to (2.9895866 2.58906 29.662864) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4932951 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6879144e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0021931e-10) triclinic box = (0.0051187317 0.0044309214 0.075249201) to (2.9895866 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432431 estimated absolute RMS force accuracy = 1.8091029e-05 estimated relative force accuracy = 1.2563524e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0036725656 -13.641417 -21241.493 -21243.145 -15692.413 787.90131 -0.09810938 -0.18904167 -13.641417 -21241.493 -21243.145 -15692.413 787.90131 -0.09810938 -0.18904167 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126240 ave 126240 max 126240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126240 Ave neighs/atom = 3506.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051200079 0.0044309214 0.075249201) to (2.990332 2.58906 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075249201) to (2.990332 2.5897055 29.670262) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4936675 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6893328e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0031912e-10) triclinic box = (0.0051200079 0.0044320261 0.075267961) to (2.990332 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432178 estimated absolute RMS force accuracy = 1.8094162e-05 estimated relative force accuracy = 1.25657e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0047704603 -13.641361 -22901.332 -22905.741 -17394.105 786.22569 0.019364529 -0.025628525 -13.641361 -22901.332 -22905.741 -17394.105 786.22569 0.019364529 -0.025628525 Loop time of 8.52e-07 on 1 procs for 0 steps with 36 atoms 117.4% 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 | | 8.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126114 ave 126114 max 126114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126114 Ave neighs/atom = 3503.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051212841 0.0044320261 0.075267961) to (2.9910773 2.5897055 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075267961) to (2.9910773 2.590351 29.677659) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4940399 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6907513e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0041892e-10) triclinic box = (0.0051212841 0.0044331308 0.075286722) to (2.9910773 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431924 estimated absolute RMS force accuracy = 1.809735e-05 estimated relative force accuracy = 1.2567914e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039517776 -13.641294 -24557.058 -24559.98 -19087.885 786.30965 -0.039855093 -0.0048160413 -13.641294 -24557.058 -24559.98 -19087.885 786.30965 -0.039855093 -0.0048160413 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051225602 0.0044331308 0.075286722) to (2.9918227 2.590351 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075286722) to (2.9918227 2.5909965 29.685056) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4944123 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6921697e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0051873e-10) triclinic box = (0.0051225602 0.0044342355 0.075305483) to (2.9918227 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431671 estimated absolute RMS force accuracy = 1.8100592e-05 estimated relative force accuracy = 1.2570166e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0039544015 -13.64122 -26207.112 -26209.895 -20773.975 784.42321 -0.039573245 -0.013019095 -13.64122 -26207.112 -26209.895 -20773.975 784.42321 -0.039573245 -0.013019095 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 atoms 475.4% 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 | | 6.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051238364 0.0044342355 0.075305483) to (2.992568 2.5909965 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075305483) to (2.992568 2.591642 29.692453) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.4947847 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6935881e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0061854e-10) triclinic box = (0.0051238364 0.0044353402 0.075324243) to (2.992568 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431417 estimated absolute RMS force accuracy = 1.810389e-05 estimated relative force accuracy = 1.2572456e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0040529626 -13.64115 -27850.989 -27853.817 -22456.088 783.26933 -0.062328971 0.020184888 -13.64115 -27850.989 -27853.817 -22456.088 783.26933 -0.062328971 0.020184888 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125970 ave 125970 max 125970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125970 Ave neighs/atom = 3499.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051251126 0.0044353402 0.075324243) to (2.9933134 2.591642 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075324243) to (2.9933134 2.5922874 29.699851) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.495157 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.6950066e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0071834e-10) triclinic box = (0.0051251126 0.0044364449 0.075343004) to (2.9933134 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431164 estimated absolute RMS force accuracy = 1.8107243e-05 estimated relative force accuracy = 1.2574784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0043333134 -13.641069 -29490.649 -29493.673 -24132.857 782.80146 0.013647214 0.03182217 -13.641069 -29490.649 -29493.673 -24132.857 782.80146 0.013647214 0.03182217 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 123.2% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125888 ave 125888 max 125888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125888 Ave neighs/atom = 3496.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051263888 0.0044364449 0.075343004) to (2.9940587 2.5922874 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075343004) to (2.9940587 2.5929329 29.707248) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4955294 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.696425e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0081815e-10) triclinic box = (0.0051263888 0.0044375496 0.075361765) to (2.9940587 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430911 estimated absolute RMS force accuracy = 1.8110651e-05 estimated relative force accuracy = 1.2577151e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0046173148 -13.640976 -31123.215 -31126.571 -25801.091 781.03878 0.0097129555 0.00083355901 -13.640976 -31123.215 -31126.571 -25801.091 781.03878 0.0097129555 0.00083355901 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125856 ave 125856 max 125856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125856 Ave neighs/atom = 3496 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051276649 0.0044375496 0.075361765) to (2.9948041 2.5929329 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075361765) to (2.9948041 2.5935784 29.714645) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4959018 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6978434e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0091795e-10) triclinic box = (0.0051276649 0.0044386543 0.075380526) to (2.9948041 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430658 estimated absolute RMS force accuracy = 1.8114117e-05 estimated relative force accuracy = 1.2579558e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0048992864 -13.640894 -32750.959 -32753.673 -27469.391 779.84663 0.015716984 0.024817094 -13.640894 -32750.959 -32753.673 -27469.391 779.84663 0.015716984 0.024817094 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 404.3% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125758 ave 125758 max 125758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125758 Ave neighs/atom = 3493.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051289411 0.0044386543 0.075380526) to (2.9955494 2.5935784 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075380526) to (2.9955494 2.5942239 29.722042) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4962742 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.6992619e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0101776e-10) triclinic box = (0.0051289411 0.0044397589 0.075399286) to (2.9955494 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430404 estimated absolute RMS force accuracy = 1.8117639e-05 estimated relative force accuracy = 1.2582004e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.0051710819 -13.640801 -34374.823 -34377.78 -29129.75 780.38649 -0.04332405 -0.019060033 -13.640801 -34374.823 -34377.78 -29129.75 780.38649 -0.04332405 -0.019060033 Loop time of 7.02e-07 on 1 procs for 0 steps with 36 atoms 284.9% 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 | | 7.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125626 ave 125626 max 125626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125626 Ave neighs/atom = 3489.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0051302173 0.0044397589 0.075399286) to (2.9962947 2.5942239 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075399286) to (2.9962947 2.5948694 29.729439) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.4966466 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7006803e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0111756e-10) triclinic box = (0.0051302173 0.0044408636 0.075418047) to (2.9962947 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430151 estimated absolute RMS force accuracy = 1.8121218e-05 estimated relative force accuracy = 1.258449e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 474 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0.005451405 -13.640699 -35993.408 -35997.658 -30784.588 779.32987 -0.048616574 0.027005318 -13.640699 -35993.408 -35997.658 -30784.588 779.32987 -0.048616574 0.027005318 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125514 ave 125514 max 125514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125514 Ave neighs/atom = 3486.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 599.59729613561830774 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0051046938 0.0044408636 0.075418047) to (2.9813878 2.5948694 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075418047) to (2.9813878 2.5819596 29.736837) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.497019 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.7020987e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -4.0121737e-10) triclinic box = (0.0051046938 0.0044187698 0.075042833) to (2.9813878 2.5819596 29.588892) with tilt (-1.4895712 -5.6737301e-12 -3.9922126e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435225 estimated absolute RMS force accuracy = 1.8060006e-05 estimated relative force accuracy = 1.254198e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 474 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 474 0 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849221 0.0033293651 -13.641738 -2581.3465 -2583.9298 3366.4843 799.67128 -0.055849221 0.0033293651 479 0 -13.641743 -1705.9004 -1710.4128 2492.4943 827.53155 -0.026481507 0.028177069 -13.641743 -1705.9004 -1710.4128 2492.4943 827.53155 -0.026481507 0.028177069 Loop time of 0.0916448 on 1 procs for 5 steps with 36 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 = -13.6417380441554 -13.6417432589778 -13.6417432589778 Force two-norm initial, final = 0.71397937 0.508686 Force max component initial, final = 0.47574226 0.3520894 Final line search alpha, max atom move = 1.1094483e-06 3.90625e-07 Iterations, force evaluations = 5 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.080438 | 0.080438 | 0.080438 | 0.0 | 87.77 Bond | 2.5969e-05 | 2.5969e-05 | 2.5969e-05 | 0.0 | 0.03 Kspace | 0.00018784 | 0.00018784 | 0.00018784 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046615 | 0.0046615 | 0.0046615 | 0.0 | 5.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8765e-05 | 1.8765e-05 | 1.8765e-05 | 0.0 | 0.02 Other | | 0.006313 | | | 6.89 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127354 ave 127354 max 127354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127354 Ave neighs/atom = 3537.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 479 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0042485581 -13.641743 -1705.9008 -1710.4131 2492.4931 827.53156 -0.026401007 0.028172456 -13.641743 -1705.9008 -1710.4131 2492.4931 827.53156 -0.026401007 0.028172456 547 0.0027452 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.057552987 0.043920094 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.057552987 0.043920094 Loop time of 0.375421 on 1 procs for 68 steps with 36 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417432593991 -13.641743440129 -13.6417438395349 Force two-norm initial, final = 0.013163448 0.0090800145 Force max component initial, final = 0.0042485581 0.0027452 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 68 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35141 | 0.35141 | 0.35141 | 0.0 | 93.60 Bond | 8.8371e-05 | 8.8371e-05 | 8.8371e-05 | 0.0 | 0.02 Kspace | 0.00080148 | 0.00080148 | 0.00080148 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021314 | 0.021314 | 0.021314 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001805 | | | 0.48 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0067203112 -13.64073 33912.67 33910.948 38916.062 847.20734 0.010017757 -0.015150697 -13.64073 33912.67 33910.948 38916.062 847.20734 0.010017757 -0.015150697 Loop time of 1.282e-06 on 1 procs for 0 steps with 36 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.006413601 -13.640827 32078.928 32075.586 37037.535 844.58813 -0.02604361 0.04641581 -13.640827 32078.928 32075.586 37037.535 844.58813 -0.02604361 0.04641581 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0061102269 -13.640921 30248.468 30246.297 35164.802 846.02493 0.019665504 0.0381408 -13.640921 30248.468 30246.297 35164.802 846.02493 0.019665504 0.0381408 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0058023469 -13.641018 28425.369 28422.011 33299.168 843.99678 -0.024389297 -0.008594062 -13.641018 28425.369 28422.011 33299.168 843.99678 -0.024389297 -0.008594062 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0054934973 -13.6411 26606.988 26606.124 31444.765 841.01464 -0.038398259 0.032326406 -13.6411 26606.988 26606.124 31444.765 841.01464 -0.038398259 0.032326406 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0051983909 -13.641173 24798.683 24795.106 29592.614 841.67598 -0.011104059 0.00017967275 -13.641173 24798.683 24795.106 29592.614 841.67598 -0.011104059 0.00017967275 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 434.2% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0048906414 -13.641254 22989.704 22988.157 27744.199 842.30051 -0.022646789 0.0037000219 -13.641254 22989.704 22988.157 27744.199 842.30051 -0.022646789 0.0037000219 Loop time of 8.62e-07 on 1 procs for 0 steps with 36 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0045757919 -13.641328 21188.276 21185.977 25902.383 839.45407 0.016156252 0.00068594053 -13.641328 21188.276 21185.977 25902.383 839.45407 0.016156252 0.00068594053 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0042807858 -13.641385 19394.484 19392.105 24068.151 836.95116 0.036152408 0.00800313 -13.641385 19394.484 19392.105 24068.151 836.95116 0.036152408 0.00800313 Loop time of 1.152e-06 on 1 procs for 0 steps with 36 atoms 173.6% 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 | | 1.152e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0041087455 -13.641443 17605.808 17603.696 22237.185 838.83795 0.0076745155 -0.020226765 -13.641443 17605.808 17603.696 22237.185 838.83795 0.0076745155 -0.020226765 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 atoms 128.0% 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 | | 7.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0039460931 -13.641503 15820.593 15818.108 20410.517 837.89084 -0.027856713 0.0096906439 -13.641503 15820.593 15818.108 20410.517 837.89084 -0.027856713 0.0096906439 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 379.3% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0037861686 -13.641546 14042.072 14039.465 18593.167 834.30071 -0.027501489 -0.049753148 -13.641546 14042.072 14039.465 18593.167 834.30071 -0.027501489 -0.049753148 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0036201887 -13.641588 12269.286 12268.374 16780.228 835.71675 -0.0066072979 -0.0019606701 -13.641588 12269.286 12268.374 16780.228 835.71675 -0.0066072979 -0.0019606701 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.003465615 -13.641631 10501.962 10498.541 14977.994 835.24493 0.018482856 -0.001212225 -13.641631 10501.962 10498.541 14977.994 835.24493 0.018482856 -0.001212225 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 atoms 464.6% 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 | | 8.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0033011555 -13.641663 8738.4396 8737.3634 13176.483 832.6534 0.029362147 -0.0083487918 -13.641663 8738.4396 8737.3634 13176.483 832.6534 0.029362147 -0.0083487918 Loop time of 1.132e-06 on 1 procs for 0 steps with 36 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.003137469 -13.641686 6984.3654 6981.7353 11383.34 830.98512 -0.00063547176 0.066789483 -13.641686 6984.3654 6981.7353 11383.34 830.98512 -0.00063547176 0.066789483 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0030055121 -13.641707 5234.6607 5231.9152 9593.2427 830.85127 -0.04677139 0.0029016003 -13.641707 5234.6607 5231.9152 9593.2427 830.85127 -0.04677139 0.0029016003 Loop time of 8.22e-07 on 1 procs for 0 steps with 36 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0029386 -13.641725 3488.1529 3485.8613 7809.6871 830.67395 0.031420902 0.015590133 -13.641725 3488.1529 3485.8613 7809.6871 830.67395 0.031420902 0.015590133 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 289.0% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0028622465 -13.641736 1748.929 1747.0702 6030.7573 828.61782 -0.02687232 0.018926277 -13.641736 1748.929 1747.0702 6030.7573 828.61782 -0.02687232 0.018926277 Loop time of 1.132e-06 on 1 procs for 0 steps with 36 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0028010223 -13.641741 15.48956 13.672145 4258.998 826.7193 -0.01219987 0.038358462 -13.641741 15.48956 13.672145 4258.998 826.7193 -0.01219987 0.038358462 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0027452 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.057552992 0.043920058 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.057552992 0.043920058 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0026719627 -13.641747 -3436.5712 -3436.4381 735.06631 827.11552 -0.055971655 -0.00058875911 -13.641747 -3436.5712 -3436.4381 735.06631 827.11552 -0.055971655 -0.00058875911 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0026029947 -13.641733 -5154.5183 -5157.499 -1022.3074 824.73407 -0.035706043 -0.0059443154 -13.641733 -5154.5183 -5157.499 -1022.3074 824.73407 -0.035706043 -0.0059443154 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0025469476 -13.641714 -6866.5477 -6870.3671 -2769.6851 823.80941 -0.074317686 -0.024445265 -13.641714 -6866.5477 -6870.3671 -2769.6851 823.80941 -0.074317686 -0.024445265 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.002475831 -13.64171 -8577.4546 -8578.714 -4519.5659 825.52956 0.020010906 0.048367928 -13.64171 -8577.4546 -8578.714 -4519.5659 825.52956 0.020010906 0.048367928 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0024064725 -13.641681 -10279.402 -10281.136 -6257.2127 821.66759 -0.025584262 0.0030696846 -13.641681 -10279.402 -10281.136 -6257.2127 821.66759 -0.025584262 0.0030696846 Loop time of 6.22e-07 on 1 procs for 0 steps with 36 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0023370095 -13.641646 -11975.052 -11979.861 -7986.5964 822.09861 -0.019343353 0.030553997 -13.641646 -11975.052 -11979.861 -7986.5964 822.09861 -0.019343353 0.030553997 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.002267129 -13.641622 -13673.622 -13673.627 -9715.1643 825.18605 -0.0038219178 0.0057164136 -13.641622 -13673.622 -13673.627 -9715.1643 825.18605 -0.0038219178 0.0057164136 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0022055671 -13.641585 -15361.571 -15362.688 -11437.563 820.44392 -0.0019959953 0.0097188676 -13.641585 -15361.571 -15362.688 -11437.563 820.44392 -0.0019959953 0.0097188676 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0021317546 -13.641535 -17041.705 -17044.372 -13152.23 816.71027 0.039523795 0.0017778947 -13.641535 -17041.705 -17044.372 -13152.23 816.71027 0.039523795 0.0017778947 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126267 ave 126267 max 126267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126267 Ave neighs/atom = 3507.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0022287705 -13.641486 -18714.942 -18718.715 -14865.568 816.90023 0.019491454 -0.024710176 -13.641486 -18714.942 -18718.715 -14865.568 816.90023 0.019491454 -0.024710176 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 170.6% 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 | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0025128184 -13.641437 -20384.777 -20387.238 -16576.213 815.25955 -0.031217863 0.012115507 -13.641437 -20384.777 -20387.238 -16576.213 815.25955 -0.031217863 0.012115507 Loop time of 1.092e-06 on 1 procs for 0 steps with 36 atoms 366.3% 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 | | 1.092e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0028067403 -13.641376 -22045.838 -22047.712 -18276.439 813.32745 -0.00097317903 0.0098269697 -13.641376 -22045.838 -22047.712 -18276.439 813.32745 -0.00097317903 0.0098269697 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0030827312 -13.641307 -23700.907 -23703.699 -19967.907 813.21428 -0.0018944775 -0.043593158 -13.641307 -23700.907 -23703.699 -19967.907 813.21428 -0.0018944775 -0.043593158 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0033609104 -13.641241 -25352.214 -25354.606 -21656.511 811.96811 0.032055744 0.019201393 -13.641241 -25352.214 -25354.606 -21656.511 811.96811 0.032055744 0.019201393 Loop time of 8.32e-07 on 1 procs for 0 steps with 36 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0036487518 -13.641172 -26997.907 -27000.162 -23337.964 810.85935 -0.013793596 0.060627792 -13.641172 -26997.907 -27000.162 -23337.964 810.85935 -0.013793596 0.060627792 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0039322579 -13.641089 -28638.912 -28640.531 -25015.274 809.48274 0.028298989 0.025198051 -13.641089 -28638.912 -28640.531 -25015.274 809.48274 0.028298989 0.025198051 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 atoms 468.0% 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0042102412 -13.640998 -30271.714 -30274.178 -26687.033 808.12773 0.037414567 0.021841214 -13.640998 -30271.714 -30274.178 -26687.033 808.12773 0.037414567 0.021841214 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0044913671 -13.640918 -31900.391 -31903.466 -28354.405 807.4734 -0.010902091 -0.024442745 -13.640918 -31900.391 -31903.466 -28354.405 807.4734 -0.010902091 -0.024442745 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.0047757287 -13.640821 -33524.943 -33526.557 -30014.087 806.58803 -0.01890271 -0.039031178 -13.640821 -33524.943 -33526.557 -30014.087 806.58803 -0.01890271 -0.039031178 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 547 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0.005051303 -13.640721 -35144.56 -35146.213 -31671.27 806.9597 0.034091506 0.053667382 -13.640721 -35144.56 -35146.213 -31671.27 806.9597 0.034091506 0.053667382 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125523 ave 125523 max 125523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125523 Ave neighs/atom = 3486.75 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 308.54186164333208353 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 547 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 547 0 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.05755299 0.043920092 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.05755299 0.043920092 548 0 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.05755299 0.043920092 -13.641744 -1710.0461 -1714.5141 2498.9346 827.43621 -0.05755299 0.043920092 Loop time of 0.0530097 on 1 procs for 1 steps with 36 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 = -13.6417438393278 -13.6417438393278 -13.6417438393278 Force two-norm initial, final = 0.50987811 0.50987811 Force max component initial, final = 0.35309616 0.35309616 Final line search alpha, max atom move = 1.106285e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046744 | 0.046744 | 0.046744 | 0.0 | 88.18 Bond | 1.1793e-05 | 1.1793e-05 | 1.1793e-05 | 0.0 | 0.02 Kspace | 0.00010998 | 0.00010998 | 0.00010998 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027018 | 0.0027018 | 0.0027018 | 0.0 | 5.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.677e-06 | 9.677e-06 | 9.677e-06 | 0.0 | 0.02 Other | | 0.003432 | | | 6.47 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 548 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 548 0.0027452 -13.641744 -1710.0461 -1714.5141 2498.9329 827.4362 -0.057545632 0.043920511 -13.641744 -1710.0461 -1714.5141 2498.9329 827.4362 -0.057545632 0.043920511 590 0.0027236817 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950386 -0.016318973 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950386 -0.016318973 Loop time of 0.24911 on 1 procs for 42 steps with 36 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 = -13.6417438393278 -13.6417432484398 -13.641743366473 Force two-norm initial, final = 0.0090447719 0.0090941285 Force max component initial, final = 0.0027452 0.0027236817 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 42 50 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23338 | 0.23338 | 0.23338 | 0.0 | 93.69 Bond | 5.4943e-05 | 5.4943e-05 | 5.4943e-05 | 0.0 | 0.02 Kspace | 0.00053005 | 0.00053005 | 0.00053005 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013975 | 0.013975 | 0.013975 | 0.0 | 5.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00117 | | | 0.47 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0064952083 -13.640731 33911.849 33910.265 38917.007 847.20809 -0.034026119 -0.036049516 -13.640731 33911.849 33910.265 38917.007 847.20809 -0.034026119 -0.036049516 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 atoms 348.4% 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 | | 8.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0061867065 -13.640827 32078.145 32074.963 37038.484 844.54117 0.0077933846 0.061549843 -13.640827 32078.145 32074.963 37038.484 844.54117 0.0077933846 0.061549843 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0058845881 -13.640921 30247.806 30245.587 35165.892 845.97269 0.0021863291 0.012142517 -13.640921 30247.806 30245.587 35165.892 845.97269 0.0021863291 0.012142517 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0055787091 -13.641019 28424.645 28421.272 33299.937 843.98846 -0.028424821 0.0036130726 -13.641019 28424.645 28421.272 33299.937 843.98846 -0.028424821 0.0036130726 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.005269109 -13.6411 26606.349 26605.523 31445.771 840.95809 -0.015887669 0.034442542 -13.6411 26606.349 26605.523 31445.771 840.95809 -0.015887669 0.034442542 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0049748202 -13.641174 24797.947 24794.454 29593.593 841.67035 -0.049101198 0.010437027 -13.641174 24797.947 24794.454 29593.593 841.67035 -0.049101198 0.010437027 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0046658104 -13.641254 22989.033 22987.381 27745.156 842.33092 -0.036344017 0.020764443 -13.641254 22989.033 22987.381 27745.156 842.33092 -0.036344017 0.020764443 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0044943479 -13.641327 21187.641 21185.425 25903.54 839.4343 -0.014468991 0.062808406 -13.641327 21187.641 21185.425 25903.54 839.4343 -0.014468991 0.062808406 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 332.6% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0043336953 -13.641385 19393.762 19391.469 24069.163 836.94791 0.010292109 0.0038343787 -13.641385 19393.762 19391.469 24069.163 836.94791 0.010292109 0.0038343787 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0041717989 -13.641444 17605.09 17602.985 22238.035 838.77482 -0.021223116 0.0034475236 -13.641444 17605.09 17602.985 22238.035 838.77482 -0.021223116 0.0034475236 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0040095611 -13.641503 15819.907 15817.436 20411.521 837.86731 0.0053380866 0.018314708 -13.641503 15819.907 15817.436 20411.521 837.86731 0.0053380866 0.018314708 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0038492733 -13.641545 14041.415 14038.879 18594.326 834.30915 -0.0094341938 -0.0067150529 -13.641545 14041.415 14038.879 18594.326 834.30915 -0.0094341938 -0.0067150529 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0036836648 -13.641587 12268.651 12267.739 16781.256 835.68482 -0.040355273 0.0087619951 -13.641587 12268.651 12267.739 16781.256 835.68482 -0.040355273 0.0087619951 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0035284358 -13.641631 10501.382 10497.848 14978.911 835.24111 -0.0010325439 -0.028781506 -13.641631 10501.382 10497.848 14978.911 835.24111 -0.0010325439 -0.028781506 Loop time of 1.073e-06 on 1 procs for 0 steps with 36 atoms 186.4% 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 | | 1.073e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0033644087 -13.641663 8737.8054 8736.6901 13177.502 832.52887 -0.031980875 -0.01690583 -13.641663 8737.8054 8736.6901 13177.502 832.52887 -0.031980875 -0.01690583 Loop time of 6.62e-07 on 1 procs for 0 steps with 36 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0032006868 -13.641686 6983.7032 6981.0211 11384.31 830.94449 -0.017579883 -0.025089311 -13.641686 6983.7032 6981.0211 11384.31 830.94449 -0.017579883 -0.025089311 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0030446023 -13.641707 5233.9881 5231.3904 9594.2328 830.81274 0.010531078 0.045046429 -13.641707 5233.9881 5231.3904 9594.2328 830.81274 0.010531078 0.045046429 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0029177909 -13.641726 3487.4377 3485.1845 7810.6387 830.63737 0.010280819 -0.010916539 -13.641726 3487.4377 3485.1845 7810.6387 830.63737 0.010280819 -0.010916539 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0028403528 -13.641736 1748.2489 1746.3693 6031.6785 828.56283 -0.024093948 0.026897846 -13.641736 1748.2489 1746.3693 6031.6785 828.56283 -0.024093948 0.026897846 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.002781451 -13.641741 14.799734 13.021752 4259.9856 826.71596 -0.0098583676 -0.0062223029 -13.641741 14.799734 13.021752 4259.9856 826.71596 -0.0098583676 -0.0062223029 Loop time of 9.81e-07 on 1 procs for 0 steps with 36 atoms 203.9% 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 | | 9.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0027236817 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950397 -0.016318975 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950397 -0.016318975 Loop time of 8.51e-07 on 1 procs for 0 steps with 36 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0026515647 -13.641747 -3437.2171 -3437.1342 736.00615 827.15415 -0.032534103 -0.030287932 -13.641747 -3437.2171 -3437.1342 736.00615 827.15415 -0.032534103 -0.030287932 Loop time of 1.754e-06 on 1 procs for 0 steps with 36 atoms 228.1% 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 | | 1.754e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0025822156 -13.641733 -5155.1402 -5158.1184 -1021.3073 824.69366 0.0017630285 -0.0040593026 -13.641733 -5155.1402 -5158.1184 -1021.3073 824.69366 0.0017630285 -0.0040593026 Loop time of 8.31e-07 on 1 procs for 0 steps with 36 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0025263952 -13.641714 -6867.1176 -6870.9984 -2768.7032 823.74307 -0.034760687 0.018932654 -13.641714 -6867.1176 -6870.9984 -2768.7032 823.74307 -0.034760687 0.018932654 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 135.0% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0024566985 -13.64171 -8578.104 -8579.3946 -4518.6618 825.54635 -0.014200613 -0.0063048322 -13.64171 -8578.104 -8579.3946 -4518.6618 825.54635 -0.014200613 -0.0063048322 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0023857261 -13.641681 -10280.116 -10281.821 -6256.2414 821.61126 -0.014837458 0.014704299 -13.641681 -10280.116 -10281.821 -6256.2414 821.61126 -0.014837458 0.014704299 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0023167638 -13.641646 -11975.673 -11980.482 -7985.5874 822.04579 -0.042266769 -0.081870015 -13.641646 -11975.673 -11980.482 -7985.5874 822.04579 -0.042266769 -0.081870015 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0022470511 -13.641622 -13674.306 -13674.327 -9714.2637 825.17043 -0.02768648 -0.033858274 -13.641622 -13674.306 -13674.327 -9714.2637 825.17043 -0.02768648 -0.033858274 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0021860624 -13.641585 -15362.222 -15363.313 -11436.611 820.41351 -0.017786448 0.013786717 -13.641585 -15362.222 -15363.313 -11436.611 820.41351 -0.017786448 0.013786717 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0021673099 -13.641535 -17042.306 -17045.053 -13151.353 816.71307 -0.022358459 -0.041172127 -13.641535 -17042.306 -17045.053 -13151.353 816.71307 -0.022358459 -0.041172127 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0024428523 -13.641487 -18715.684 -18719.441 -14864.618 816.89844 -0.022767446 0.065514987 -13.641487 -18715.684 -18719.441 -14864.618 816.89844 -0.022767446 0.065514987 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 383.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0027255611 -13.641437 -20385.444 -20387.837 -16575.21 815.24505 0.019492516 -0.0018689357 -13.641437 -20385.444 -20387.837 -16575.21 815.24505 0.019492516 -0.0018689357 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0030194313 -13.641377 -22046.537 -22048.441 -18275.548 813.33291 -0.00099297139 -0.016474643 -13.641377 -22046.537 -22048.441 -18275.548 813.33291 -0.00099297139 -0.016474643 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0032961793 -13.641307 -23701.59 -23704.349 -19967.081 813.14203 -0.020409376 -0.0014721112 -13.641307 -23701.59 -23704.349 -19967.081 813.14203 -0.020409376 -0.0014721112 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0035725881 -13.641241 -25352.912 -25355.17 -21655.54 811.9332 -0.014089449 -0.018835384 -13.641241 -25352.912 -25355.17 -21655.54 811.9332 -0.014089449 -0.018835384 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0038635437 -13.641172 -26998.469 -27000.906 -23336.991 810.80227 0.013103633 -0.0059787877 -13.641172 -26998.469 -27000.906 -23336.991 810.80227 0.013103633 -0.0059787877 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0041425892 -13.641088 -28639.564 -28641.164 -25014.277 809.42595 0.032716863 0.00056118379 -13.641088 -28639.564 -28641.164 -25014.277 809.42595 0.032716863 0.00056118379 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0044229426 -13.640998 -30272.396 -30274.887 -26686.14 808.10045 -0.013426838 0.020825223 -13.640998 -30272.396 -30274.887 -26686.14 808.10045 -0.013426838 0.020825223 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0047052069 -13.640918 -31901.052 -31904.111 -28353.523 807.43531 -6.5690118e-05 0.015718885 -13.640918 -31901.052 -31904.111 -28353.523 807.43531 -6.5690118e-05 0.015718885 Loop time of 9.91e-07 on 1 procs for 0 steps with 36 atoms 201.8% 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 | | 9.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0049883512 -13.640822 -33525.613 -33527.272 -30013.222 806.54909 -0.06299071 -0.022760529 -13.640822 -33525.613 -33527.272 -30013.222 806.54909 -0.06299071 -0.022760529 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 590 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0.0052650224 -13.640721 -35145.274 -35146.953 -31670.392 806.97671 -0.055314918 0.036270766 -13.640721 -35145.274 -35146.953 -31670.392 806.97671 -0.055314918 0.036270766 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 308.57251459637967628 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 590 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 590 0 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950385 -0.016318976 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950385 -0.016318976 591 0 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950384 -0.016318976 -13.641743 -1710.5626 -1715.1447 2499.9898 827.45783 -0.070950384 -0.016318976 Loop time of 0.05395 on 1 procs for 1 steps with 36 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 = -13.6417433662662 -13.6417433662662 -13.6417433662662 Force two-norm initial, final = 0.51005935 0.51005935 Force max component initial, final = 0.35324545 0.35324545 Final line search alpha, max atom move = 1.1058175e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047592 | 0.047592 | 0.047592 | 0.0 | 88.22 Bond | 1.2762e-05 | 1.2762e-05 | 1.2762e-05 | 0.0 | 0.02 Kspace | 0.00013012 | 0.00013012 | 0.00013012 | 0.0 | 0.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0027295 | 0.0027295 | 0.0027295 | 0.0 | 5.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1951e-05 | 1.1951e-05 | 1.1951e-05 | 0.0 | 0.02 Other | | 0.003473 | | | 6.44 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 591 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 591 0.0027236817 -13.641743 -1710.5626 -1715.1447 2499.9894 827.45783 -0.070950943 -0.016319217 -13.641743 -1710.5626 -1715.1447 2499.9894 827.45783 -0.070950943 -0.016319217 648 0.0036107312 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.023265935 0.0014516429 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.023265935 0.0014516429 Loop time of 0.317894 on 1 procs for 57 steps with 36 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 = -13.6417433662662 -13.6417434565543 -13.6417434456296 Force two-norm initial, final = 0.0090989578 0.0099250238 Force max component initial, final = 0.0027236817 0.0036107312 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 57 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29817 | 0.29817 | 0.29817 | 0.0 | 93.80 Bond | 5.173e-05 | 5.173e-05 | 5.173e-05 | 0.0 | 0.02 Kspace | 0.0005914 | 0.0005914 | 0.0005914 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.017792 | 0.017792 | 0.017792 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001288 | | | 0.41 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0066480234 -13.64073 33910.566 33908.93 38918.907 847.20532 0.030999472 0.0026730223 -13.64073 33910.566 33908.93 38918.907 847.20532 0.030999472 0.0026730223 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0063403699 -13.640827 32076.848 32073.586 37040.273 844.51821 0.056140651 -0.021214644 -13.640827 32076.848 32073.586 37040.273 844.51821 0.056140651 -0.021214644 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0060378217 -13.640921 30246.418 30244.159 35167.588 845.96469 -0.0052466007 -0.050718411 -13.640921 30246.418 30244.159 35167.588 845.96469 -0.0052466007 -0.050718411 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0057319039 -13.641018 28423.379 28419.963 33301.88 843.9839 -0.034959902 -0.035400848 -13.641018 28423.379 28419.963 33301.88 843.9839 -0.034959902 -0.035400848 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0054224547 -13.6411 26604.906 26604.082 31447.564 840.98404 0.0045308881 -0.021746871 -13.6411 26604.906 26604.082 31447.564 840.98404 0.0045308881 -0.021746871 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0051286844 -13.641173 24796.682 24793.122 29595.41 841.63396 -0.026297427 -0.057065098 -13.641173 24796.682 24793.122 29595.41 841.63396 -0.026297427 -0.057065098 Loop time of 5.1e-07 on 1 procs for 0 steps with 36 atoms 196.1% 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 | | 5.1e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0048207855 -13.641254 22987.726 22986.073 27746.924 842.27838 0.030198317 -0.011427169 -13.641254 22987.726 22986.073 27746.924 842.27838 0.030198317 -0.011427169 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0045055662 -13.641328 21186.249 21184.06 25905.226 839.38513 -0.046474225 -0.011879436 -13.641328 21186.249 21184.06 25905.226 839.38513 -0.046474225 -0.011879436 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.004212711 -13.641385 19392.436 19390.215 24071.085 836.91181 0.03123161 0.019641486 -13.641385 19392.436 19390.215 24071.085 836.91181 0.03123161 0.019641486 Loop time of 5.01e-07 on 1 procs for 0 steps with 36 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0039189619 -13.641444 17603.822 17601.625 22239.803 838.76746 -0.025156927 -0.044675453 -13.641444 17603.822 17601.625 22239.803 838.76746 -0.025156927 -0.044675453 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037812986 -13.641503 15818.542 15816.094 20413.233 837.77837 0.01685889 -0.036645618 -13.641503 15818.542 15816.094 20413.233 837.77837 0.01685889 -0.036645618 Loop time of 5.01e-07 on 1 procs for 0 steps with 36 atoms 199.6% 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 | | 5.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036079207 -13.641545 14040.122 14037.566 18596.192 834.25751 0.015456854 0.019247963 -13.641545 14040.122 14037.566 18596.192 834.25751 0.015456854 0.019247963 Loop time of 5.21e-07 on 1 procs for 0 steps with 36 atoms 191.9% 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 | | 5.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037735869 -13.641587 12267.311 12266.466 16783.106 835.63624 -0.069606567 0.019127725 -13.641587 12267.311 12266.466 16783.106 835.63624 -0.069606567 0.019127725 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0032377629 -13.641632 10499.906 10496.501 14980.646 835.18812 -0.0043930186 0.0062988281 -13.641632 10499.906 10496.501 14980.646 835.18812 -0.0043930186 0.0062988281 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036051337 -13.641663 8736.5365 8735.4225 13179.238 832.56813 -0.0089131618 0.058779449 -13.641663 8736.5365 8735.4225 13179.238 832.56813 -0.0089131618 0.058779449 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036056976 -13.641685 6982.4694 6979.7445 11386.205 830.97296 0.0021257767 0.024235443 -13.641685 6982.4694 6979.7445 11386.205 830.97296 0.0021257767 0.024235443 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037732406 -13.641707 5232.5728 5229.9673 9595.9844 830.83518 -0.030314431 -0.017258237 -13.641707 5232.5728 5229.9673 9595.9844 830.83518 -0.030314431 -0.017258237 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036070787 -13.641726 3486.1752 3483.8484 7812.4875 830.58543 -0.02513669 0.040985554 -13.641726 3486.1752 3483.8484 7812.4875 830.58543 -0.02513669 0.040985554 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 118.8% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0029990555 -13.641735 1747.0322 1745.1593 6033.5071 828.54594 -0.073380404 -0.012893697 -13.641735 1747.0322 1745.1593 6033.5071 828.54594 -0.073380404 -0.012893697 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0035999199 -13.641741 13.516196 11.697245 4261.7914 826.61593 -0.023308009 0.0083881438 -13.641741 13.516196 11.697245 4261.7914 826.61593 -0.023308009 0.0083881438 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036107307 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.023265937 0.0014516434 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.023265937 0.0014516434 Loop time of 1.292e-06 on 1 procs for 0 steps with 36 atoms 232.2% 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 | | 1.292e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036080075 -13.641747 -3438.5287 -3438.4664 737.75062 827.07117 0.039995189 0.0028851742 -13.641747 -3438.5287 -3438.4664 737.75062 827.07117 0.039995189 0.0028851742 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 195.7% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037666042 -13.641733 -5156.4411 -5159.5225 -1019.5277 824.67262 -0.019089303 0.010106404 -13.641733 -5156.4411 -5159.5225 -1019.5277 824.67262 -0.019089303 0.010106404 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037683727 -13.641714 -6868.4958 -6872.3699 -2766.9469 823.7509 0.00438263 0.078544405 -13.641714 -6868.4958 -6872.3699 -2766.9469 823.7509 0.00438263 0.078544405 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036092217 -13.641711 -8579.4634 -8580.7068 -4516.8732 825.47579 -0.027859421 0.0073197775 -13.641711 -8579.4634 -8580.7068 -4516.8732 825.47579 -0.027859421 0.0073197775 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037644826 -13.64168 -10281.375 -10283.136 -6254.3738 821.58602 -0.027695045 0.043464522 -13.64168 -10281.375 -10283.136 -6254.3738 821.58602 -0.027695045 0.043464522 Loop time of 6.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036048539 -13.641647 -11977.043 -11981.837 -7983.9283 822.00429 0.022993787 0.033156288 -13.641647 -11977.043 -11981.837 -7983.9283 822.00429 0.022993787 0.033156288 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0030054761 -13.641622 -13675.608 -13675.692 -9712.4892 825.1386 0.012476192 -0.00026444736 -13.641622 -13675.608 -13675.692 -9712.4892 825.1386 0.012476192 -0.00026444736 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0029991756 -13.641585 -15363.493 -15364.638 -11434.899 820.40533 0.070576282 0.014595199 -13.641585 -15363.493 -15364.638 -11434.899 820.40533 0.070576282 0.014595199 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0029970079 -13.641535 -17043.64 -17046.357 -13149.525 816.70846 -0.037372659 0.012174763 -13.641535 -17043.64 -17046.357 -13149.525 816.70846 -0.037372659 0.012174763 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037714513 -13.641486 -18716.988 -18720.694 -14862.714 816.88437 -0.013479293 0.0071462401 -13.641486 -18716.988 -18720.694 -14862.714 816.88437 -0.013479293 0.0071462401 Loop time of 9.22e-07 on 1 procs for 0 steps with 36 atoms 108.5% 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 | | 9.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0036013993 -13.641437 -20386.736 -20389.23 -16573.538 815.2475 -0.010839043 0.004983145 -13.641437 -20386.736 -20389.23 -16573.538 815.2475 -0.010839043 0.004983145 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 142.7% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037682971 -13.641376 -22047.792 -22049.735 -18273.801 813.19235 0.014822337 0.0061169877 -13.641376 -22047.792 -22049.735 -18273.801 813.19235 0.014822337 0.0061169877 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0031852667 -13.641307 -23702.841 -23705.58 -19965.242 813.12065 0.026938174 -0.018263364 -13.641307 -23702.841 -23705.58 -19965.242 813.12065 0.026938174 -0.018263364 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037735039 -13.641241 -25354.159 -25356.566 -21653.771 811.90543 0.0052130084 -0.032644798 -13.641241 -25354.159 -25356.566 -21653.771 811.90543 0.0052130084 -0.032644798 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0037733063 -13.641172 -26999.775 -27002.234 -23335.289 810.80633 -0.01923356 -0.012059046 -13.641172 -26999.775 -27002.234 -23335.289 810.80633 -0.01923356 -0.012059046 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0040294755 -13.641089 -28640.9 -28642.502 -25012.509 809.44512 0.001953548 -0.001665215 -13.641089 -28640.9 -28642.502 -25012.509 809.44512 0.001953548 -0.001665215 Loop time of 5.62e-07 on 1 procs for 0 steps with 36 atoms 177.9% 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 | | 5.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0043087935 -13.640998 -30273.641 -30276.093 -26684.276 808.04266 0.0033789837 -0.0052929077 -13.640998 -30273.641 -30276.093 -26684.276 808.04266 0.0033789837 -0.0052929077 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0045899498 -13.640918 -31902.299 -31905.492 -28351.711 807.3864 0.021232454 0.045070647 -13.640918 -31902.299 -31905.492 -28351.711 807.3864 0.021232454 0.045070647 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0048744165 -13.640821 -33526.933 -33528.458 -30011.394 806.51155 -0.0064114945 0.021535253 -13.640821 -33526.933 -33528.458 -30011.394 806.51155 -0.0064114945 0.021535253 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 648 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0.0051498182 -13.640721 -35146.52 -35148.171 -31668.568 806.9027 -0.038435721 0.036591197 -13.640721 -35146.52 -35148.171 -31668.568 806.9027 -0.038435721 0.036591197 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 308.86369551280517953 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 648 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 648 0 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.02326586 0.0014515068 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.02326586 0.0014515068 649 0 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.02326586 0.0014515069 -13.641743 -1711.9156 -1716.4777 2501.8022 827.43297 -0.02326586 0.0014515069 Loop time of 0.0577541 on 1 procs for 1 steps with 36 atoms 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.6417434456294 -13.6417434456294 -13.6417434456294 Force two-norm initial, final = 0.51041571 0.51041571 Force max component initial, final = 0.35350152 0.35350152 Final line search alpha, max atom move = 1.1050165e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051793 | 0.051793 | 0.051793 | 0.0 | 89.68 Bond | 9.577e-06 | 9.577e-06 | 9.577e-06 | 0.0 | 0.02 Kspace | 0.00010242 | 0.00010242 | 0.00010242 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025495 | 0.0025495 | 0.0025495 | 0.0 | 4.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.976e-06 | 8.976e-06 | 8.976e-06 | 0.0 | 0.02 Other | | 0.003291 | | | 5.70 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 649 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 649 0.0030028985 -13.641743 -1711.9156 -1716.4777 2501.8016 827.43297 -0.023262912 0.0014517976 -13.641743 -1711.9156 -1716.4777 2501.8016 827.43297 -0.023262912 0.0014517976 682 0.0034777272 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025913 -0.063432026 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025913 -0.063432026 Loop time of 0.218622 on 1 procs for 33 steps with 36 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 = -13.6417434456294 -13.6417434202181 -13.6417433296958 Force two-norm initial, final = 0.0095320225 0.0099742597 Force max component initial, final = 0.0030028985 0.0034777272 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 33 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20489 | 0.20489 | 0.20489 | 0.0 | 93.72 Bond | 5.1691e-05 | 5.1691e-05 | 5.1691e-05 | 0.0 | 0.02 Kspace | 0.00047954 | 0.00047954 | 0.00047954 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012252 | 0.012252 | 0.012252 | 0.0 | 5.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009506 | | | 0.43 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0064031832 -13.64073 33910.179 33908.538 38919.445 847.17441 -0.010217673 0.0095922806 -13.64073 33910.179 33908.538 38919.445 847.17441 -0.010217673 0.0095922806 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0060955835 -13.640827 32076.389 32073.235 37040.946 844.47588 -0.0032768419 -0.031311839 -13.640827 32076.389 32073.235 37040.946 844.47588 -0.0032768419 -0.031311839 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0057920995 -13.640921 30246.017 30243.826 35168.208 845.9272 0.020668089 0.0064486692 -13.640921 30246.017 30243.826 35168.208 845.9272 0.020668089 0.0064486692 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0054867604 -13.641019 28422.954 28419.477 33302.228 843.94268 -0.024428325 0.020206148 -13.641019 28422.954 28419.477 33302.228 843.94268 -0.024428325 0.020206148 Loop time of 6.22e-07 on 1 procs for 0 steps with 36 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0051779348 -13.6411 26604.679 26603.772 31448.253 840.94127 -0.021890946 0.0062056249 -13.6411 26604.679 26603.772 31448.253 840.94127 -0.021890946 0.0062056249 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0048833662 -13.641174 24796.271 24792.634 29595.913 841.58595 -0.042780804 0.017478792 -13.641174 24796.271 24792.634 29595.913 841.58595 -0.042780804 0.017478792 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0045743303 -13.641254 22987.327 22985.714 27747.542 842.24976 -0.006715967 -0.021542065 -13.641254 22987.327 22985.714 27747.542 842.24976 -0.006715967 -0.021542065 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0043147226 -13.641328 21185.934 21183.763 25905.798 839.38119 0.018428744 0.0029910916 -13.641328 21185.934 21183.763 25905.798 839.38119 0.018428744 0.0029910916 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 336.3% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0041541799 -13.641385 19392.021 19389.748 24071.546 836.85549 -0.043707787 -0.031687299 -13.641385 19392.021 19389.748 24071.546 836.85549 -0.043707787 -0.031687299 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0039924729 -13.641443 17603.402 17601.355 22240.483 838.73943 0.027479828 0.046764642 -13.641443 17603.402 17601.355 22240.483 838.73943 0.027479828 0.046764642 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 134.8% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0038299598 -13.641503 15818.229 15815.767 20413.805 837.76938 -0.041408541 -0.055689154 -13.641503 15818.229 15815.767 20413.805 837.76938 -0.041408541 -0.055689154 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0036701089 -13.641545 14039.693 14037.112 18596.758 834.25596 0.050258694 -0.035426359 -13.641545 14039.693 14037.112 18596.758 834.25596 0.050258694 -0.035426359 Loop time of 6.02e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0035036429 -13.641588 12266.934 12266.042 16783.579 835.65184 0.009394921 -0.029998094 -13.641588 12266.934 12266.042 16783.579 835.65184 0.009394921 -0.029998094 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034819005 -13.641632 10499.558 10496.089 14981.148 835.19916 -0.018048751 0.043626408 -13.641632 10499.558 10496.089 14981.148 835.19916 -0.018048751 0.043626408 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034781021 -13.641663 8736.0483 8734.9786 13179.895 832.60003 -0.031327576 0.0059353299 -13.641663 8736.0483 8734.9786 13179.895 832.60003 -0.031327576 0.0059353299 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.003472555 -13.641686 6982.0345 6979.316 11386.674 830.96734 0.017095325 -0.0045140717 -13.641686 6982.0345 6979.316 11386.674 830.96734 0.017095325 -0.0045140717 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034798801 -13.641707 5232.2509 5229.6124 9596.6316 830.86097 -0.02280124 -0.02855095 -13.641707 5232.2509 5229.6124 9596.6316 830.86097 -0.02280124 -0.02855095 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034774424 -13.641726 3485.7109 3483.4652 7813.0868 830.55868 -0.017369474 -0.0075318133 -13.641726 3485.7109 3483.4652 7813.0868 830.55868 -0.017369474 -0.0075318133 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0028884576 -13.641735 1746.6493 1744.7301 6034.1088 828.52237 -0.039516118 0.010351648 -13.641735 1746.6493 1744.7301 6034.1088 828.52237 -0.039516118 0.010351648 Loop time of 8.62e-07 on 1 procs for 0 steps with 36 atoms 116.0% 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 | | 8.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034748211 -13.641741 13.11353 11.232423 4262.282 826.59666 -0.020161607 -0.027272804 -13.641741 13.11353 11.232423 4262.282 826.59666 -0.020161607 -0.027272804 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034777276 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025969 -0.063432035 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025969 -0.063432035 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034753481 -13.641747 -3438.9616 -3438.8575 738.34761 827.11467 0.0083723793 -0.028603701 -13.641747 -3438.9616 -3438.8575 738.34761 827.11467 0.0083723793 -0.028603701 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034726095 -13.641733 -5156.9162 -5159.878 -1018.9646 824.66159 0.032994354 -0.047757124 -13.641733 -5156.9162 -5159.878 -1018.9646 824.66159 0.032994354 -0.047757124 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034750816 -13.641714 -6868.8279 -6872.7124 -2766.4358 823.72632 0.0063374175 0.00026938921 -13.641714 -6868.8279 -6872.7124 -2766.4358 823.72632 0.0063374175 0.00026938921 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034783701 -13.64171 -8579.8223 -8581.0927 -4516.361 825.4255 0.033350834 -0.0088804784 -13.64171 -8579.8223 -8581.0927 -4516.361 825.4255 0.033350834 -0.0088804784 Loop time of 5.3e-07 on 1 procs for 0 steps with 36 atoms 188.7% 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 | | 5.3e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034710976 -13.64168 -10281.729 -10283.514 -6253.7672 821.55525 0.014485201 0.015344905 -13.64168 -10281.729 -10283.514 -6253.7672 821.55525 0.014485201 0.015344905 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0041446861 -13.641646 -11977.327 -11982.176 -7983.2578 821.95897 0.023786288 -0.0072683126 -13.641646 -11977.327 -11982.176 -7983.2578 821.95897 0.023786288 -0.0072683126 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.003481513 -13.641623 -13676.032 -13676.073 -9711.983 825.13483 -0.026382237 0.036946196 -13.641623 -13676.032 -13676.073 -9711.983 825.13483 -0.026382237 0.036946196 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034757457 -13.641585 -15363.92 -15364.99 -11434.329 820.39926 0.010054439 0.0066772009 -13.641585 -15363.92 -15364.99 -11434.329 820.39926 0.010054439 0.0066772009 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034730364 -13.641535 -17044.015 -17046.71 -13148.994 816.65663 -0.027556471 -0.002599794 -13.641535 -17044.015 -17046.71 -13148.994 816.65663 -0.027556471 -0.002599794 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.003477267 -13.641487 -18717.346 -18721.064 -14862.227 816.80036 -0.057355861 -0.015990438 -13.641487 -18717.346 -18721.064 -14862.227 816.80036 -0.057355861 -0.015990438 Loop time of 8.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034772821 -13.641438 -20387.114 -20389.614 -16572.939 815.21172 -0.0088592774 -0.0078560077 -13.641438 -20387.114 -20389.614 -16572.939 815.21172 -0.0088592774 -0.0078560077 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034748149 -13.641376 -22048.106 -22050.025 -18273.171 813.23996 0.027452957 0.02483601 -13.641376 -22048.106 -22050.025 -18273.171 813.23996 0.027452957 0.02483601 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0034767863 -13.641307 -23703.124 -23705.972 -19964.647 813.11524 0.024307276 -0.013829862 -13.641307 -23703.124 -23705.972 -19964.647 813.11524 0.024307276 -0.013829862 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0036667147 -13.641241 -25354.508 -25356.96 -21653.215 811.8628 -0.04287828 0.0020302705 -13.641241 -25354.508 -25356.96 -21653.215 811.8628 -0.04287828 0.0020302705 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0039565464 -13.641172 -27000.142 -27002.502 -23334.707 810.81094 0.065773303 0.038516365 -13.641172 -27000.142 -27002.502 -23334.707 810.81094 0.065773303 0.038516365 Loop time of 8.41e-07 on 1 procs for 0 steps with 36 atoms 356.7% 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 | | 8.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0042352239 -13.641088 -28641.245 -28642.831 -25011.973 809.39618 0.01344388 0.0089583885 -13.641088 -28641.245 -28642.831 -25011.973 809.39618 0.01344388 0.0089583885 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.004514075 -13.640999 -30274.056 -30276.585 -26683.867 807.98778 0.048226834 0.019773762 -13.640999 -30274.056 -30276.585 -26683.867 807.98778 0.048226834 0.019773762 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0047961215 -13.640918 -31902.734 -31905.823 -28351.218 807.41025 -0.011118589 -0.015656447 -13.640918 -31902.734 -31905.823 -28351.218 807.41025 -0.011118589 -0.015656447 Loop time of 5.3e-07 on 1 procs for 0 steps with 36 atoms 188.7% 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 | | 5.3e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.0050787545 -13.640821 -33527.249 -33528.922 -30010.888 806.53537 0.030009555 -0.0020766733 -13.640821 -33527.249 -33528.922 -30010.888 806.53537 0.030009555 -0.0020766733 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 682 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0.005354492 -13.640721 -35146.91 -35148.523 -31668.013 806.87279 -0.02149269 0.0015966495 -13.640721 -35146.91 -35148.523 -31668.013 806.87279 -0.02149269 0.0015966495 Loop time of 7.32e-07 on 1 procs for 0 steps with 36 atoms 136.6% 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 | | 7.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 308.90893426298850954 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 682 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 682 0 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025887 -0.063432037 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025887 -0.063432037 683 0 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025887 -0.063432037 -13.641743 -1712.3017 -1716.7982 2502.3731 827.35835 0.015025887 -0.063432037 Loop time of 0.052389 on 1 procs for 1 steps with 36 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 = -13.6417433309376 -13.6417433309376 -13.6417433309376 Force two-norm initial, final = 0.51051576 0.51051576 Force max component initial, final = 0.35358221 0.35358221 Final line search alpha, max atom move = 1.1047643e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04642 | 0.04642 | 0.04642 | 0.0 | 88.61 Bond | 7.786e-06 | 7.786e-06 | 7.786e-06 | 0.0 | 0.01 Kspace | 0.00010339 | 0.00010339 | 0.00010339 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025583 | 0.0025583 | 0.0025583 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.693e-06 | 7.693e-06 | 7.693e-06 | 0.0 | 0.01 Other | | 0.003292 | | | 6.28 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 683 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 683 0.0034777253 -13.641743 -1712.3017 -1716.7982 2502.3727 827.35835 0.015045015 -0.063420708 -13.641743 -1712.3017 -1716.7982 2502.3727 827.35835 0.015045015 -0.063420708 721 0.0036333107 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064383058 0.016322179 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064383058 0.016322179 Loop time of 0.241511 on 1 procs for 38 steps with 36 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 = -13.6417433309376 -13.641743667959 -13.6417435454894 Force two-norm initial, final = 0.010031471 0.0097784606 Force max component initial, final = 0.0034777253 0.0036333107 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22666 | 0.22666 | 0.22666 | 0.0 | 93.85 Bond | 5.1953e-05 | 5.1953e-05 | 5.1953e-05 | 0.0 | 0.02 Kspace | 0.0005159 | 0.0005159 | 0.0005159 | 0.0 | 0.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013312 | 0.013312 | 0.013312 | 0.0 | 5.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009731 | | | 0.40 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0063859437 -13.64073 33909.896 33908.27 38919.91 847.14447 0.0028695672 -0.042261538 -13.64073 33909.896 33908.27 38919.91 847.14447 0.0028695672 -0.042261538 Loop time of 8.62e-07 on 1 procs for 0 steps with 36 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0060796332 -13.640827 32076.154 32072.963 37041.307 844.46112 -0.015609606 0.0028092727 -13.640827 32076.154 32072.963 37041.307 844.46112 -0.015609606 0.0028092727 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0057755304 -13.640921 30245.79 30243.52 35168.62 845.90442 -0.045232909 0.029952018 -13.640921 30245.79 30243.52 35168.62 845.90442 -0.045232909 0.029952018 Loop time of 1.292e-06 on 1 procs for 0 steps with 36 atoms 309.6% 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 | | 1.292e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0054700222 -13.641019 28422.588 28419.172 33302.513 843.99658 0.073232633 -0.03384422 -13.641019 28422.588 28419.172 33302.513 843.99658 0.073232633 -0.03384422 Loop time of 1.353e-06 on 1 procs for 0 steps with 36 atoms 517.4% 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 | | 1.353e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0051597305 -13.6411 26604.369 26603.486 31448.724 840.8806 -0.015597801 0.027712417 -13.6411 26604.369 26603.486 31448.724 840.8806 -0.015597801 0.027712417 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 atoms 241.5% 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0048663568 -13.641173 24795.993 24792.418 29596.331 841.59152 -0.047089909 0.028902241 -13.641173 24795.993 24792.418 29596.331 841.59152 -0.047089909 0.028902241 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 380.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0045602346 -13.641254 22987.017 22985.323 27747.905 842.22835 -0.0064449447 -0.035706969 -13.641254 22987.017 22985.323 27747.905 842.22835 -0.0064449447 -0.035706969 Loop time of 1.473e-06 on 1 procs for 0 steps with 36 atoms 271.6% 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 | | 1.473e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0043119475 -13.641328 21185.608 21183.311 25906.193 839.37479 -0.052384412 -0.019845667 -13.641328 21185.608 21183.311 25906.193 839.37479 -0.052384412 -0.019845667 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 190.1% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.004150522 -13.641386 19391.729 19389.457 24071.945 836.84484 0.011402367 0.013765863 -13.641386 19391.729 19389.457 24071.945 836.84484 0.011402367 0.013765863 Loop time of 1.093e-06 on 1 procs for 0 steps with 36 atoms 183.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.093e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0039896162 -13.641444 17603.106 17601.001 22240.888 838.75316 0.044405641 -0.0039848973 -13.641444 17603.106 17601.001 22240.888 838.75316 0.044405641 -0.0039848973 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0038267225 -13.641503 15817.864 15815.446 20414.247 837.75987 -0.041451341 0.048113005 -13.641503 15817.864 15815.446 20414.247 837.75987 -0.041451341 0.048113005 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0038121586 -13.641545 14039.475 14036.877 18597.148 834.27003 -0.0059127244 -0.058816605 -13.641545 14039.475 14036.877 18597.148 834.27003 -0.0059127244 -0.058816605 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036472959 -13.641588 12266.54 12265.72 16784.049 835.5951 -0.0092945997 -0.024621041 -13.641588 12266.54 12265.72 16784.049 835.5951 -0.0092945997 -0.024621041 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0038084146 -13.641632 10499.313 10495.814 14981.71 835.16487 -0.041012681 -0.025273033 -13.641632 10499.313 10495.814 14981.71 835.16487 -0.041012681 -0.025273033 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 190.1% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.003479295 -13.641663 8735.9009 8734.6892 13180.307 832.51274 0.017571243 0.018313353 -13.641663 8735.9009 8734.6892 13180.307 832.51274 0.017571243 0.018313353 Loop time of 1.232e-06 on 1 procs for 0 steps with 36 atoms 243.5% 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 | | 1.232e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.003806581 -13.641686 6981.7243 6979.022 11387.129 830.91098 -0.010319914 -0.02424241 -13.641686 6981.7243 6979.022 11387.129 830.91098 -0.010319914 -0.02424241 Loop time of 1.473e-06 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.473e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036415561 -13.641707 5231.9801 5229.3649 9597.0541 830.8257 -0.027524492 -0.015007101 -13.641707 5231.9801 5229.3649 9597.0541 830.8257 -0.027524492 -0.015007101 Loop time of 8.81e-07 on 1 procs for 0 steps with 36 atoms 340.5% 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 | | 8.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036389369 -13.641726 3485.4084 3483.19 7813.3351 830.58322 -0.0039838483 -0.0051337281 -13.641726 3485.4084 3483.19 7813.3351 830.58322 -0.0039838483 -0.0051337281 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 atoms 269.8% 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 | | 1.112e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0038024628 -13.641735 1746.3567 1744.4502 6034.65 828.51138 0.0095636127 0.032250906 -13.641735 1746.3567 1744.4502 6034.65 828.51138 0.0095636127 0.032250906 Loop time of 1.162e-06 on 1 procs for 0 steps with 36 atoms 258.2% 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 | | 1.162e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036385347 -13.641741 12.818326 11.030383 4262.7963 826.58727 -0.022651033 -0.0029152188 -13.641741 12.818326 11.030383 4262.7963 826.58727 -0.022651033 -0.0029152188 Loop time of 1.262e-06 on 1 procs for 0 steps with 36 atoms 396.2% 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 | | 1.262e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037974214 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386475 0.016321955 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386475 0.016321955 Loop time of 1.232e-06 on 1 procs for 0 steps with 36 atoms 324.7% 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 | | 1.232e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037965859 -13.641747 -3439.2293 -3439.155 738.77082 827.09469 0.049709889 0.0019392101 -13.641747 -3439.2293 -3439.155 738.77082 827.09469 0.049709889 0.0019392101 Loop time of 1.092e-06 on 1 procs for 0 steps with 36 atoms 457.9% 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 | | 1.092e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037945995 -13.641733 -5157.1552 -5160.1854 -1018.4732 824.62341 -0.03168366 -0.015545681 -13.641733 -5157.1552 -5160.1854 -1018.4732 824.62341 -0.03168366 -0.015545681 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036271037 -13.641714 -6869.1379 -6873.0538 -2765.9577 823.70846 -0.055695686 0.00020517997 -13.641714 -6869.1379 -6873.0538 -2765.9577 823.70846 -0.055695686 0.00020517997 Loop time of 1.132e-06 on 1 procs for 0 steps with 36 atoms 353.4% 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 | | 1.132e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037916317 -13.64171 -8580.0889 -8581.4015 -4515.9429 825.44646 0.00078130973 0.03570668 -13.64171 -8580.0889 -8581.4015 -4515.9429 825.44646 0.00078130973 0.03570668 Loop time of 1.283e-06 on 1 procs for 0 steps with 36 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.003788718 -13.641681 -10282.082 -10283.831 -6253.4481 821.53611 -0.007473776 0.025576197 -13.641681 -10282.082 -10283.831 -6253.4481 821.53611 -0.007473776 0.025576197 Loop time of 1.182e-06 on 1 procs for 0 steps with 36 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 | | 1.182e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037910393 -13.641646 -11977.73 -11982.442 -7982.9079 821.95968 0.018391176 -0.0055274589 -13.641646 -11977.73 -11982.442 -7982.9079 821.95968 0.018391176 -0.0055274589 Loop time of 1.033e-06 on 1 procs for 0 steps with 36 atoms 290.4% 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 | | 1.033e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037888002 -13.641622 -13676.334 -13676.251 -9711.4831 825.101 0.021189618 0.0012006038 -13.641622 -13676.334 -13676.251 -9711.4831 825.101 0.021189618 0.0012006038 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 376.6% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037884271 -13.641585 -15364.254 -15365.247 -11433.898 820.37023 -0.023943407 -0.041322886 -13.641585 -15364.254 -15365.247 -11433.898 820.37023 -0.023943407 -0.041322886 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 atoms 359.7% 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 | | 1.112e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036236055 -13.641535 -17044.263 -17047.018 -13148.567 816.68615 -0.04436992 -0.012381861 -13.641535 -17044.263 -17047.018 -13148.567 816.68615 -0.04436992 -0.012381861 Loop time of 1.102e-06 on 1 procs for 0 steps with 36 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 | | 1.102e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036233461 -13.641487 -18717.587 -18721.45 -14861.891 816.83806 -0.011305054 0.036335712 -13.641487 -18717.587 -18721.45 -14861.891 816.83806 -0.011305054 0.036335712 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 395.3% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.00362075 -13.641437 -20387.384 -20389.869 -16572.501 815.17453 -0.048747744 0.016215094 -13.641437 -20387.384 -20389.869 -16572.501 815.17453 -0.048747744 0.016215094 Loop time of 1.332e-06 on 1 procs for 0 steps with 36 atoms 375.4% 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 | | 1.332e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.003621164 -13.641376 -22048.535 -22050.375 -18272.824 813.20918 0.019605817 0.023529214 -13.641376 -22048.535 -22050.375 -18272.824 813.20918 0.019605817 0.023529214 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 321.9% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0036211963 -13.641307 -23703.535 -23706.25 -19964.251 813.11505 -0.028193135 -0.0028299444 -13.641307 -23703.535 -23706.25 -19964.251 813.11505 -0.028193135 -0.0028299444 Loop time of 1.132e-06 on 1 procs for 0 steps with 36 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0037815062 -13.641241 -25354.889 -25357.149 -21652.797 811.8467 0.030880533 -0.011978723 -13.641241 -25354.889 -25357.149 -21652.797 811.8467 0.030880533 -0.011978723 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 atoms 277.3% 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0040404881 -13.641173 -27000.544 -27002.848 -23334.329 810.751 -0.0059433566 0.028765666 -13.641173 -27000.544 -27002.848 -23334.329 810.751 -0.0059433566 0.028765666 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0043207003 -13.641089 -28641.495 -28643.137 -25011.557 809.38426 -0.014208037 0.0065216495 -13.641089 -28641.495 -28643.137 -25011.557 809.38426 -0.014208037 0.0065216495 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.00459991 -13.640999 -30274.441 -30276.906 -26683.459 808.05192 0.025630752 0.022281194 -13.640999 -30274.441 -30276.906 -26683.459 808.05192 0.025630752 0.022281194 Loop time of 1.393e-06 on 1 procs for 0 steps with 36 atoms 287.2% 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 | | 1.393e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0048800333 -13.640918 -31902.962 -31906.108 -28350.695 807.4004 0.019654561 -0.0087902894 -13.640918 -31902.962 -31906.108 -28350.695 807.4004 0.019654561 -0.0087902894 Loop time of 1.633e-06 on 1 procs for 0 steps with 36 atoms 306.2% 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 | | 1.633e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0051655718 -13.640821 -33527.474 -33529.176 -30010.4 806.51236 -0.0065247873 0.025812984 -13.640821 -33527.474 -33529.176 -30010.4 806.51236 -0.0065247873 0.025812984 Loop time of 1.493e-06 on 1 procs for 0 steps with 36 atoms 468.9% 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 | | 1.493e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 721 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0.0054402786 -13.640721 -35147.152 -35148.922 -31667.65 806.90628 -0.023622092 0.038475545 -13.640721 -35147.152 -35148.922 -31667.65 806.90628 -0.023622092 0.038475545 Loop time of 1.723e-06 on 1 procs for 0 steps with 36 atoms 290.2% 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 | | 1.723e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.00066122388176382 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 721 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 721 0 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386448 0.016321953 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386448 0.016321953 722 0 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386446 0.016321955 -13.641744 -1712.6249 -1717.0771 2502.7 827.3367 -0.0064386446 0.016321955 Loop time of 0.0544171 on 1 procs for 1 steps with 36 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 = -13.6417435453079 -13.6417435453079 -13.6417435453079 Force two-norm initial, final = 0.51058719 0.51058719 Force max component initial, final = 0.35362841 0.35362841 Final line search alpha, max atom move = 1.1046199e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048225 | 0.048225 | 0.048225 | 0.0 | 88.62 Bond | 2.9044e-05 | 2.9044e-05 | 2.9044e-05 | 0.0 | 0.05 Kspace | 0.00017699 | 0.00017699 | 0.00017699 | 0.0 | 0.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030556 | 0.0030556 | 0.0030556 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.1139e-05 | 2.1139e-05 | 2.1139e-05 | 0.0 | 0.04 Other | | 0.00291 | | | 5.35 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 722 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 722 0.0037974214 -13.641744 -1712.6249 -1717.0771 2502.6997 827.3367 -0.0064379283 0.016320205 -13.641744 -1712.6249 -1717.0771 2502.6997 827.3367 -0.0064379283 0.016320205 773 0.0043732292 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208289 0.0041521513 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208289 0.0041521513 Loop time of 0.378491 on 1 procs for 51 steps with 36 atoms 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417435453079 -13.6417438217291 -13.641743599418 Force two-norm initial, final = 0.0098821464 0.0096677486 Force max component initial, final = 0.0037974214 0.0043732292 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 51 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35249 | 0.35249 | 0.35249 | 0.0 | 93.13 Bond | 0.00017813 | 0.00017813 | 0.00017813 | 0.0 | 0.05 Kspace | 0.001176 | 0.001176 | 0.001176 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021786 | 0.021786 | 0.021786 | 0.0 | 5.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00286 | | | 0.76 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0064744265 -13.64073 33909.46 33907.882 38920.343 847.17224 -0.0065187448 0.0017639006 -13.64073 33909.46 33907.882 38920.343 847.17224 -0.0065187448 0.0017639006 Loop time of 1.302e-06 on 1 procs for 0 steps with 36 atoms 230.4% 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 | | 1.302e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0061679352 -13.640827 32075.796 32072.549 37041.855 844.50155 0.03127821 -0.041012837 -13.640827 32075.796 32072.549 37041.855 844.50155 0.03127821 -0.041012837 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0058655054 -13.640921 30245.394 30243.232 35169.16 845.92157 -0.016670589 0.039196856 -13.640921 30245.394 30243.232 35169.16 845.92157 -0.016670589 0.039196856 Loop time of 1.243e-06 on 1 procs for 0 steps with 36 atoms 482.7% 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 | | 1.243e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0055610423 -13.641018 28422.233 28418.838 33302.92 843.9921 0.0076051723 0.031391923 -13.641018 28422.233 28418.838 33302.92 843.9921 0.0076051723 0.031391923 Loop time of 1.202e-06 on 1 procs for 0 steps with 36 atoms 249.6% 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 | | 1.202e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0052522233 -13.6411 26603.893 26603.055 31449.063 840.9071 0.038030709 -0.019863313 -13.6411 26603.893 26603.055 31449.063 840.9071 0.038030709 -0.019863313 Loop time of 1.343e-06 on 1 procs for 0 steps with 36 atoms 223.4% 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 | | 1.343e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0049570683 -13.641173 24795.634 24791.995 29596.842 841.61049 -0.0096502272 0.022671228 -13.641173 24795.634 24791.995 29596.842 841.61049 -0.0096502272 0.022671228 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 369.5% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0046495959 -13.641254 22986.682 22985.049 27748.492 842.2545 -0.010614 -0.02625478 -13.641254 22986.682 22985.049 27748.492 842.2545 -0.010614 -0.02625478 Loop time of 1.182e-06 on 1 procs for 0 steps with 36 atoms 253.8% 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 | | 1.182e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0043351685 -13.641328 21185.14 21182.975 25906.699 839.36611 0.028297526 -0.035853277 -13.641328 21185.14 21182.975 25906.699 839.36611 0.028297526 -0.035853277 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 383.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044934475 -13.641386 19391.348 19389.055 24072.412 836.85422 0.016295246 -0.027204756 -13.641386 19391.348 19389.055 24072.412 836.85422 0.016295246 -0.027204756 Loop time of 9.51e-07 on 1 procs for 0 steps with 36 atoms 315.5% 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 | | 9.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044739936 -13.641443 17602.771 17600.709 22241.406 838.75602 -0.010833329 0.020957246 -13.641443 17602.771 17600.709 22241.406 838.75602 -0.010833329 0.020957246 Loop time of 1.222e-06 on 1 procs for 0 steps with 36 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044506765 -13.641504 15817.515 15815.022 20414.77 837.7448 -0.06714871 -0.024166686 -13.641504 15817.515 15815.022 20414.77 837.7448 -0.06714871 -0.024166686 Loop time of 1.193e-06 on 1 procs for 0 steps with 36 atoms 251.5% 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 | | 1.193e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044602756 -13.641545 14039.09 14036.488 18597.689 834.3017 -0.025903175 -0.030634601 -13.641545 14039.09 14036.488 18597.689 834.3017 -0.025903175 -0.030634601 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 atoms 311.9% 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 | | 9.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044513437 -13.641587 12266.262 12265.435 16784.612 835.58597 0.025441567 -0.070117263 -13.641587 12266.262 12265.435 16784.612 835.58597 0.025441567 -0.070117263 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 315.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0032824749 -13.641631 10498.902 10495.521 14982.156 835.16565 0.018452844 -0.036908874 -13.641631 10498.902 10495.521 14982.156 835.16565 0.018452844 -0.036908874 Loop time of 1.223e-06 on 1 procs for 0 steps with 36 atoms 327.1% 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 | | 1.223e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044394541 -13.641663 8735.4369 8734.2837 13180.677 832.53199 -0.028163731 0.0072472612 -13.641663 8735.4369 8734.2837 13180.677 832.53199 -0.028163731 0.0072472612 Loop time of 1.402e-06 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 1.402e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044457398 -13.641686 6981.3616 6978.6695 11387.566 830.9216 -0.009612382 0.023619955 -13.641686 6981.3616 6978.6695 11387.566 830.9216 -0.009612382 0.023619955 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 344.0% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0032555627 -13.641707 5231.5373 5228.9347 9597.4588 830.76547 0.0082740331 0.014162277 -13.641707 5231.5373 5228.9347 9597.4588 830.76547 0.0082740331 0.014162277 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 193.8% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.003250143 -13.641726 3485.0485 3482.8373 7813.8429 830.58888 -0.046829604 0.0058476009 -13.641726 3485.0485 3482.8373 7813.8429 830.58888 -0.046829604 0.0058476009 Loop time of 1.392e-06 on 1 procs for 0 steps with 36 atoms 287.4% 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 | | 1.392e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0032506543 -13.641735 1745.9795 1744.1097 6035.0061 828.45818 0.04651924 -0.059762166 -13.641735 1745.9795 1744.1097 6035.0061 828.45818 0.04651924 -0.059762166 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0032369062 -13.641741 12.479799 10.63925 4263.1761 826.60308 -0.0011547378 -0.029469452 -13.641741 12.479799 10.63925 4263.1761 826.60308 -0.0011547378 -0.029469452 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 287.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0043732305 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029207652 0.0041521497 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029207652 0.0041521497 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0043705764 -13.641747 -3439.6582 -3439.5422 739.2465 827.0402 -0.013682882 -0.0081729985 -13.641747 -3439.6582 -3439.5422 739.2465 827.0402 -0.013682882 -0.0081729985 Loop time of 1.172e-06 on 1 procs for 0 steps with 36 atoms 256.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.172e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0043685658 -13.641734 -5157.5207 -5160.565 -1018.0963 824.63016 -0.0027748851 0.014730344 -13.641734 -5157.5207 -5160.565 -1018.0963 824.63016 -0.0027748851 0.014730344 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 308.6% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.004349291 -13.641714 -6869.4645 -6873.3659 -2765.4052 823.66238 -0.00062919888 -0.059363605 -13.641714 -6869.4645 -6873.3659 -2765.4052 823.66238 -0.00062919888 -0.059363605 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 340.1% 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 | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0043297994 -13.641711 -8580.4576 -8581.799 -4515.4585 825.41457 0.044428368 -0.024249562 -13.641711 -8580.4576 -8581.799 -4515.4585 825.41457 0.044428368 -0.024249562 Loop time of 1.583e-06 on 1 procs for 0 steps with 36 atoms 315.9% 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 | | 1.583e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.004342005 -13.641681 -10282.45 -10284.214 -6252.9958 821.4796 -0.042268437 0.028963392 -13.641681 -10282.45 -10284.214 -6252.9958 821.4796 -0.042268437 0.028963392 Loop time of 1.262e-06 on 1 procs for 0 steps with 36 atoms 237.7% 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 | | 1.262e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0031621273 -13.641646 -11978.067 -11982.844 -7982.4233 822.03109 -0.010872022 0.053969324 -13.641646 -11978.067 -11982.844 -7982.4233 822.03109 -0.010872022 0.053969324 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0042900061 -13.641622 -13676.667 -13676.663 -9710.9781 825.10591 -0.0053484994 -0.030959685 -13.641622 -13676.667 -13676.663 -9710.9781 825.10591 -0.0053484994 -0.030959685 Loop time of 8.51e-07 on 1 procs for 0 steps with 36 atoms 235.0% 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 | | 8.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0031381501 -13.641585 -15364.528 -15365.539 -11433.35 820.32428 -0.014109355 0.023526767 -13.641585 -15364.528 -15365.539 -11433.35 820.32428 -0.014109355 0.023526767 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 393.7% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.003134781 -13.641535 -17044.58 -17047.352 -13148.071 816.65765 0.035192237 -0.037227872 -13.641535 -17044.58 -17047.352 -13148.071 816.65765 0.035192237 -0.037227872 Loop time of 1.553e-06 on 1 procs for 0 steps with 36 atoms 322.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.553e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0031102501 -13.641486 -18717.948 -18721.739 -14861.292 816.82328 0.010974165 0.0056401799 -13.641486 -18717.948 -18721.739 -14861.292 816.82328 0.010974165 0.0056401799 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0054200886 -13.641437 -20387.683 -20390.294 -16572.059 815.17896 0.030514986 0.023315346 -13.641437 -20387.683 -20390.294 -16572.059 815.17896 0.030514986 0.023315346 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 443.5% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0042589112 -13.641376 -22048.868 -22050.74 -18272.378 813.22635 -0.01279952 0.045508065 -13.641376 -22048.868 -22050.74 -18272.378 813.22635 -0.01279952 0.045508065 Loop time of 1.292e-06 on 1 procs for 0 steps with 36 atoms 309.6% 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 | | 1.292e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0042427538 -13.641307 -23703.852 -23706.641 -19963.844 813.06506 -0.012222238 0.036700121 -13.641307 -23703.852 -23706.641 -19963.844 813.06506 -0.012222238 0.036700121 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 308.6% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0053842678 -13.641241 -25355.199 -25357.547 -21652.359 811.82468 -0.036809792 0.0038406645 -13.641241 -25355.199 -25357.547 -21652.359 811.82468 -0.036809792 0.0038406645 Loop time of 1.052e-06 on 1 procs for 0 steps with 36 atoms 285.2% 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 | | 1.052e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0042151595 -13.641173 -27000.844 -27003.223 -23333.922 810.768 0.036503734 -0.036748991 -13.641173 -27000.844 -27003.223 -23333.922 810.768 0.036503734 -0.036748991 Loop time of 1.152e-06 on 1 procs for 0 steps with 36 atoms 347.2% 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 | | 1.152e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0053824319 -13.641088 -28641.865 -28643.498 -25011.081 809.37218 0.0039159267 -0.037324949 -13.641088 -28641.865 -28643.498 -25011.081 809.37218 0.0039159267 -0.037324949 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 atoms 518.8% 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 | | 7.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0044650048 -13.640999 -30274.754 -30277.178 -26683 808.02319 0.051203826 -0.038974301 -13.640999 -30274.754 -30277.178 -26683 808.02319 0.051203826 -0.038974301 Loop time of 1.203e-06 on 1 procs for 0 steps with 36 atoms 332.5% 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 | | 1.203e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0047458966 -13.640918 -31903.312 -31906.413 -28350.221 807.33334 -0.021022826 0.0010818739 -13.640918 -31903.312 -31906.413 -28350.221 807.33334 -0.021022826 0.0010818739 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 299.4% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0053638874 -13.640821 -33527.893 -33529.526 -30010.019 806.51624 -0.036555742 -0.017434386 -13.640821 -33527.893 -33529.526 -30010.019 806.51624 -0.036555742 -0.017434386 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 atoms 389.1% 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 | | 7.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 773 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0.0053050274 -13.640721 -35147.58 -35149.29 -31667.245 806.91371 -0.011853406 -0.060424322 -13.640721 -35147.58 -35149.29 -31667.245 806.91371 -0.011853406 -0.060424322 Loop time of 8.22e-07 on 1 procs for 0 steps with 36 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.10263408254388651 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 773 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 773 0 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208206 0.004152151 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208206 0.004152151 774 0 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208236 0.0041521505 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029208236 0.0041521505 Loop time of 0.0550557 on 1 procs for 1 steps with 36 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 = -13.6417435992111 -13.6417435992111 -13.6417435992111 Force two-norm initial, final = 0.51069494 0.51069494 Force max component initial, final = 0.35370179 0.35370179 Final line search alpha, max atom move = 1.1043908e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.048305 | 0.048305 | 0.048305 | 0.0 | 87.74 Bond | 2.5418e-05 | 2.5418e-05 | 2.5418e-05 | 0.0 | 0.05 Kspace | 0.00017457 | 0.00017457 | 0.00017457 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034981 | 0.0034981 | 0.0034981 | 0.0 | 6.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9234e-05 | 1.9234e-05 | 1.9234e-05 | 0.0 | 0.03 Other | | 0.003033 | | | 5.51 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 774 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 774 0.00437323 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029325285 0.0041522811 -13.641744 -1713.0116 -1717.5153 2503.219 827.37405 -0.00029325285 0.0041522811 807 0.0031082114 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179233 0.024006879 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179233 0.024006879 Loop time of 0.236008 on 1 procs for 33 steps with 36 atoms 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.641743599625 -13.6417437567755 -13.6417437449117 Force two-norm initial, final = 0.0097101267 0.0092309599 Force max component initial, final = 0.00437323 0.0031082114 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 33 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21703 | 0.21703 | 0.21703 | 0.0 | 91.96 Bond | 0.00011505 | 0.00011505 | 0.00011505 | 0.0 | 0.05 Kspace | 0.00075282 | 0.00075282 | 0.00075282 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016004 | 0.016004 | 0.016004 | 0.0 | 6.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002105 | | | 0.89 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0063512493 -13.640731 33909.1 33907.518 38920.746 847.10349 -0.060018495 -0.061763109 -13.640731 33909.1 33907.518 38920.746 847.10349 -0.060018495 -0.061763109 Loop time of 1.242e-06 on 1 procs for 0 steps with 36 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 | | 1.242e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0060456644 -13.640827 32075.385 32072.221 37042.174 844.50793 -0.020272135 0.032502047 -13.640827 32075.385 32072.221 37042.174 844.50793 -0.020272135 0.032502047 Loop time of 9.71e-07 on 1 procs for 0 steps with 36 atoms 206.0% 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 | | 9.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0057421353 -13.640921 30245.057 30242.845 35169.503 845.91668 0.010614081 -0.016711151 -13.640921 30245.057 30242.845 35169.503 845.91668 0.010614081 -0.016711151 Loop time of 8.41e-07 on 1 procs for 0 steps with 36 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0054372136 -13.641018 28421.972 28418.541 33303.425 843.96685 -0.018419294 -0.010821091 -13.641018 28421.972 28418.541 33303.425 843.96685 -0.018419294 -0.010821091 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0051279803 -13.6411 26603.707 26602.789 31449.606 840.91833 0.0118634 0.045219075 -13.6411 26603.707 26602.789 31449.606 840.91833 0.0118634 0.045219075 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0048345006 -13.641174 24795.318 24791.699 29597.254 841.55469 -0.012733087 -0.032693499 -13.641174 24795.318 24791.699 29597.254 841.55469 -0.012733087 -0.032693499 Loop time of 8.31e-07 on 1 procs for 0 steps with 36 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0045255674 -13.641254 22986.312 22984.632 27748.812 842.21655 -0.020862835 -0.0343985 -13.641254 22986.312 22984.632 27748.812 842.21655 -0.020862835 -0.0343985 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 199.6% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0042445312 -13.641328 21184.884 21182.618 25907.151 839.3668 -0.03432539 0.090278516 -13.641328 21184.884 21182.618 25907.151 839.3668 -0.03432539 0.090278516 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 214.6% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040135822 -13.641386 19391.033 19388.735 24072.862 836.83519 1.7340241e-05 -0.012926646 -13.641386 19391.033 19388.735 24072.862 836.83519 1.7340241e-05 -0.012926646 Loop time of 1.222e-06 on 1 procs for 0 steps with 36 atoms 245.5% 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 | | 1.222e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0042292423 -13.641444 17602.339 17600.364 22241.782 838.69722 0.031982679 0.05471494 -13.641444 17602.339 17600.364 22241.782 838.69722 0.031982679 0.05471494 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0042046941 -13.641504 15817.168 15814.821 20415.124 837.80588 -0.02593956 -0.0041453876 -13.641504 15817.168 15814.821 20415.124 837.80588 -0.02593956 -0.0041453876 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0035283266 -13.641545 14038.745 14036.198 18597.991 834.21527 -0.0023252347 -0.031927707 -13.641545 14038.745 14036.198 18597.991 834.21527 -0.0023252347 -0.031927707 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 114.7% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0033625111 -13.641588 12265.885 12265.038 16784.908 835.58806 0.050465879 -0.039572311 -13.641588 12265.885 12265.038 16784.908 835.58806 0.050465879 -0.039572311 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 344.4% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.003207181 -13.641632 10498.626 10495.101 14982.621 835.14682 0.023121334 0.051686203 -13.641632 10498.626 10495.101 14982.621 835.14682 0.023121334 0.051686203 Loop time of 8.62e-07 on 1 procs for 0 steps with 36 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0031753321 -13.641663 8735.1497 8734.0234 13181.15 832.50892 0.030951692 -0.032577405 -13.641663 8735.1497 8734.0234 13181.15 832.50892 0.030951692 -0.032577405 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0031807784 -13.641686 6981.0675 6978.3289 11388.043 830.94784 0.0014605585 0.039583856 -13.641686 6981.0675 6978.3289 11388.043 830.94784 0.0014605585 0.039583856 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0031490561 -13.641707 5231.2259 5228.5987 9597.9078 830.77015 -0.04782941 0.038455451 -13.641707 5231.2259 5228.5987 9597.9078 830.77015 -0.04782941 0.038455451 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 114.8% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0041609437 -13.641726 3484.7178 3482.5211 7814.2612 830.52024 -0.025254087 0.022523008 -13.641726 3484.7178 3482.5211 7814.2612 830.52024 -0.025254087 0.022523008 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0041618835 -13.641736 1745.5394 1743.6854 6035.4415 828.49584 -0.010811952 0.01114674 -13.641736 1745.5394 1743.6854 6035.4415 828.49584 -0.010811952 0.01114674 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0031293473 -13.641741 12.207978 10.32174 4263.7149 826.60128 -0.036346101 0.01264406 -13.641741 12.207978 10.32174 4263.7149 826.60128 -0.036346101 0.01264406 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 atoms 128.0% 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 | | 7.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0041264786 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179258 0.024006914 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179258 0.024006914 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.004122763 -13.641748 -3439.9404 -3439.8957 739.63176 827.05896 -0.053316508 0.033603605 -13.641748 -3439.9404 -3439.8957 739.63176 827.05896 -0.053316508 0.033603605 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0041182544 -13.641733 -5157.8469 -5160.8001 -1017.6328 824.63994 -0.076024954 -0.010357685 -13.641733 -5157.8469 -5160.8001 -1017.6328 824.63994 -0.076024954 -0.010357685 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0030840705 -13.641714 -6869.825 -6873.6892 -2764.9597 823.69416 0.043064661 -0.021246437 -13.641714 -6869.825 -6873.6892 -2764.9597 823.69416 0.043064661 -0.021246437 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0030613905 -13.64171 -8580.7201 -8581.9442 -4514.9095 825.40012 0.0201692 0.018743817 -13.64171 -8580.7201 -8581.9442 -4514.9095 825.40012 0.0201692 0.018743817 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0030738203 -13.641681 -10282.799 -10284.527 -6252.514 821.53262 0.023998847 -0.0033857464 -13.641681 -10282.799 -10284.527 -6252.514 821.53262 0.023998847 -0.0033857464 Loop time of 1.022e-06 on 1 procs for 0 steps with 36 atoms 293.5% 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 | | 1.022e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040714143 -13.641646 -11978.45 -11983.152 -7981.9687 821.94099 0.01641603 -0.0018483514 -13.641646 -11978.45 -11983.152 -7981.9687 821.94099 0.01641603 -0.0018483514 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040421252 -13.641622 -13677.015 -13676.946 -9710.6128 825.09001 -0.016474676 -0.027628773 -13.641622 -13677.015 -13676.946 -9710.6128 825.09001 -0.016474676 -0.027628773 Loop time of 9.91e-07 on 1 procs for 0 steps with 36 atoms 201.8% 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 | | 9.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0030291858 -13.641585 -15364.847 -15365.935 -11432.95 820.34222 -0.0057103104 0.004015557 -13.641585 -15364.847 -15365.935 -11432.95 820.34222 -0.0057103104 0.004015557 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040458265 -13.641535 -17044.985 -17047.702 -13147.701 816.64119 -0.010335105 -0.020725782 -13.641535 -17044.985 -17047.702 -13147.701 816.64119 -0.010335105 -0.020725782 Loop time of 1.322e-06 on 1 procs for 0 steps with 36 atoms 378.2% 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 | | 1.322e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040217847 -13.641486 -18718.26 -18722.049 -14860.798 816.80119 -0.033263602 -0.029107803 -13.641486 -18718.26 -18722.049 -14860.798 816.80119 -0.033263602 -0.029107803 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 266.0% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0040097497 -13.641437 -20388.036 -20390.538 -16571.515 815.10828 -0.022181365 0.000202873 -13.641437 -20388.036 -20390.538 -16571.515 815.10828 -0.022181365 0.000202873 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0031515255 -13.641377 -22049.167 -22051.076 -18271.93 813.17235 0.003930702 -0.051890124 -13.641377 -22049.167 -22051.076 -18271.93 813.17235 0.003930702 -0.051890124 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0039897055 -13.641307 -23704.217 -23706.944 -19963.425 813.06399 0.01766899 -0.045412073 -13.641307 -23704.217 -23706.944 -19963.425 813.06399 0.01766899 -0.045412073 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.003972354 -13.641241 -25355.544 -25357.854 -21651.926 811.81142 -0.054581318 -0.039265833 -13.641241 -25355.544 -25357.854 -21651.926 811.81142 -0.054581318 -0.039265833 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0039928774 -13.641173 -27001.163 -27003.552 -23333.518 810.76769 0.0050072131 -0.028106869 -13.641173 -27001.163 -27003.552 -23333.518 810.76769 0.0050072131 -0.028106869 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0042724865 -13.641088 -28642.117 -28643.781 -25010.665 809.36172 -0.034985888 0.043184042 -13.641088 -28642.117 -28643.781 -25010.665 809.36172 -0.034985888 0.043184042 Loop time of 1.162e-06 on 1 procs for 0 steps with 36 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 | | 1.162e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0045520451 -13.640999 -30275.014 -30277.499 -26682.482 808.02602 -0.0038856351 0.023570956 -13.640999 -30275.014 -30277.499 -26682.482 808.02602 -0.0038856351 0.023570956 Loop time of 9.21e-07 on 1 procs for 0 steps with 36 atoms 217.2% 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 | | 9.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0048324556 -13.640918 -31903.632 -31906.726 -28349.772 807.3491 -0.0079195534 0.0095814464 -13.640918 -31903.632 -31906.726 -28349.772 807.3491 -0.0079195534 0.0095814464 Loop time of 9.62e-07 on 1 procs for 0 steps with 36 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0051170349 -13.640821 -33528.167 -33529.848 -30009.573 806.50425 0.0046773288 -0.023661467 -13.640821 -33528.167 -33529.848 -30009.573 806.50425 0.0046773288 -0.023661467 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 224.5% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 807 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0.0053934639 -13.640721 -35147.813 -35149.554 -31666.728 806.87335 -0.048925155 0.0023621375 -13.640721 -35147.813 -35149.554 -31666.728 806.87335 -0.048925155 0.0023621375 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.17971917836376861 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 807 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 807 0 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179299 0.024006883 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179299 0.024006883 808 0 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179299 0.024006882 -13.641744 -1713.3393 -1717.8451 2503.6453 827.36918 -0.024179299 0.024006882 Loop time of 0.0642401 on 1 procs for 1 steps with 36 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 = -13.6417437449117 -13.6417437449117 -13.6417437449117 Force two-norm initial, final = 0.51078052 0.51078052 Force max component initial, final = 0.353762 0.353762 Final line search alpha, max atom move = 1.1042028e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056967 | 0.056967 | 0.056967 | 0.0 | 88.68 Bond | 1.0559e-05 | 1.0559e-05 | 1.0559e-05 | 0.0 | 0.02 Kspace | 0.00011002 | 0.00011002 | 0.00011002 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031353 | 0.0031353 | 0.0031353 | 0.0 | 4.88 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2614e-05 | 1.2614e-05 | 1.2614e-05 | 0.0 | 0.02 Other | | 0.004005 | | | 6.23 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 808 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 808 0.0041264787 -13.641744 -1713.3393 -1717.8451 2503.6451 827.36918 -0.024189578 0.024003948 -13.641744 -1713.3393 -1717.8451 2503.6451 827.36918 -0.024189578 0.024003948 846 0.0038980127 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090909052 0.037611878 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090909052 0.037611878 Loop time of 0.256142 on 1 procs for 38 steps with 36 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 = -13.6417437449117 -13.641744025904 -13.6417435085043 Force two-norm initial, final = 0.0097245236 0.0098446579 Force max component initial, final = 0.0041264787 0.0038980127 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24001 | 0.24001 | 0.24001 | 0.0 | 93.70 Bond | 4.2548e-05 | 4.2548e-05 | 4.2548e-05 | 0.0 | 0.02 Kspace | 0.00047599 | 0.00047599 | 0.00047599 | 0.0 | 0.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014552 | 0.014552 | 0.014552 | 0.0 | 5.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001066 | | | 0.42 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0064353332 -13.64073 33908.955 33907.29 38921.302 847.08638 0.047870147 0.019822094 -13.64073 33908.955 33907.29 38921.302 847.08638 0.047870147 0.019822094 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0061296931 -13.640827 32075.083 32071.914 37042.727 844.44246 -0.0041363951 0.057391014 -13.640827 32075.083 32071.914 37042.727 844.44246 -0.0041363951 0.057391014 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0058248967 -13.640921 30244.681 30242.496 35169.938 845.89685 0.034499689 -0.043385031 -13.640921 30244.681 30242.496 35169.938 845.89685 0.034499689 -0.043385031 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 293.3% 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 | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0055211638 -13.641018 28421.621 28418.246 33303.843 843.96715 0.079397263 0.0097876561 -13.641018 28421.621 28418.246 33303.843 843.96715 0.079397263 0.0097876561 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0052103988 -13.6411 26603.293 26602.467 31450.031 840.86922 0.014546493 -0.0047696391 -13.6411 26603.293 26602.467 31450.031 840.86922 0.014546493 -0.0047696391 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.004917773 -13.641173 24794.962 24791.384 29597.759 841.56447 0.0064488256 -0.020161206 -13.641173 24794.962 24791.384 29597.759 841.56447 0.0064488256 -0.020161206 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0046107982 -13.641255 22985.985 22984.261 27749.279 842.17468 -0.0020036006 -0.053494944 -13.641255 22985.985 22984.261 27749.279 842.17468 -0.0020036006 -0.053494944 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0042962961 -13.641328 21184.484 21182.293 25907.435 839.35523 0.0083860448 -0.013474891 -13.641328 21184.484 21182.293 25907.435 839.35523 0.0083860448 -0.013474891 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041199505 -13.641386 19390.679 19388.512 24073.304 836.84652 0.023079196 -0.0084506675 -13.641386 19390.679 19388.512 24073.304 836.84652 0.023079196 -0.0084506675 Loop time of 6.62e-07 on 1 procs for 0 steps with 36 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041190887 -13.641444 17602.147 17600.028 22242.168 838.69619 0.013520089 -0.027043485 -13.641444 17602.147 17600.028 22242.168 838.69619 0.013520089 -0.027043485 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041208381 -13.641504 15816.819 15814.435 20415.434 837.70376 -0.032400765 -0.022898838 -13.641504 15816.819 15814.435 20415.434 837.70376 -0.032400765 -0.022898838 Loop time of 7.92e-07 on 1 procs for 0 steps with 36 atoms 126.3% 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 | | 7.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041171089 -13.641545 14038.444 14035.897 18598.507 834.18023 -0.010426607 -0.022626733 -13.641545 14038.444 14035.897 18598.507 834.18023 -0.010426607 -0.022626733 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041173185 -13.641587 12265.732 12264.751 16785.454 835.58268 0.00822079 0.031196225 -13.641587 12265.732 12264.751 16785.454 835.58268 0.00822079 0.031196225 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041135258 -13.641632 10498.287 10494.804 14983.069 835.11828 -0.032183346 -0.028625547 -13.641632 10498.287 10494.804 14983.069 835.11828 -0.032183346 -0.028625547 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0039095243 -13.641663 8734.8144 8733.6389 13181.557 832.50873 0.0049836061 -0.028009329 -13.641663 8734.8144 8733.6389 13181.557 832.50873 0.0049836061 -0.028009329 Loop time of 8.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041112471 -13.641685 6980.7917 6978.0925 11388.492 830.92141 -0.022299142 0.024616292 -13.641685 6980.7917 6978.0925 11388.492 830.92141 -0.022299142 0.024616292 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0039061479 -13.641707 5230.9639 5228.3864 9598.3562 830.75783 0.0077790317 0.00027970588 -13.641707 5230.9639 5228.3864 9598.3562 830.75783 0.0077790317 0.00027970588 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041076601 -13.641725 3484.4816 3482.2867 7814.7755 830.55459 -0.049877223 -0.028854504 -13.641725 3484.4816 3482.2867 7814.7755 830.55459 -0.049877223 -0.028854504 Loop time of 1.213e-06 on 1 procs for 0 steps with 36 atoms 247.3% 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 | | 1.213e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0041065954 -13.641736 1745.2801 1743.4186 6035.8659 828.48493 -0.032938122 0.010752044 -13.641736 1745.2801 1743.4186 6035.8659 828.48493 -0.032938122 0.010752044 Loop time of 1.092e-06 on 1 procs for 0 steps with 36 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0039031498 -13.641741 11.840168 10.028379 4263.9942 826.61088 -0.00081044444 0.0021685131 -13.641741 11.840168 10.028379 4263.9942 826.61088 -0.00081044444 0.0021685131 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038980127 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908536 0.037611875 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908536 0.037611875 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0036943362 -13.641747 -3440.2561 -3440.1103 740.12381 827.01481 -0.011749991 0.036916219 -13.641747 -3440.2561 -3440.1103 740.12381 827.01481 -0.011749991 0.036916219 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038950162 -13.641733 -5158.2262 -5161.2103 -1017.2143 824.61819 -0.0084405297 0.00065576203 -13.641733 -5158.2262 -5161.2103 -1017.2143 824.61819 -0.0084405297 0.00065576203 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0040943254 -13.641714 -6870.0969 -6873.9997 -2764.6336 823.67667 0.013293855 -0.0042214169 -13.641714 -6870.0969 -6873.9997 -2764.6336 823.67667 0.013293855 -0.0042214169 Loop time of 1.092e-06 on 1 procs for 0 steps with 36 atoms 274.7% 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 | | 1.092e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038916236 -13.641711 -8581.1309 -8582.3698 -4514.6178 825.42628 0.0066032801 -0.025618267 -13.641711 -8581.1309 -8582.3698 -4514.6178 825.42628 0.0066032801 -0.025618267 Loop time of 6.22e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038890715 -13.64168 -10283.047 -10284.782 -6252.0873 821.47759 -0.012009763 0.010817275 -13.64168 -10283.047 -10284.782 -6252.0873 821.47759 -0.012009763 0.010817275 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038908224 -13.641646 -11978.681 -11983.436 -7981.595 821.90923 -0.0028219129 -0.0016591377 -13.641646 -11978.681 -11983.436 -7981.595 821.90923 -0.0028219129 -0.0016591377 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038893004 -13.641623 -13677.346 -13677.298 -9710.2263 825.06824 -0.0066978555 -0.0094161254 -13.641623 -13677.346 -13677.298 -9710.2263 825.06824 -0.0066978555 -0.0094161254 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038885908 -13.641585 -15365.167 -15366.216 -11432.534 820.32104 0.014647765 0.0019860071 -13.641585 -15365.167 -15366.216 -11432.534 820.32104 0.014647765 0.0019860071 Loop time of 6.02e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038874061 -13.641535 -17045.216 -17047.928 -13147.191 816.62049 -0.010618698 0.051139618 -13.641535 -17045.216 -17047.928 -13147.191 816.62049 -0.010618698 0.051139618 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.00388725 -13.641486 -18718.536 -18722.345 -14860.427 816.77289 -0.0064061534 0.058420043 -13.641486 -18718.536 -18722.345 -14860.427 816.77289 -0.0064061534 0.058420043 Loop time of 7.12e-07 on 1 procs for 0 steps with 36 atoms 140.4% 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 | | 7.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038836987 -13.641437 -20388.366 -20390.799 -16571.19 815.14223 0.0058246153 0.026721287 -13.641437 -20388.366 -20390.799 -16571.19 815.14223 0.0058246153 0.026721287 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0040859894 -13.641376 -22049.459 -22051.391 -18271.48 813.22935 -0.021830368 0.010324568 -13.641376 -22049.459 -22051.391 -18271.48 813.22935 -0.021830368 0.010324568 Loop time of 9.12e-07 on 1 procs for 0 steps with 36 atoms 219.3% 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 | | 9.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038842065 -13.641307 -23704.471 -23707.258 -19962.951 813.03685 -0.0064648907 -0.026458991 -13.641307 -23704.471 -23707.258 -19962.951 813.03685 -0.0064648907 -0.026458991 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0038810621 -13.641241 -25355.876 -25358.153 -21651.518 811.80202 -0.0075757495 -0.022061859 -13.641241 -25355.876 -25358.153 -21651.518 811.80202 -0.0075757495 -0.022061859 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0039835338 -13.641173 -27001.458 -27003.848 -23333.01 810.77946 0.021453767 0.03383031 -13.641173 -27001.458 -27003.848 -23333.01 810.77946 0.021453767 0.03383031 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0042626697 -13.641088 -28642.441 -28644.125 -25010.238 809.33057 -0.02474558 -0.08354168 -13.641088 -28642.441 -28644.125 -25010.238 809.33057 -0.02474558 -0.08354168 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0045441019 -13.640999 -30275.343 -30277.779 -26682.189 807.898 -0.033905091 0.031729926 -13.640999 -30275.343 -30277.779 -26682.189 807.898 -0.033905091 0.031729926 Loop time of 8.31e-07 on 1 procs for 0 steps with 36 atoms 120.3% 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 | | 8.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0048225309 -13.640918 -31903.899 -31907.01 -28349.357 807.32169 0.0098097481 0.034600522 -13.640918 -31903.899 -31907.01 -28349.357 807.32169 0.0098097481 0.034600522 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0051062836 -13.640821 -33528.434 -33530.18 -30009.254 806.47548 0.032218328 -0.011369583 -13.640821 -33528.434 -33530.18 -30009.254 806.47548 0.032218328 -0.011369583 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 atoms 116.1% 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 | | 8.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 846 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0.0053828433 -13.640721 -35148.189 -35149.89 -31666.361 806.82846 0.018513315 -0.025362367 -13.640721 -35148.189 -35149.89 -31666.361 806.82846 0.018513315 -0.025362367 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.19439124640700811 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 846 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 846 0 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908729 0.037611875 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908729 0.037611875 847 0 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908713 0.037611875 -13.641744 -1713.5338 -1718.1147 2504.0653 827.31788 -0.00090908713 0.037611875 Loop time of 0.0532586 on 1 procs for 1 steps with 36 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 = -13.6417435089182 -13.6417435089182 -13.6417435089182 Force two-norm initial, final = 0.51085053 0.51085053 Force max component initial, final = 0.35382133 0.35382133 Final line search alpha, max atom move = 1.1040177e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047041 | 0.047041 | 0.047041 | 0.0 | 88.32 Bond | 1.1691e-05 | 1.1691e-05 | 1.1691e-05 | 0.0 | 0.02 Kspace | 0.00010801 | 0.00010801 | 0.00010801 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026976 | 0.0026976 | 0.0026976 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.638e-06 | 9.638e-06 | 9.638e-06 | 0.0 | 0.02 Other | | 0.003391 | | | 6.37 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 847 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 847 0.0038980127 -13.641744 -1713.5338 -1718.1147 2504.065 827.31788 -0.00090711497 0.037611888 -13.641744 -1713.5338 -1718.1147 2504.065 827.31788 -0.00090711497 0.037611888 887 0.0038558257 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403655 0.033122484 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403655 0.033122484 Loop time of 0.322744 on 1 procs for 40 steps with 36 atoms 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417435089182 -13.6417440600961 -13.6417439998573 Force two-norm initial, final = 0.0098440536 0.0092433717 Force max component initial, final = 0.0038980127 0.0038558257 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30358 | 0.30358 | 0.30358 | 0.0 | 94.06 Bond | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.02 Kspace | 0.0007501 | 0.0007501 | 0.0007501 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016719 | 0.016719 | 0.016719 | 0.0 | 5.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001616 | | | 0.50 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0064056613 -13.64073 33908.64 33906.981 38921.733 847.04864 0.0088112066 0.076475864 -13.64073 33908.64 33906.981 38921.733 847.04864 0.0088112066 0.076475864 Loop time of 1.522e-06 on 1 procs for 0 steps with 36 atoms 197.1% 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 | | 1.522e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0060991207 -13.640827 32074.806 32071.628 37043.162 844.42462 -0.02357946 0.010685128 -13.640827 32074.806 32071.628 37043.162 844.42462 -0.02357946 0.010685128 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.005796814 -13.640921 30244.451 30242.211 35170.368 845.86113 0.010076083 0.017882478 -13.640921 30244.451 30242.211 35170.368 845.86113 0.010076083 0.017882478 Loop time of 7.91e-07 on 1 procs for 0 steps with 36 atoms 252.8% 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 | | 7.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0054923833 -13.641018 28421.316 28417.854 33304.336 843.94395 0.024547074 -0.032169229 -13.641018 28421.316 28417.854 33304.336 843.94395 0.024547074 -0.032169229 Loop time of 1.292e-06 on 1 procs for 0 steps with 36 atoms 154.8% 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 | | 1.292e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0051819673 -13.6411 26602.94 26602.172 31450.575 840.84542 -0.0044507435 -0.010270541 -13.6411 26602.94 26602.172 31450.575 840.84542 -0.0044507435 -0.010270541 Loop time of 1.312e-06 on 1 procs for 0 steps with 36 atoms 228.7% 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 | | 1.312e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0048890801 -13.641174 24794.579 24791.081 29598.131 841.55529 0.021730079 0.041659285 -13.641174 24794.579 24791.081 29598.131 841.55529 0.021730079 0.041659285 Loop time of 8.31e-07 on 1 procs for 0 steps with 36 atoms 240.7% 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 | | 8.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0045811996 -13.641254 22985.665 22984.069 27749.807 842.23354 0.018848043 0.040345489 -13.641254 22985.665 22984.069 27749.807 842.23354 0.018848043 0.040345489 Loop time of 7.22e-07 on 1 procs for 0 steps with 36 atoms 138.5% 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 | | 7.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0042675918 -13.641328 21184.226 21182.036 25907.993 839.34659 0.0041182867 -0.060488625 -13.641328 21184.226 21182.036 25907.993 839.34659 0.0041182867 -0.060488625 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0039732776 -13.641385 19390.44 19388.212 24073.88 836.80258 -0.018678084 0.020686827 -13.641385 19390.44 19388.212 24073.88 836.80258 -0.018678084 0.020686827 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0037169412 -13.641444 17601.808 17599.638 22242.586 838.6704 0.017544482 0.037950019 -13.641444 17601.808 17599.638 22242.586 838.6704 0.017544482 0.037950019 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038654557 -13.641504 15816.539 15814.053 20415.949 837.70971 0.014986698 0.012479502 -13.641504 15816.539 15814.053 20415.949 837.70971 0.014986698 0.012479502 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0033941542 -13.641545 14038.089 14035.526 18598.927 834.22983 0.0097076189 0.077543696 -13.641545 14038.089 14035.526 18598.927 834.22983 0.0097076189 0.077543696 Loop time of 6.42e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038580811 -13.641588 12265.227 12264.424 16785.795 835.5628 0.024321013 -0.013200269 -13.641588 12265.227 12264.424 16785.795 835.5628 0.024321013 -0.013200269 Loop time of 6.52e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038588654 -13.641631 10497.947 10494.57 14983.624 835.1725 0.058079253 -0.0023059945 -13.641631 10497.947 10494.57 14983.624 835.1725 0.058079253 -0.0023059945 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038550278 -13.641663 8734.4905 8733.3131 13182.061 832.50977 -0.00080958953 -0.010977518 -13.641663 8734.4905 8733.3131 13182.061 832.50977 -0.00080958953 -0.010977518 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038498488 -13.641686 6980.3666 6977.6908 11388.899 830.91737 0.021494091 0.030426871 -13.641686 6980.3666 6977.6908 11388.899 830.91737 0.021494091 0.030426871 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038571299 -13.641707 5230.654 5227.9637 9598.828 830.73659 0.0011537013 0.013035959 -13.641707 5230.654 5227.9637 9598.828 830.73659 0.0011537013 0.013035959 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030630869 -13.641726 3484.1273 3481.9662 7815.2242 830.51112 -0.023979312 0.022199871 -13.641726 3484.1273 3481.9662 7815.2242 830.51112 -0.023979312 0.022199871 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 138.7% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038514077 -13.641735 1745.0504 1743.1378 6036.3518 828.45933 0.026864332 0.015517799 -13.641735 1745.0504 1743.1378 6036.3518 828.45933 0.026864332 0.015517799 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 144.7% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030601492 -13.641741 11.516967 9.7632569 4264.5943 826.57021 -0.039393484 0.040797368 -13.641741 11.516967 9.7632569 4264.5943 826.57021 -0.039393484 0.040797368 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.003855826 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403649 0.033122482 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403649 0.033122482 Loop time of 6.91e-07 on 1 procs for 0 steps with 36 atoms 289.4% 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 | | 6.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030604089 -13.641747 -3440.5904 -3440.486 740.49108 827.01597 0.0033601558 -0.029178549 -13.641747 -3440.5904 -3440.486 740.49108 827.01597 0.0033601558 -0.029178549 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038506252 -13.641733 -5158.4052 -5161.4247 -1016.7422 824.56502 -0.043655555 0.0040350897 -13.641733 -5158.4052 -5161.4247 -1016.7422 824.56502 -0.043655555 0.0040350897 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038528644 -13.641714 -6870.4403 -6874.2838 -2764.1006 823.66668 0.0019968694 0.0015489534 -13.641714 -6870.4403 -6874.2838 -2764.1006 823.66668 0.0019968694 0.0015489534 Loop time of 6.62e-07 on 1 procs for 0 steps with 36 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038561913 -13.641711 -8581.4568 -8582.7191 -4514.231 825.35121 0.024597023 0.0093832884 -13.641711 -8581.4568 -8582.7191 -4514.231 825.35121 0.024597023 0.0093832884 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038493017 -13.641681 -10283.396 -10285.12 -6251.6829 821.46949 -0.029427949 -0.012718991 -13.641681 -10283.396 -10285.12 -6251.6829 821.46949 -0.029427949 -0.012718991 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 atoms 332.8% 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 | | 6.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030595603 -13.641646 -11979.046 -11983.721 -7981.1288 821.93905 -0.017143532 -0.0022734873 -13.641646 -11979.046 -11983.721 -7981.1288 821.93905 -0.017143532 -0.0022734873 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030662433 -13.641622 -13677.575 -13677.579 -9709.6516 825.08412 0.029896381 0.0065930408 -13.641622 -13677.575 -13677.579 -9709.6516 825.08412 0.029896381 0.0065930408 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038539777 -13.641585 -15365.473 -15366.441 -11432.098 820.28839 -0.043337693 -0.018659897 -13.641585 -15365.473 -15366.441 -11432.098 820.28839 -0.043337693 -0.018659897 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038511828 -13.641535 -17045.56 -17048.291 -13146.781 816.60004 0.012612373 0.053212315 -13.641535 -17045.56 -17048.291 -13146.781 816.60004 0.012612373 0.053212315 Loop time of 7.02e-07 on 1 procs for 0 steps with 36 atoms 284.9% 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 | | 7.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038558757 -13.641487 -18718.914 -18722.658 -14860.026 816.77123 -0.0089505791 0.051636788 -13.641487 -18718.914 -18722.658 -14860.026 816.77123 -0.0089505791 0.051636788 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038557158 -13.641437 -20388.651 -20391.175 -16570.751 815.11241 0.0070099626 0.023059544 -13.641437 -20388.651 -20391.175 -16570.751 815.11241 0.0070099626 0.023059544 Loop time of 1.734e-06 on 1 procs for 0 steps with 36 atoms 346.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.734e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0030945664 -13.641376 -22049.718 -22051.647 -18270.897 813.19897 0.052119713 0.0020191862 -13.641376 -22049.718 -22051.647 -18270.897 813.19897 0.052119713 0.0020191862 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 399.2% 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 | | 1.002e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0033685379 -13.641307 -23704.754 -23707.611 -19962.488 813.0475 -0.054887629 0.010468455 -13.641307 -23704.754 -23707.611 -19962.488 813.0475 -0.054887629 0.010468455 Loop time of 9.31e-07 on 1 procs for 0 steps with 36 atoms 214.8% 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 | | 9.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0038582583 -13.641241 -25356.101 -25358.446 -21650.992 811.78738 -0.043603592 0.044515916 -13.641241 -25356.101 -25358.446 -21650.992 811.78738 -0.043603592 0.044515916 Loop time of 7.01e-07 on 1 procs for 0 steps with 36 atoms 285.3% 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 | | 7.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0039356237 -13.641173 -27001.807 -27004.142 -23332.636 810.70154 0.008877768 0.0023159237 -13.641173 -27001.807 -27004.142 -23332.636 810.70154 0.008877768 0.0023159237 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0042138356 -13.641089 -28642.796 -28644.402 -25009.794 809.31367 -0.00044940176 0.00081621429 -13.641089 -28642.796 -28644.402 -25009.794 809.31367 -0.00044940176 0.00081621429 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.004493125 -13.640999 -30275.671 -30278.116 -26681.648 807.93389 0.02013466 -0.018480675 -13.640999 -30275.671 -30278.116 -26681.648 807.93389 0.02013466 -0.018480675 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0047733807 -13.640918 -31904.181 -31907.31 -28348.954 807.28345 -0.02770637 -0.00084109644 -13.640918 -31904.181 -31907.31 -28348.954 807.28345 -0.02770637 -0.00084109644 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0050578219 -13.640821 -33528.749 -33530.46 -30008.739 806.46321 -0.033194862 -0.013227811 -13.640821 -33528.749 -33530.46 -30008.739 806.46321 -0.033194862 -0.013227811 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 887 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0.0053317016 -13.640721 -35148.43 -35150.119 -31665.916 806.83464 -0.033427306 0.027275653 -13.640721 -35148.43 -35150.119 -31665.916 806.83464 -0.033427306 0.027275653 Loop time of 1.222e-06 on 1 procs for 0 steps with 36 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 | | 1.222e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.35558636828648105 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 887 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 887 0 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403578 0.033122484 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403578 0.033122484 888 0 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403578 0.033122485 -13.641744 -1713.9504 -1718.5595 2504.4431 827.2565 0.018403578 0.033122485 Loop time of 0.0637304 on 1 procs for 1 steps with 36 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 = -13.6417439996503 -13.6417439996503 -13.6417439996503 Force two-norm initial, final = 0.51094264 0.51094264 Force max component initial, final = 0.35387473 0.35387473 Final line search alpha, max atom move = 1.1038511e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056382 | 0.056382 | 0.056382 | 0.0 | 88.47 Bond | 1.0771e-05 | 1.0771e-05 | 1.0771e-05 | 0.0 | 0.02 Kspace | 0.00011514 | 0.00011514 | 0.00011514 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031531 | 0.0031531 | 0.0031531 | 0.0 | 4.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.623e-06 | 7.623e-06 | 7.623e-06 | 0.0 | 0.01 Other | | 0.004062 | | | 6.37 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 888 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 888 0.0030635832 -13.641744 -1713.9504 -1718.5595 2504.4429 827.2565 0.018411454 0.033122136 -13.641744 -1713.9504 -1718.5595 2504.4429 827.2565 0.018411454 0.033122136 921 0.0028992311 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627432 -0.0095754332 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627432 -0.0095754332 Loop time of 0.256871 on 1 procs for 33 steps with 36 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 = -13.6417439996503 -13.641743793899 -13.6417437445207 Force two-norm initial, final = 0.0091976222 0.0088481382 Force max component initial, final = 0.0030635832 0.0028992311 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 33 43 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24132 | 0.24132 | 0.24132 | 0.0 | 93.95 Bond | 4.2535e-05 | 4.2535e-05 | 4.2535e-05 | 0.0 | 0.02 Kspace | 0.00046704 | 0.00046704 | 0.00046704 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014083 | 0.014083 | 0.014083 | 0.0 | 5.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009569 | | | 0.37 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0063417154 -13.64073 33908.148 33906.541 38922.212 847.0763 -0.0453713 -0.036536392 -13.64073 33908.148 33906.541 38922.212 847.0763 -0.0453713 -0.036536392 Loop time of 1.072e-06 on 1 procs for 0 steps with 36 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0060345872 -13.640827 32074.482 32071.194 37043.737 844.37415 -0.021071612 0.012983406 -13.640827 32074.482 32071.194 37043.737 844.37415 -0.021071612 0.012983406 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 atoms 129.7% 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 | | 7.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0057325041 -13.640921 30244.078 30241.797 35170.92 845.86237 -0.0070847818 -0.0010363012 -13.640921 30244.078 30241.797 35170.92 845.86237 -0.0070847818 -0.0010363012 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0054273766 -13.641019 28420.865 28417.424 33304.66 843.93074 -0.0089182583 0.027271546 -13.641019 28420.865 28417.424 33304.66 843.93074 -0.0089182583 0.027271546 Loop time of 8.82e-07 on 1 procs for 0 steps with 36 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0051188779 -13.6411 26602.621 26601.74 31450.978 840.86255 0.035573029 -0.027192737 -13.6411 26602.621 26601.74 31450.978 840.86255 0.035573029 -0.027192737 Loop time of 8.92e-07 on 1 procs for 0 steps with 36 atoms 336.3% 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 | | 8.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0048248672 -13.641174 24794.286 24790.724 29598.657 841.48496 -0.05387356 0.029038388 -13.641174 24794.286 24790.724 29598.657 841.48496 -0.05387356 0.029038388 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.004516455 -13.641254 22985.276 22983.675 27750.156 842.21879 -0.054962981 -0.0096466608 -13.641254 22985.276 22983.675 27750.156 842.21879 -0.054962981 -0.0096466608 Loop time of 8.51e-07 on 1 procs for 0 steps with 36 atoms 352.5% 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 | | 8.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0042030479 -13.641328 21183.857 21181.632 25908.483 839.28626 0.01023453 0.0047676447 -13.641328 21183.857 21181.632 25908.483 839.28626 0.01023453 0.0047676447 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0039101431 -13.641386 19390.043 19387.735 24074.226 836.78133 -0.069423122 -0.010316632 -13.641386 19390.043 19387.735 24074.226 836.78133 -0.069423122 -0.010316632 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 140.6% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0037165691 -13.641444 17601.343 17599.305 22243.083 838.68331 0.013817017 0.0056607358 -13.641444 17601.343 17599.305 22243.083 838.68331 0.013817017 0.0056607358 Loop time of 1.011e-06 on 1 procs for 0 steps with 36 atoms 197.8% 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 | | 1.011e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0035540314 -13.641504 15816.209 15813.713 20416.499 837.73186 0.020011715 0.017229309 -13.641504 15816.209 15813.713 20416.499 837.73186 0.020011715 0.017229309 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0033936665 -13.641545 14037.817 14035.212 18599.474 834.20933 -0.020832268 0.011456476 -13.641545 14037.817 14035.212 18599.474 834.20933 -0.020832268 0.011456476 Loop time of 9.72e-07 on 1 procs for 0 steps with 36 atoms 205.8% 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 | | 9.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0032278882 -13.641588 12264.876 12264.049 16786.281 835.54816 0.0044629701 -0.041761252 -13.641588 12264.876 12264.049 16786.281 835.54816 0.0044629701 -0.041761252 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0030724247 -13.641631 10497.609 10494.143 14984.071 835.12103 -0.011751038 -0.036720273 -13.641631 10497.609 10494.143 14984.071 835.12103 -0.011751038 -0.036720273 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0029079749 -13.641663 8734.2164 8733.0535 13182.483 832.45883 -0.025255817 0.0044776842 -13.641663 8734.2164 8733.0535 13182.483 832.45883 -0.025255817 0.0044776842 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 atoms 129.7% 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 | | 7.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028940728 -13.641685 6980.051 6977.4156 11389.569 830.89922 0.023347982 0.030758269 -13.641685 6980.051 6977.4156 11389.569 830.89922 0.023347982 0.030758269 Loop time of 6.82e-07 on 1 procs for 0 steps with 36 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0029014034 -13.641707 5230.2515 5227.7083 9599.3564 830.8115 0.027717385 -0.00055217858 -13.641707 5230.2515 5227.7083 9599.3564 830.8115 0.027717385 -0.00055217858 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 atoms 123.3% 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 | | 8.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028987842 -13.641726 3483.7611 3481.5357 7815.5596 830.52887 -0.01341091 -0.0023991413 -13.641726 3483.7611 3481.5357 7815.5596 830.52887 -0.01341091 -0.0023991413 Loop time of 8.32e-07 on 1 procs for 0 steps with 36 atoms 240.4% 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 | | 8.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028947478 -13.641735 1744.6953 1742.76 6036.8956 828.44069 0.055027177 0.013493232 -13.641735 1744.6953 1742.76 6036.8956 828.44069 0.055027177 0.013493232 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028960461 -13.641741 11.242019 9.3504387 4265.07 826.57364 0.01896491 0.023639924 -13.641741 11.242019 9.3504387 4265.07 826.57364 0.01896491 0.023639924 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028992309 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627526 -0.0095755081 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627526 -0.0095755081 Loop time of 7.11e-07 on 1 procs for 0 steps with 36 atoms 281.3% 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 | | 7.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028958326 -13.641747 -3440.9006 -3440.8113 741.00411 826.99153 -0.038121303 -0.032117349 -13.641747 -3440.9006 -3440.8113 741.00411 826.99153 -0.038121303 -0.032117349 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028940057 -13.641733 -5158.7984 -5161.8647 -1016.3043 824.60524 -0.0012223191 0.0040120433 -13.641733 -5158.7984 -5161.8647 -1016.3043 824.60524 -0.0012223191 0.0040120433 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0024200313 -13.641714 -6870.7665 -6874.7224 -2763.6669 823.6414 -0.027699429 -0.03671648 -13.641714 -6870.7665 -6874.7224 -2763.6669 823.6414 -0.027699429 -0.03671648 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028992234 -13.641711 -8581.7199 -8583.0589 -4513.7455 825.42331 -0.014909576 0.0032250293 -13.641711 -8581.7199 -8583.0589 -4513.7455 825.42331 -0.014909576 0.0032250293 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028920299 -13.64168 -10283.664 -10285.488 -6251.1834 821.47094 -0.028203059 0.038588898 -13.64168 -10283.664 -10285.488 -6251.1834 821.47094 -0.028203059 0.038588898 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.003370558 -13.641646 -11979.394 -11984.086 -7980.5685 821.9332 -0.028642375 -0.012356819 -13.641646 -11979.394 -11984.086 -7980.5685 821.9332 -0.028642375 -0.012356819 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 127.9% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0029011215 -13.641622 -13677.926 -13677.984 -9709.2492 824.99417 0.052010039 0.023426134 -13.641622 -13677.926 -13677.984 -9709.2492 824.99417 0.052010039 0.023426134 Loop time of 6.12e-07 on 1 procs for 0 steps with 36 atoms 326.8% 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 | | 6.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028957631 -13.641585 -15365.852 -15366.912 -11431.605 820.30112 0.032247745 0.00031121599 -13.641585 -15365.852 -15366.912 -11431.605 820.30112 0.032247745 0.00031121599 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.002416643 -13.641535 -17045.944 -17048.675 -13146.446 816.63195 -0.093461509 0.0029913848 -13.641535 -17045.944 -17048.675 -13146.446 816.63195 -0.093461509 0.0029913848 Loop time of 5.72e-07 on 1 procs for 0 steps with 36 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0026076205 -13.641486 -18719.158 -18722.996 -14859.498 816.72905 -0.040478953 0.046270327 -13.641486 -18719.158 -18722.996 -14859.498 816.72905 -0.040478953 0.046270327 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0028971777 -13.641437 -20388.954 -20391.52 -16570.475 815.10592 -0.0095667167 -0.045102812 -13.641437 -20388.954 -20391.52 -16570.475 815.10592 -0.0095667167 -0.045102812 Loop time of 8.41e-07 on 1 procs for 0 steps with 36 atoms 118.9% 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 | | 8.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0031814009 -13.641376 -22050.05 -22051.992 -18270.497 813.15604 -0.053925287 0.017329026 -13.641376 -22050.05 -22051.992 -18270.497 813.15604 -0.053925287 0.017329026 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.003458516 -13.641307 -23705.191 -23707.936 -19962.067 813.02983 0.0042580711 0.015893533 -13.641307 -23705.191 -23707.936 -19962.067 813.02983 0.0042580711 0.015893533 Loop time of 6.1e-07 on 1 procs for 0 steps with 36 atoms 327.9% 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 | | 6.1e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.003733837 -13.641241 -25356.494 -25358.8 -21650.569 811.74466 0.003522711 -0.0425653 -13.641241 -25356.494 -25358.8 -21650.569 811.74466 0.003522711 -0.0425653 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0040221829 -13.641172 -27002.125 -27004.464 -23332.043 810.72855 -0.065100547 0.00084408188 -13.641172 -27002.125 -27004.464 -23332.043 810.72855 -0.065100547 0.00084408188 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0043011787 -13.641088 -28643.082 -28644.723 -25009.341 809.35236 -0.021638406 0.011535321 -13.641088 -28643.082 -28644.723 -25009.341 809.35236 -0.021638406 0.011535321 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0045820095 -13.640998 -30276.01 -30278.39 -26681.11 807.90979 -0.038167965 0.048610685 -13.640998 -30276.01 -30278.39 -26681.11 807.90979 -0.038167965 0.048610685 Loop time of 6.31e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0048616106 -13.640918 -31904.516 -31907.705 -28348.429 807.26649 -0.054377077 -0.04733984 -13.640918 -31904.516 -31907.705 -28348.429 807.26649 -0.054377077 -0.04733984 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0051460382 -13.640821 -33529.124 -33530.801 -30008.34 806.44096 -0.035893196 0.025201382 -13.640821 -33529.124 -33530.801 -30008.34 806.44096 -0.035893196 0.025201382 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 921 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0.0054213096 -13.640721 -35148.791 -35150.507 -31665.505 806.83002 0.02773209 -0.0068612403 -13.640721 -35148.791 -35150.507 -31665.505 806.83002 0.02773209 -0.0068612403 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.35695986474513575 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 921 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 921 0 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627644 -0.0095754952 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627644 -0.0095754952 922 0 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627645 -0.0095754951 -13.641744 -1714.3373 -1718.7701 2505.0365 827.25734 -0.015627645 -0.0095754951 Loop time of 0.0521763 on 1 procs for 1 steps with 36 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 = -13.6417437451417 -13.6417437451417 -13.6417437451417 Force two-norm initial, final = 0.51104081 0.51104081 Force max component initial, final = 0.35395859 0.35395859 Final line search alpha, max atom move = 1.1035895e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046179 | 0.046179 | 0.046179 | 0.0 | 88.51 Bond | 8.487e-06 | 8.487e-06 | 8.487e-06 | 0.0 | 0.02 Kspace | 9.4619e-05 | 9.4619e-05 | 9.4619e-05 | 0.0 | 0.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002554 | 0.002554 | 0.002554 | 0.0 | 4.90 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.415e-06 | 8.415e-06 | 8.415e-06 | 0.0 | 0.02 Other | | 0.003331 | | | 6.38 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 922 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 922 0.0024938275 -13.641744 -1714.3373 -1718.7701 2505.0364 827.25732 -0.015599412 -0.0095724979 -13.641744 -1714.3373 -1718.7701 2505.0364 827.25732 -0.015599412 -0.0095724979 962 0.0024614361 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.006904363 0.016893573 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.006904363 0.016893573 Loop time of 0.231689 on 1 procs for 40 steps with 36 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 = -13.6417437451417 -13.6417436938157 -13.6417436154716 Force two-norm initial, final = 0.0087607816 0.0082426882 Force max component initial, final = 0.0024938275 0.0024614361 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 40 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21724 | 0.21724 | 0.21724 | 0.0 | 93.76 Bond | 4.0745e-05 | 4.0745e-05 | 4.0745e-05 | 0.0 | 0.02 Kspace | 0.00045743 | 0.00045743 | 0.00045743 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013027 | 0.013027 | 0.013027 | 0.0 | 5.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009268 | | | 0.40 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0063591849 -13.64073 33907.635 33905.992 38922.98 847.04831 -0.076249559 -0.0066257616 -13.64073 33907.635 33905.992 38922.98 847.04831 -0.076249559 -0.0066257616 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 98.8% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0060524405 -13.640827 32073.866 32070.627 37044.465 844.45086 -0.048667745 0.009181579 -13.640827 32073.866 32070.627 37044.465 844.45086 -0.048667745 0.009181579 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0057491622 -13.640921 30243.456 30241.372 35171.755 845.79094 -0.0093741551 0.0014707522 -13.640921 30243.456 30241.372 35171.755 845.79094 -0.0093741551 0.0014707522 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0054453417 -13.641018 28420.326 28416.918 33305.634 843.91094 -0.0066614533 0.036998748 -13.641018 28420.326 28416.918 33305.634 843.91094 -0.0066614533 0.036998748 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0051363345 -13.6411 26602.035 26601.171 31451.899 840.84218 0.0012428921 0.030883805 -13.6411 26602.035 26601.171 31451.899 840.84218 0.0012428921 0.030883805 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0048429589 -13.641174 24793.678 24790.171 29599.448 841.49024 -0.013600983 0.039069457 -13.641174 24793.678 24790.171 29599.448 841.49024 -0.013600983 0.039069457 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0045353954 -13.641254 22984.723 22983.016 27751.051 842.1508 -0.021352138 -0.0077514825 -13.641254 22984.723 22983.016 27751.051 842.1508 -0.021352138 -0.0077514825 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.004220851 -13.641328 21183.263 21181.127 25909.327 839.25963 -0.0072325943 0.058084005 -13.641328 21183.263 21181.127 25909.327 839.25963 -0.0072325943 0.058084005 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0039279301 -13.641386 19389.448 19387.154 24075.032 836.72286 -0.004822075 -0.0254162 -13.641386 19389.448 19387.154 24075.032 836.72286 -0.004822075 -0.0254162 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0036353803 -13.641444 17600.804 17598.721 22243.994 838.61885 0.046827133 0.008249783 -13.641444 17600.804 17598.721 22243.994 838.61885 0.046827133 0.008249783 Loop time of 5.51e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0034624203 -13.641504 15815.627 15813.129 20417.28 837.67358 -0.012225925 0.0035341116 -13.641504 15815.627 15813.129 20417.28 837.67358 -0.012225925 0.0035341116 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0033029161 -13.641545 14037.169 14034.547 18600.274 834.21474 -0.0194728 0.0040770455 -13.641545 14037.169 14034.547 18600.274 834.21474 -0.0194728 0.0040770455 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.003136471 -13.641588 12264.32 12263.485 16787.052 835.55068 -0.0021892841 -0.0032516243 -13.641588 12264.32 12263.485 16787.052 835.55068 -0.0021892841 -0.0032516243 Loop time of 5.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0029809456 -13.641632 10496.919 10493.471 14984.78 835.04367 -0.0032414656 -0.013638849 -13.641632 10496.919 10493.471 14984.78 835.04367 -0.0032414656 -0.013638849 Loop time of 5.72e-07 on 1 procs for 0 steps with 36 atoms 174.8% 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 | | 5.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.002857055 -13.641663 8733.5347 8732.4406 13183.405 832.46827 0.013541671 0.032301334 -13.641663 8733.5347 8732.4406 13183.405 832.46827 0.013541671 0.032301334 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0027844191 -13.641685 6979.5408 6976.7765 11390.227 830.87067 0.00050168174 0.03389564 -13.641685 6979.5408 6976.7765 11390.227 830.87067 0.00050168174 0.03389564 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0027223565 -13.641707 5229.7713 5227.0846 9600.1125 830.73632 -0.039415099 0.03054297 -13.641707 5229.7713 5227.0846 9600.1125 830.73632 -0.039415099 0.03054297 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 atoms 161.0% 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 | | 6.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0026560168 -13.641726 3483.2239 3480.9885 7816.4725 830.47236 0.031177488 -0.044166413 -13.641726 3483.2239 3480.9885 7816.4725 830.47236 0.031177488 -0.044166413 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0025800137 -13.641735 1744.0544 1742.2462 6037.72 828.41078 -0.043794025 -0.010389755 -13.641735 1744.0544 1742.2462 6037.72 828.41078 -0.043794025 -0.010389755 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0025173705 -13.641741 10.635682 8.7734059 4265.8738 826.51502 -0.065483618 0.017695279 -13.641741 10.635682 8.7734059 4265.8738 826.51502 -0.065483618 0.017695279 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0024614361 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043478 0.016893578 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043478 0.016893578 Loop time of 8.61e-07 on 1 procs for 0 steps with 36 atoms 1045.3% 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.002388902 -13.641747 -3441.5025 -3441.4032 741.8547 826.96079 0.079882029 0.023997723 -13.641747 -3441.5025 -3441.4032 741.8547 826.96079 0.079882029 0.023997723 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0023203559 -13.641733 -5159.4619 -5162.4078 -1015.4449 824.5222 0.004750958 0.0097197984 -13.641733 -5159.4619 -5162.4078 -1015.4449 824.5222 0.004750958 0.0097197984 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0022662503 -13.641714 -6871.3581 -6875.2473 -2762.8736 823.65106 0.031513225 -0.012267927 -13.641714 -6871.3581 -6875.2473 -2762.8736 823.65106 0.031513225 -0.012267927 Loop time of 5.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0021950152 -13.641711 -8582.2952 -8583.6075 -4512.9029 825.32454 -0.007033958 0.008193464 -13.641711 -8582.2952 -8583.6075 -4512.9029 825.32454 -0.007033958 0.008193464 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0021249627 -13.64168 -10284.27 -10286.001 -6250.3132 821.39166 0.016690813 -0.0026924259 -13.64168 -10284.27 -10286.001 -6250.3132 821.39166 0.016690813 -0.0026924259 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0020554975 -13.641646 -11979.921 -11984.655 -7979.8282 821.8951 0.0022110276 0.018949802 -13.641646 -11979.921 -11984.655 -7979.8282 821.8951 0.0022110276 0.018949802 Loop time of 5.52e-07 on 1 procs for 0 steps with 36 atoms 362.3% 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 | | 5.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0019872112 -13.641623 -13678.569 -13678.539 -9708.4899 824.97901 -0.013407688 -0.0030626413 -13.641623 -13678.569 -13678.539 -9708.4899 824.97901 -0.013407688 -0.0030626413 Loop time of 5.41e-07 on 1 procs for 0 steps with 36 atoms 369.7% 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 | | 5.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.00199527 -13.641585 -15366.388 -15367.509 -11430.801 820.2439 -0.04215648 0.029167057 -13.641585 -15366.388 -15367.509 -11430.801 820.2439 -0.04215648 0.029167057 Loop time of 6.22e-07 on 1 procs for 0 steps with 36 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0022863734 -13.641535 -17046.471 -17049.218 -13145.532 816.56259 0.00068229049 0.013019958 -13.641535 -17046.471 -17049.218 -13145.532 816.56259 0.00068229049 0.013019958 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 307.2% 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 | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0025615916 -13.641486 -18719.74 -18723.528 -14858.697 816.73442 0.036950326 0.018122655 -13.641486 -18719.74 -18723.528 -14858.697 816.73442 0.036950326 0.018122655 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0028436538 -13.641438 -20389.6 -20392.122 -16569.932 815.09272 -0.023768609 -0.0077809841 -13.641438 -20389.6 -20392.122 -16569.932 815.09272 -0.023768609 -0.0077809841 Loop time of 5.91e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0031375892 -13.641376 -22050.695 -22052.544 -18269.754 813.12573 -0.015111339 -0.041037663 -13.641376 -22050.695 -22052.544 -18269.754 813.12573 -0.015111339 -0.041037663 Loop time of 5.31e-07 on 1 procs for 0 steps with 36 atoms 376.6% 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 | | 5.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0034153252 -13.641307 -23705.71 -23708.476 -19961.279 813.00719 -0.036685528 -0.017960254 -13.641307 -23705.71 -23708.476 -19961.279 813.00719 -0.036685528 -0.017960254 Loop time of 5.61e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0036889505 -13.641241 -25357.099 -25359.425 -21649.771 811.7328 0.0023603488 0.023180867 -13.641241 -25357.099 -25359.425 -21649.771 811.7328 0.0023603488 0.023180867 Loop time of 6.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0039765044 -13.641172 -27002.702 -27004.967 -23331.302 810.72665 -0.0058968255 -0.031838787 -13.641172 -27002.702 -27004.967 -23331.302 810.72665 -0.0058968255 -0.031838787 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 135.0% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0042555137 -13.641088 -28643.658 -28645.248 -25008.416 809.32016 -0.011255866 0.022178896 -13.641088 -28643.658 -28645.248 -25008.416 809.32016 -0.011255866 0.022178896 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.00453733 -13.640999 -30276.536 -30279.013 -26680.46 807.92532 -0.024286803 0.00076319993 -13.640999 -30276.536 -30279.013 -26680.46 807.92532 -0.024286803 0.00076319993 Loop time of 6.22e-07 on 1 procs for 0 steps with 36 atoms 321.5% 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 | | 6.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0048180388 -13.640918 -31905.134 -31908.158 -28347.614 807.23559 0.050770459 0.019887886 -13.640918 -31905.134 -31908.158 -28347.614 807.23559 0.050770459 0.019887886 Loop time of 5.5e-07 on 1 procs for 0 steps with 36 atoms 363.6% 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 | | 5.5e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0051000075 -13.640821 -33529.671 -33531.314 -30007.58 806.37722 0.025805165 -0.012106703 -13.640821 -33529.671 -33531.314 -30007.58 806.37722 0.025805165 -0.012106703 Loop time of 6.92e-07 on 1 procs for 0 steps with 36 atoms 144.5% 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 | | 6.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 962 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0.0053749448 -13.640721 -35149.313 -35151.116 -31664.664 806.77409 -0.00231655 0.0015853508 -13.640721 -35149.313 -35151.116 -31664.664 806.77409 -0.00231655 0.0015853508 Loop time of 6.01e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.46987120607576571 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 962 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 962 0 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043414 0.016893573 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043414 0.016893573 963 0 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043409 0.016893573 -13.641744 -1714.8648 -1719.3523 2505.8074 827.25963 0.0069043409 0.016893573 Loop time of 0.0520702 on 1 procs for 1 steps with 36 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 = -13.6417436154715 -13.6417436154715 -13.6417436154715 Force two-norm initial, final = 0.51119072 0.51119072 Force max component initial, final = 0.35406742 0.35406742 Final line search alpha, max atom move = 1.1032503e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.046167 | 0.046167 | 0.046167 | 0.0 | 88.66 Bond | 9.577e-06 | 9.577e-06 | 9.577e-06 | 0.0 | 0.02 Kspace | 8.8646e-05 | 8.8646e-05 | 8.8646e-05 | 0.0 | 0.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025147 | 0.0025147 | 0.0025147 | 0.0 | 4.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.171e-06 | 6.171e-06 | 6.171e-06 | 0.0 | 0.01 Other | | 0.003284 | | | 6.31 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 963 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 963 0.0024614361 -13.641744 -1714.8648 -1719.3523 2505.8067 827.25962 0.0070676549 0.016912065 -13.641744 -1714.8648 -1719.3523 2505.8067 827.25962 0.0070676549 0.016912065 999 0.00298573 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265904 0.007904799 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265904 0.007904799 Loop time of 0.248458 on 1 procs for 36 steps with 36 atoms 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417436154715 -13.6417443011194 -13.641743883099 Force two-norm initial, final = 0.0082936972 0.0097991233 Force max component initial, final = 0.0024614361 0.00298573 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 36 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23293 | 0.23293 | 0.23293 | 0.0 | 93.75 Bond | 5.6641e-05 | 5.6641e-05 | 5.6641e-05 | 0.0 | 0.02 Kspace | 0.00056127 | 0.00056127 | 0.00056127 | 0.0 | 0.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013741 | 0.013741 | 0.013741 | 0.0 | 5.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001171 | | | 0.47 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0063177945 -13.64073 33907.354 33905.691 38923.495 847.04182 0.039984363 0.0006327709 -13.64073 33907.354 33905.691 38923.495 847.04182 0.039984363 0.0006327709 Loop time of 2.023e-06 on 1 procs for 0 steps with 36 atoms 197.7% 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 | | 2.023e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0060133539 -13.640827 32073.554 32070.363 37044.916 844.43764 0.0027689305 0.075081721 -13.640827 32073.554 32070.363 37044.916 844.43764 0.0027689305 0.075081721 Loop time of 1.923e-06 on 1 procs for 0 steps with 36 atoms 260.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.923e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0057104972 -13.640921 30243.174 30240.952 35172.196 845.81881 0.0092417964 -0.032535832 -13.640921 30243.174 30240.952 35172.196 845.81881 0.0092417964 -0.032535832 Loop time of 1.283e-06 on 1 procs for 0 steps with 36 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0054045262 -13.641019 28420.016 28416.606 33305.956 843.91724 0.027762904 0.030770526 -13.641019 28420.016 28416.606 33305.956 843.91724 0.027762904 0.030770526 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0050962915 -13.6411 26601.718 26600.873 31452.267 840.85765 0.0046107112 0.063856597 -13.6411 26601.718 26600.873 31452.267 840.85765 0.0046107112 0.063856597 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.004803983 -13.641173 24793.377 24789.816 29600.03 841.49348 -0.021076968 0.0050643551 -13.641173 24793.377 24789.816 29600.03 841.49348 -0.021076968 0.0050643551 Loop time of 8.62e-07 on 1 procs for 0 steps with 36 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0044951769 -13.641255 22984.387 22982.717 27751.45 842.17932 0.031899601 -0.022426518 -13.641255 22984.387 22982.717 27751.45 842.17932 0.031899601 -0.022426518 Loop time of 1.163e-06 on 1 procs for 0 steps with 36 atoms 172.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.163e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.004181961 -13.641328 21182.887 21180.713 25909.701 839.32521 -0.0042756795 0.015279452 -13.641328 21182.887 21180.713 25909.701 839.32521 -0.0042756795 0.015279452 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 atoms 262.7% 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0038873951 -13.641385 19389.139 19386.898 24075.582 836.74505 0.020222338 0.0047428466 -13.641385 19389.139 19386.898 24075.582 836.74505 0.020222338 0.0047428466 Loop time of 1.233e-06 on 1 procs for 0 steps with 36 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.233e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0035960369 -13.641444 17600.521 17598.43 22244.335 838.64891 0.023682049 -0.010354228 -13.641444 17600.521 17598.43 22244.335 838.64891 0.023682049 -0.010354228 Loop time of 9.02e-07 on 1 procs for 0 steps with 36 atoms 332.6% 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 | | 9.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0034297264 -13.641504 15815.266 15812.811 20417.803 837.61178 -0.0142201 -0.0038104936 -13.641504 15815.266 15812.811 20417.803 837.61178 -0.0142201 -0.0038104936 Loop time of 1.283e-06 on 1 procs for 0 steps with 36 atoms 233.8% 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 | | 1.283e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0032697325 -13.641545 14036.88 14034.25 18600.601 834.17432 -0.0024503213 0.041843944 -13.641545 14036.88 14034.25 18600.601 834.17432 -0.0024503213 0.041843944 Loop time of 1.312e-06 on 1 procs for 0 steps with 36 atoms 228.7% 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 | | 1.312e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0031042357 -13.641588 12263.927 12263.1 16787.301 835.55192 -0.019093352 -0.0050330598 -13.641588 12263.927 12263.1 16787.301 835.55192 -0.019093352 -0.0050330598 Loop time of 1.252e-06 on 1 procs for 0 steps with 36 atoms 239.6% 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 | | 1.252e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029906344 -13.641632 10496.707 10493.272 14985.222 835.08981 0.012080864 0.015783055 -13.641632 10496.707 10493.272 14985.222 835.08981 0.012080864 0.015783055 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0028442229 -13.641663 8733.319 8732.0788 13183.713 832.43988 -0.029348792 0.0045916579 -13.641663 8733.319 8732.0788 13183.713 832.43988 -0.029348792 0.0045916579 Loop time of 1.012e-06 on 1 procs for 0 steps with 36 atoms 296.4% 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 | | 1.012e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029806054 -13.641685 6979.1905 6976.5074 11390.758 830.89367 -0.011554365 -0.0011376187 -13.641685 6979.1905 6976.5074 11390.758 830.89367 -0.011554365 -0.0011376187 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029166286 -13.641707 5229.3971 5226.7608 9600.4726 830.71447 -0.022674693 -0.041328626 -13.641707 5229.3971 5226.7608 9600.4726 830.71447 -0.022674693 -0.041328626 Loop time of 1.083e-06 on 1 procs for 0 steps with 36 atoms 461.7% 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 | | 1.083e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029856355 -13.641726 3482.8164 3480.615 7816.8448 830.52015 -0.061163692 0.039917144 -13.641726 3482.8164 3480.615 7816.8448 830.52015 -0.061163692 0.039917144 Loop time of 7.31e-07 on 1 procs for 0 steps with 36 atoms 273.6% 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 | | 7.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029816431 -13.641735 1743.7983 1741.8675 6038.1144 828.41281 -0.032178744 0.0085714159 -13.641735 1743.7983 1741.8675 6038.1144 828.41281 -0.032178744 0.0085714159 Loop time of 1.111e-06 on 1 procs for 0 steps with 36 atoms 270.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.111e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.002982484 -13.641741 10.367319 8.4897732 4266.3029 826.48353 0.0012500263 0.011227387 -13.641741 10.367319 8.4897732 4266.3029 826.48353 0.0012500263 0.011227387 Loop time of 1.212e-06 on 1 procs for 0 steps with 36 atoms 247.5% 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 | | 1.212e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029857299 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265866 0.0079048029 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265866 0.0079048029 Loop time of 1.322e-06 on 1 procs for 0 steps with 36 atoms 226.9% 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 | | 1.322e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029183122 -13.641747 -3441.8072 -3441.7005 742.28552 826.98994 -0.046607931 0.0025392588 -13.641747 -3441.8072 -3441.7005 742.28552 826.98994 -0.046607931 0.0025392588 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 305.5% 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 | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029798546 -13.641733 -5159.6768 -5162.6368 -1015.0502 824.53629 0.0023350203 0.029129236 -13.641733 -5159.6768 -5162.6368 -1015.0502 824.53629 0.0023350203 0.029129236 Loop time of 1.322e-06 on 1 procs for 0 steps with 36 atoms 226.9% 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 | | 1.322e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029827662 -13.641714 -6871.6356 -6875.6142 -2762.3458 823.63345 0.054955225 0.011039083 -13.641714 -6871.6356 -6875.6142 -2762.3458 823.63345 0.054955225 0.011039083 Loop time of 1.073e-06 on 1 procs for 0 steps with 36 atoms 186.4% 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 | | 1.073e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029858381 -13.641711 -8582.5891 -8583.9689 -4512.4747 825.36234 -0.044834708 -0.05201467 -13.641711 -8582.5891 -8583.9689 -4512.4747 825.36234 -0.044834708 -0.05201467 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 356.3% 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 | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029787166 -13.64168 -10284.606 -10286.342 -6249.9117 821.42948 0.055095607 -0.022444793 -13.64168 -10284.606 -10286.342 -6249.9117 821.42948 0.055095607 -0.022444793 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 302.4% 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 | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029811132 -13.641646 -11980.298 -11984.976 -7979.2943 821.88175 -0.0036096422 -0.025790929 -13.641646 -11980.298 -11984.976 -7979.2943 821.88175 -0.0036096422 -0.025790929 Loop time of 1.142e-06 on 1 procs for 0 steps with 36 atoms 262.7% 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 | | 1.142e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029219526 -13.641623 -13678.933 -13678.892 -9708.1523 825.00094 0.019997986 -0.020905722 -13.641623 -13678.933 -13678.892 -9708.1523 825.00094 0.019997986 -0.020905722 Loop time of 7.92e-07 on 1 procs for 0 steps with 36 atoms 252.5% 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 | | 7.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029236353 -13.641585 -15366.73 -15367.798 -11430.407 820.22134 0.012964293 0.012876372 -13.641585 -15366.73 -15367.798 -11430.407 820.22134 0.012964293 0.012876372 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029799578 -13.641535 -17046.804 -17049.522 -13145.211 816.59557 -0.063651949 -0.05502349 -13.641535 -17046.804 -17049.522 -13145.211 816.59557 -0.063651949 -0.05502349 Loop time of 6.51e-07 on 1 procs for 0 steps with 36 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029840574 -13.641486 -18720.057 -18723.849 -14858.25 816.71464 0.0164488 -0.03891998 -13.641486 -18720.057 -18723.849 -14858.25 816.71464 0.0164488 -0.03891998 Loop time of 6.81e-07 on 1 procs for 0 steps with 36 atoms 293.7% 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 | | 6.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0029836724 -13.641438 -20389.904 -20392.41 -16569.481 815.08184 0.032339433 -0.0061556021 -13.641438 -20389.904 -20392.41 -16569.481 815.08184 0.032339433 -0.0061556021 Loop time of 6.72e-07 on 1 procs for 0 steps with 36 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0031590501 -13.641377 -22051.064 -22052.859 -18269.259 813.11887 -0.037655665 -0.023758 -13.641377 -22051.064 -22052.859 -18269.259 813.11887 -0.037655665 -0.023758 Loop time of 1.032e-06 on 1 procs for 0 steps with 36 atoms 290.7% 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 | | 1.032e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0034340671 -13.641307 -23706.025 -23708.753 -19960.841 813.01258 -0.061265615 0.020427508 -13.641307 -23706.025 -23708.753 -19960.841 813.01258 -0.061265615 0.020427508 Loop time of 1.593e-06 on 1 procs for 0 steps with 36 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 | | 1.593e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0037089863 -13.641241 -25357.39 -25359.681 -21649.373 811.69637 -0.010711806 -0.00030492317 -13.641241 -25357.39 -25359.681 -21649.373 811.69637 -0.010711806 -0.00030492317 Loop time of 1.403e-06 on 1 procs for 0 steps with 36 atoms 213.8% 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 | | 1.403e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0039988473 -13.641173 -27003.013 -27005.386 -23330.895 810.61224 0.057968479 -0.0041903842 -13.641173 -27003.013 -27005.386 -23330.895 810.61224 0.057968479 -0.0041903842 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 atoms 269.8% 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 | | 1.112e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.00427638 -13.641088 -28643.913 -28645.576 -25008.096 809.25755 -0.033392744 -0.046144305 -13.641088 -28643.913 -28645.576 -25008.096 809.25755 -0.033392744 -0.046144305 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 365.4% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.004556219 -13.640998 -30276.798 -30279.327 -26680.002 807.9363 -0.057752885 -0.040449422 -13.640998 -30276.798 -30279.327 -26680.002 807.9363 -0.057752885 -0.040449422 Loop time of 9.82e-07 on 1 procs for 0 steps with 36 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0048372135 -13.640918 -31905.443 -31908.522 -28347.233 807.27718 -0.011724853 -0.017692848 -13.640918 -31905.443 -31908.522 -28347.233 807.27718 -0.011724853 -0.017692848 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 atoms 369.9% 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 | | 8.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0051214522 -13.640822 -33530.011 -33531.762 -30007.125 806.40606 -0.047598763 0.0033601899 -13.640822 -33530.011 -33531.762 -30007.125 806.40606 -0.047598763 0.0033601899 Loop time of 7.82e-07 on 1 procs for 0 steps with 36 atoms 255.8% 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 | | 7.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 999 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0.0053947244 -13.640722 -35149.764 -35151.477 -31664.402 806.77895 0.0080044422 -0.026953657 -13.640722 -35149.764 -35151.477 -31664.402 806.77895 0.0080044422 -0.026953657 Loop time of 1.062e-06 on 1 procs for 0 steps with 36 atoms 282.5% 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 | | 1.062e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.5859440342857738 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 999 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 999 0 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265734 0.0079046688 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265734 0.0079046688 1000 0 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265734 0.0079046692 -13.641744 -1715.2588 -1719.7069 2506.2078 827.28244 0.021265734 0.0079046692 Loop time of 0.0626862 on 1 procs for 1 steps with 36 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 = -13.6417438826851 -13.6417438826851 -13.6417438826851 Force two-norm initial, final = 0.51128113 0.51128113 Force max component initial, final = 0.35412407 0.35412407 Final line search alpha, max atom move = 1.1030738e-06 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056067 | 0.056067 | 0.056067 | 0.0 | 89.44 Bond | 9.259e-06 | 9.259e-06 | 9.259e-06 | 0.0 | 0.01 Kspace | 0.00013618 | 0.00013618 | 0.00013618 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031763 | 0.0031763 | 0.0031763 | 0.0 | 5.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1851e-05 | 1.1851e-05 | 1.1851e-05 | 0.0 | 0.02 Other | | 0.003286 | | | 5.24 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1000 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1000 0.00298573 -13.641744 -1715.2589 -1719.7069 2506.2076 827.28243 0.021318193 0.007910067 -13.641744 -1715.2589 -1719.7069 2506.2076 827.28243 0.021318193 0.007910067 1056 0.0037968856 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.037389842 -0.0061606599 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.037389842 -0.0061606599 Loop time of 0.415144 on 1 procs for 56 steps with 36 atoms 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.6417438826851 -13.6417437294676 -13.6417438012607 Force two-norm initial, final = 0.0092866761 0.0094364227 Force max component initial, final = 0.00298573 0.0037968856 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36405 | 0.36405 | 0.36405 | 0.0 | 87.69 Bond | 8.4553e-05 | 8.4553e-05 | 8.4553e-05 | 0.0 | 0.02 Kspace | 0.00092995 | 0.00092995 | 0.00092995 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047946 | 0.047946 | 0.047946 | 0.0 | 11.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002129 | | | 0.51 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (0.0053794678 0.0046805076 0.070984679) to (2.9661806 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070984679) to (2.9661806 2.5687894 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.1414e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6919721e-10) triclinic box = (0.0053794678 0.0046571051 0.070629755) to (2.9661806 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440366 estimated absolute RMS force accuracy = 1.8023321e-05 estimated relative force accuracy = 1.2516504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0064536059 -13.64073 33906.704 33905.015 38924.337 847.06181 0.039913041 0.087866714 -13.64073 33906.704 33905.015 38924.337 847.06181 0.039913041 0.087866714 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 287.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130278 ave 130278 max 130278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130278 Ave neighs/atom = 3618.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053808195 0.0046571051 0.070629755) to (2.9669258 2.5687894 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070629755) to (2.9669258 2.5694348 29.444986) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4818717 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.105693e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6735122e-10) triclinic box = (0.0053808195 0.0046582752 0.070647501) to (2.9669258 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18440111 estimated absolute RMS force accuracy = 1.8025031e-05 estimated relative force accuracy = 1.2517691e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0061470009 -13.640827 32072.819 32069.595 37045.674 844.39998 0.013622406 0.0067448822 -13.640827 32072.819 32069.595 37045.674 844.39998 0.013622406 0.0067448822 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130182 ave 130182 max 130182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130182 Ave neighs/atom = 3616.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053821711 0.0046582752 0.070647501) to (2.9676711 2.5694348 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070647501) to (2.9676711 2.5700802 29.452384) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4822441 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1074784e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6744352e-10) triclinic box = (0.0053821711 0.0046594453 0.070665247) to (2.9676711 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439856 estimated absolute RMS force accuracy = 1.8026784e-05 estimated relative force accuracy = 1.2518908e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0058466754 -13.640921 30242.519 30240.356 35173.051 845.82138 -0.010137147 0.014528874 -13.640921 30242.519 30240.356 35173.051 845.82138 -0.010137147 0.014528874 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 130038 ave 130038 max 130038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130038 Ave neighs/atom = 3612.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053835227 0.0046594453 0.070665247) to (2.9684164 2.5700802 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070665247) to (2.9684164 2.5707256 29.459782) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4826164 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1092637e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6753582e-10) triclinic box = (0.0053835227 0.0046606155 0.070682994) to (2.9684164 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.184396 estimated absolute RMS force accuracy = 1.8028578e-05 estimated relative force accuracy = 1.2520155e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.005540909 -13.641019 28419.276 28415.87 33306.767 843.87549 0.0087227335 0.0029363686 -13.641019 28419.276 28415.87 33306.767 843.87549 0.0087227335 0.0029363686 Loop time of 1.042e-06 on 1 procs for 0 steps with 36 atoms 287.9% 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129874 ave 129874 max 129874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129874 Ave neighs/atom = 3607.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053848743 0.0046606155 0.070682994) to (2.9691617 2.5707256 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.070682994) to (2.9691617 2.5713711 29.46718) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.4829887 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1110491e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6762812e-10) triclinic box = (0.0053848743 0.0046617856 0.07070074) to (2.9691617 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18439345 estimated absolute RMS force accuracy = 1.8030416e-05 estimated relative force accuracy = 1.2521431e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0052325955 -13.6411 26601.081 26600.182 31453.151 840.82337 0.032394154 -0.023849504 -13.6411 26601.081 26600.182 31453.151 840.82337 0.032394154 -0.023849504 Loop time of 7.41e-07 on 1 procs for 0 steps with 36 atoms 269.9% 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 | | 7.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129646 ave 129646 max 129646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129646 Ave neighs/atom = 3601.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005386226 0.0046617856 0.07070074) to (2.9699069 2.5713711 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.07070074) to (2.9699069 2.5720165 29.474579) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.483361 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1128344e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6772042e-10) triclinic box = (0.005386226 0.0046629557 0.070718486) to (2.9699069 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843909 estimated absolute RMS force accuracy = 1.8032297e-05 estimated relative force accuracy = 1.2522737e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.00493882 -13.641173 24792.823 24789.172 29600.823 841.45043 -0.053297146 -0.0017532166 -13.641173 24792.823 24789.172 29600.823 841.45043 -0.053297146 -0.0017532166 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 262.8% 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 | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129422 ave 129422 max 129422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129422 Ave neighs/atom = 3595.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053875776 0.0046629557 0.070718486) to (2.9706522 2.5720165 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070718486) to (2.9706522 2.5726619 29.481977) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4837334 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1146198e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6781272e-10) triclinic box = (0.0053875776 0.0046641258 0.070736232) to (2.9706522 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438835 estimated absolute RMS force accuracy = 1.8034221e-05 estimated relative force accuracy = 1.2524073e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0046310287 -13.641254 22983.815 22982.116 27752.284 842.18039 0.0072606794 0.0096734127 -13.641254 22983.815 22982.116 27752.284 842.18039 0.0072606794 0.0096734127 Loop time of 8.11e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129078 ave 129078 max 129078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129078 Ave neighs/atom = 3585.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053889292 0.0046641258 0.070736232) to (2.9713975 2.5726619 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070736232) to (2.9713975 2.5733073 29.489375) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.4841057 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1164051e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6790502e-10) triclinic box = (0.0053889292 0.004665296 0.070753978) to (2.9713975 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843858 estimated absolute RMS force accuracy = 1.8036189e-05 estimated relative force accuracy = 1.252544e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0043189439 -13.641329 21182.195 21180.036 25910.506 839.30706 -0.084012174 -0.005615611 -13.641329 21182.195 21180.036 25910.506 839.30706 -0.084012174 -0.005615611 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128726 ave 128726 max 128726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128726 Ave neighs/atom = 3575.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053902808 0.004665296 0.070753978) to (2.9721427 2.5733073 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070753978) to (2.9721427 2.5739528 29.496773) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.484478 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1181905e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6799732e-10) triclinic box = (0.0053902808 0.0046664661 0.070771724) to (2.9721427 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18438325 estimated absolute RMS force accuracy = 1.8038202e-05 estimated relative force accuracy = 1.2526838e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0040238405 -13.641385 19388.485 19386.294 24076.386 836.75331 0.010476033 -0.00055136639 -13.641385 19388.485 19386.294 24076.386 836.75331 0.010476033 -0.00055136639 Loop time of 9.11e-07 on 1 procs for 0 steps with 36 atoms 439.1% 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 | | 9.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128538 ave 128538 max 128538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128538 Ave neighs/atom = 3570.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053916325 0.0046664661 0.070771724) to (2.972888 2.5739528 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070771724) to (2.972888 2.5745982 29.504171) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4848504 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1199758e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6808962e-10) triclinic box = (0.0053916325 0.0046676362 0.070789471) to (2.972888 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843807 estimated absolute RMS force accuracy = 1.8040259e-05 estimated relative force accuracy = 1.2528266e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037326577 -13.641444 17599.864 17597.799 22245.176 838.62685 -0.05261168 0.037269861 -13.641444 17599.864 17597.799 22245.176 838.62685 -0.05261168 0.037269861 Loop time of 8.12e-07 on 1 procs for 0 steps with 36 atoms 246.3% 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 | | 8.12e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128422 ave 128422 max 128422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128422 Ave neighs/atom = 3567.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053929841 0.0046676362 0.070789471) to (2.9736333 2.5745982 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070789471) to (2.9736333 2.5752436 29.51157) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.4852227 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1217612e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6818192e-10) triclinic box = (0.0053929841 0.0046688063 0.070807217) to (2.9736333 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437815 estimated absolute RMS force accuracy = 1.8042361e-05 estimated relative force accuracy = 1.2529726e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.003756602 -13.641504 15814.614 15812.23 20418.637 837.66478 0.0032697425 0.026877568 -13.641504 15814.614 15812.23 20418.637 837.66478 0.0032697425 0.026877568 Loop time of 8.41e-07 on 1 procs for 0 steps with 36 atoms 237.8% 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 | | 8.41e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128106 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 3558.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053943357 0.0046688063 0.070807217) to (2.9743786 2.5752436 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070807217) to (2.9743786 2.575889 29.518968) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.485595 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1235465e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6827421e-10) triclinic box = (0.0053943357 0.0046699765 0.070824963) to (2.9743786 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843756 estimated absolute RMS force accuracy = 1.8044509e-05 estimated relative force accuracy = 1.2531218e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037652448 -13.641545 14036.233 14033.657 18601.518 834.13974 -0.046704273 -0.0098257798 -13.641545 14036.233 14033.657 18601.518 834.13974 -0.046704273 -0.0098257798 Loop time of 8.02e-07 on 1 procs for 0 steps with 36 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127930 ave 127930 max 127930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127930 Ave neighs/atom = 3553.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053956873 0.0046699765 0.070824963) to (2.9751238 2.575889 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070824963) to (2.9751238 2.5765345 29.526366) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4859674 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1253319e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6836651e-10) triclinic box = (0.0053956873 0.0046711466 0.070842709) to (2.9751238 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18437305 estimated absolute RMS force accuracy = 1.8046702e-05 estimated relative force accuracy = 1.2532741e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032318671 -13.641588 12263.335 12262.488 16788.085 835.52103 -0.0062949418 -0.012168553 -13.641588 12263.335 12262.488 16788.085 835.52103 -0.0062949418 -0.012168553 Loop time of 7.61e-07 on 1 procs for 0 steps with 36 atoms 394.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127898 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 3552.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005397039 0.0046711466 0.070842709) to (2.9758691 2.5765345 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070842709) to (2.9758691 2.5771799 29.533764) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.4863397 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1271172e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6845881e-10) triclinic box = (0.005397039 0.0046723167 0.070860455) to (2.9758691 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843705 estimated absolute RMS force accuracy = 1.8048942e-05 estimated relative force accuracy = 1.2534296e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032324025 -13.641632 10496.002 10492.501 14986.029 835.10174 0.03739697 0.010145324 -13.641632 10496.002 10492.501 14986.029 835.10174 0.03739697 0.010145324 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127894 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 3552.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053983906 0.0046723167 0.070860455) to (2.9766144 2.5771799 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070860455) to (2.9766144 2.5778253 29.541163) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.486712 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1289026e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6855111e-10) triclinic box = (0.0053983906 0.0046734869 0.070878202) to (2.9766144 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436796 estimated absolute RMS force accuracy = 1.8051228e-05 estimated relative force accuracy = 1.2535884e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037638977 -13.641663 8732.6766 8731.5162 13184.594 832.42705 0.041639548 -0.067253717 -13.641663 8732.6766 8731.5162 13184.594 832.42705 0.041639548 -0.067253717 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 249.7% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127882 ave 127882 max 127882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127882 Ave neighs/atom = 3552.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0053997422 0.0046734869 0.070878202) to (2.9773596 2.5778253 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070878202) to (2.9773596 2.5784707 29.548561) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4870843 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1306879e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6864341e-10) triclinic box = (0.0053997422 0.004674657 0.070895948) to (2.9773596 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436541 estimated absolute RMS force accuracy = 1.8053561e-05 estimated relative force accuracy = 1.2537504e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032225281 -13.641686 6978.5443 6975.7723 11391.491 830.85808 0.015478092 0.014221026 -13.641686 6978.5443 6975.7723 11391.491 830.85808 0.015478092 0.014221026 Loop time of 8.81e-07 on 1 procs for 0 steps with 36 atoms 227.0% 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 | | 8.81e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127842 ave 127842 max 127842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127842 Ave neighs/atom = 3551.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054010938 0.004674657 0.070895948) to (2.9781049 2.5784707 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070895948) to (2.9781049 2.5791162 29.555959) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.4874567 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1324733e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6873571e-10) triclinic box = (0.0054010938 0.0046758271 0.070913694) to (2.9781049 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436287 estimated absolute RMS force accuracy = 1.8055942e-05 estimated relative force accuracy = 1.2539157e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032301033 -13.641707 5228.7152 5226.115 9601.4176 830.6606 -0.0092979511 -0.025223279 -13.641707 5228.7152 5226.115 9601.4176 830.6606 -0.0092979511 -0.025223279 Loop time of 8.02e-07 on 1 procs for 0 steps with 36 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127766 ave 127766 max 127766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127766 Ave neighs/atom = 3549.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054024455 0.0046758271 0.070913694) to (2.9788502 2.5791162 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.070913694) to (2.9788502 2.5797616 29.563357) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.487829 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.1342586e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6882801e-10) triclinic box = (0.0054024455 0.0046769972 0.07093144) to (2.9788502 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18436032 estimated absolute RMS force accuracy = 1.805837e-05 estimated relative force accuracy = 1.2540844e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037647422 -13.641726 3482.2423 3480.0068 7817.6227 830.47165 0.0090738752 -0.011369012 -13.641726 3482.2423 3480.0068 7817.6227 830.47165 0.0090738752 -0.011369012 Loop time of 8.42e-07 on 1 procs for 0 steps with 36 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127606 ave 127606 max 127606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127606 Ave neighs/atom = 3544.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054037971 0.0046769972 0.07093144) to (2.9795955 2.5797616 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.07093144) to (2.9795955 2.580407 29.570756) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4882013 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.136044e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6892031e-10) triclinic box = (0.0054037971 0.0046781674 0.070949186) to (2.9795955 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435778 estimated absolute RMS force accuracy = 1.8060847e-05 estimated relative force accuracy = 1.2542564e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032240033 -13.641735 1743.1466 1741.2904 6038.9813 828.36778 -0.004995702 -0.042340782 -13.641735 1743.1466 1741.2904 6038.9813 828.36778 -0.004995702 -0.042340782 Loop time of 8.71e-07 on 1 procs for 0 steps with 36 atoms 229.6% 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 | | 8.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127578 ave 127578 max 127578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127578 Ave neighs/atom = 3543.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054051487 0.0046781674 0.070949186) to (2.9803407 2.580407 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070949186) to (2.9803407 2.5810524 29.578154) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.4885737 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1378293e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6901261e-10) triclinic box = (0.0054051487 0.0046793375 0.070966932) to (2.9803407 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435523 estimated absolute RMS force accuracy = 1.8063372e-05 estimated relative force accuracy = 1.2544317e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.003793966 -13.641741 9.6786111 7.8692298 4267.0574 826.51201 -0.005357622 -0.0072318143 -13.641741 9.6786111 7.8692298 4267.0574 826.51201 -0.005357622 -0.0072318143 Loop time of 8.72e-07 on 1 procs for 0 steps with 36 atoms 229.4% 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 | | 8.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127482 ave 127482 max 127482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127482 Ave neighs/atom = 3541.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054065003 0.0046793375 0.070966932) to (2.981086 2.5810524 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070966932) to (2.981086 2.5816979 29.585552) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.488946 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1396147e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6910491e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032279574 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.037389762 -0.0061606611 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.037389762 -0.0061606611 Loop time of 6.71e-07 on 1 procs for 0 steps with 36 atoms 298.1% 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 | | 6.71e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005407852 0.0046805076 0.070984679) to (2.9818313 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.070984679) to (2.9818313 2.5823433 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1414e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6919721e-10) triclinic box = (0.005407852 0.0046816777 0.071002425) to (2.9818313 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435015 estimated absolute RMS force accuracy = 1.806857e-05 estimated relative force accuracy = 1.2547927e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032250294 -13.641747 -3442.3684 -3442.3705 743.08023 826.94372 -0.0062595137 0.0042852216 -13.641747 -3442.3684 -3442.3705 743.08023 826.94372 -0.0062595137 0.0042852216 Loop time of 7.51e-07 on 1 procs for 0 steps with 36 atoms 266.3% 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 | | 7.51e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127266 ave 127266 max 127266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127266 Ave neighs/atom = 3535.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054092036 0.0046816777 0.071002425) to (2.9825765 2.5823433 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071002425) to (2.9825765 2.5829887 29.600349) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.4896906 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1431854e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6928951e-10) triclinic box = (0.0054092036 0.0046828479 0.071020171) to (2.9825765 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434761 estimated absolute RMS force accuracy = 1.8071243e-05 estimated relative force accuracy = 1.2549784e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037728714 -13.641733 -5160.3015 -5163.2767 -1014.0692 824.51865 -0.041459374 0.030669732 -13.641733 -5160.3015 -5163.2767 -1014.0692 824.51865 -0.041459374 0.030669732 Loop time of 9.31e-07 on 1 procs for 0 steps with 36 atoms 214.8% 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 | | 9.31e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127218 ave 127218 max 127218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127218 Ave neighs/atom = 3533.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054105552 0.0046828479 0.071020171) to (2.9833218 2.5829887 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071020171) to (2.9833218 2.5836341 29.607747) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.490063 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1449707e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6938181e-10) triclinic box = (0.0054105552 0.004684018 0.071037917) to (2.9833218 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434507 estimated absolute RMS force accuracy = 1.8073967e-05 estimated relative force accuracy = 1.2551676e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0032247498 -13.641714 -6872.3217 -6876.2169 -2761.5966 823.55704 0.052852971 0.047323843 -13.641714 -6872.3217 -6876.2169 -2761.5966 823.55704 0.052852971 0.047323843 Loop time of 9.52e-07 on 1 procs for 0 steps with 36 atoms 210.1% 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 | | 9.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127162 ave 127162 max 127162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127162 Ave neighs/atom = 3532.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054119068 0.004684018 0.071037917) to (2.9840671 2.5836341 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071037917) to (2.9840671 2.5842796 29.615145) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4904353 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1467561e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6947411e-10) triclinic box = (0.0054119068 0.0046851881 0.071055663) to (2.9840671 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18434252 estimated absolute RMS force accuracy = 1.8076742e-05 estimated relative force accuracy = 1.2553602e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037981744 -13.641711 -8583.1879 -8584.5241 -4511.6397 825.33713 0.014035606 -0.020474883 -13.641711 -8583.1879 -8584.5241 -4511.6397 825.33713 0.014035606 -0.020474883 Loop time of 6.62e-07 on 1 procs for 0 steps with 36 atoms 302.1% 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 | | 6.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127034 ave 127034 max 127034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127034 Ave neighs/atom = 3528.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054132585 0.0046851881 0.071055663) to (2.9848124 2.5842796 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071055663) to (2.9848124 2.584925 29.622543) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.4908076 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1485414e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.6956641e-10) triclinic box = (0.0054132585 0.0046863582 0.071073409) to (2.9848124 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433998 estimated absolute RMS force accuracy = 1.8079568e-05 estimated relative force accuracy = 1.2555565e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037769207 -13.64168 -10285.177 -10286.967 -6248.9948 821.43078 -0.026984634 0.0095290187 -13.64168 -10285.177 -10286.967 -6248.9948 821.43078 -0.026984634 0.0095290187 Loop time of 7.21e-07 on 1 procs for 0 steps with 36 atoms 277.4% 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 | | 7.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126874 ave 126874 max 126874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126874 Ave neighs/atom = 3524.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054146101 0.0046863582 0.071073409) to (2.9855576 2.584925 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071073409) to (2.9855576 2.5855704 29.629942) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.49118 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1503268e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.696587e-10) triclinic box = (0.0054146101 0.0046875284 0.071091156) to (2.9855576 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433745 estimated absolute RMS force accuracy = 1.8082445e-05 estimated relative force accuracy = 1.2557563e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.00376601 -13.641646 -11980.848 -11985.585 -7978.4829 821.87487 -0.048362872 0.015469452 -13.641646 -11980.848 -11985.585 -7978.4829 821.87487 -0.048362872 0.015469452 Loop time of 6.41e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126746 ave 126746 max 126746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126746 Ave neighs/atom = 3520.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054159617 0.0046875284 0.071091156) to (2.9863029 2.5855704 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071091156) to (2.9863029 2.5862158 29.63734) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4915523 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1521121e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.69751e-10) triclinic box = (0.0054159617 0.0046886985 0.071108902) to (2.9863029 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433491 estimated absolute RMS force accuracy = 1.8085374e-05 estimated relative force accuracy = 1.2559597e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.003230572 -13.641623 -13679.481 -13679.505 -9707.3167 824.96802 -0.036310618 -0.0051331364 -13.641623 -13679.481 -13679.505 -9707.3167 824.96802 -0.036310618 -0.0051331364 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126534 ave 126534 max 126534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126534 Ave neighs/atom = 3514.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054173133 0.0046886985 0.071108902) to (2.9870482 2.5862158 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071108902) to (2.9870482 2.5868613 29.644738) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.4919246 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1538975e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.698433e-10) triclinic box = (0.0054173133 0.0046898686 0.071126648) to (2.9870482 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18433237 estimated absolute RMS force accuracy = 1.8088356e-05 estimated relative force accuracy = 1.2561668e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037655778 -13.641585 -15367.339 -15368.357 -11429.463 820.1966 -0.082719317 -0.015683643 -13.641585 -15367.339 -15368.357 -11429.463 820.1966 -0.082719317 -0.015683643 Loop time of 7.81e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126434 ave 126434 max 126434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126434 Ave neighs/atom = 3512.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005418665 0.0046898686 0.071126648) to (2.9877934 2.5868613 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071126648) to (2.9877934 2.5875067 29.652136) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.492297 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1556828e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.699356e-10) triclinic box = (0.005418665 0.0046910388 0.071144394) to (2.9877934 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432983 estimated absolute RMS force accuracy = 1.8091391e-05 estimated relative force accuracy = 1.2563776e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037643464 -13.641535 -17047.369 -17050.164 -13144.324 816.56297 0.02355925 -0.069164774 -13.641535 -17047.369 -17050.164 -13144.324 816.56297 0.02355925 -0.069164774 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126266 ave 126266 max 126266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126266 Ave neighs/atom = 3507.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054200166 0.0046910388 0.071144394) to (2.9885387 2.5875067 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.071144394) to (2.9885387 2.5881521 29.659534) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4926693 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1574682e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.700279e-10) triclinic box = (0.0054200166 0.0046922089 0.07116214) to (2.9885387 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432729 estimated absolute RMS force accuracy = 1.8094479e-05 estimated relative force accuracy = 1.256592e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037615259 -13.641487 -18720.692 -18724.504 -14857.554 816.65993 -0.0090359514 -0.028472158 -13.641487 -18720.692 -18724.504 -14857.554 816.65993 -0.0090359514 -0.028472158 Loop time of 7.71e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126246 ave 126246 max 126246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126246 Ave neighs/atom = 3506.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054213682 0.0046922089 0.07116214) to (2.989284 2.5881521 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.07116214) to (2.989284 2.5887975 29.666933) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4930416 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1592535e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.701202e-10) triclinic box = (0.0054213682 0.004693379 0.071179886) to (2.989284 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432476 estimated absolute RMS force accuracy = 1.8097621e-05 estimated relative force accuracy = 1.2568102e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0037665192 -13.641438 -20390.508 -20393.085 -16568.68 815.06809 0.077758818 -0.061869178 -13.641438 -20390.508 -20393.085 -16568.68 815.06809 0.077758818 -0.061869178 Loop time of 8.22e-07 on 1 procs for 0 steps with 36 atoms 365.0% 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 | | 8.22e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126186 ave 126186 max 126186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126186 Ave neighs/atom = 3505.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054227198 0.004693379 0.071179886) to (2.9900293 2.5887975 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071179886) to (2.9900293 2.589443 29.674331) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4934139 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1610389e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.702125e-10) triclinic box = (0.0054227198 0.0046945491 0.071197633) to (2.9900293 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18432222 estimated absolute RMS force accuracy = 1.8100817e-05 estimated relative force accuracy = 1.2570322e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.003762187 -13.641376 -22051.587 -22053.452 -18268.424 813.07323 0.014602131 -0.023184531 -13.641376 -22051.587 -22053.452 -18268.424 813.07323 0.014602131 -0.023184531 Loop time of 8.21e-07 on 1 procs for 0 steps with 36 atoms 243.6% 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 | | 8.21e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126058 ave 126058 max 126058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126058 Ave neighs/atom = 3501.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054240715 0.0046945491 0.071197633) to (2.9907745 2.589443 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071197633) to (2.9907745 2.5900884 29.681729) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4937863 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1628242e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703048e-10) triclinic box = (0.0054240715 0.0046957193 0.071215379) to (2.9907745 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431969 estimated absolute RMS force accuracy = 1.8104068e-05 estimated relative force accuracy = 1.2572579e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0033554574 -13.641307 -23706.604 -23709.409 -19959.997 812.92535 -0.0029760854 -0.023063897 -13.641307 -23706.604 -23709.409 -19959.997 812.92535 -0.0029760854 -0.023063897 Loop time of 7.72e-07 on 1 procs for 0 steps with 36 atoms 259.1% 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 | | 7.72e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126026 ave 126026 max 126026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126026 Ave neighs/atom = 3500.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054254231 0.0046957193 0.071215379) to (2.9915198 2.5900884 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071215379) to (2.9915198 2.5907338 29.689127) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4941586 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1646096e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.703971e-10) triclinic box = (0.0054254231 0.0046968894 0.071233125) to (2.9915198 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431715 estimated absolute RMS force accuracy = 1.8107373e-05 estimated relative force accuracy = 1.2574875e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0036288517 -13.641241 -25357.991 -25360.281 -21648.486 811.69935 0.019613603 0.01345205 -13.641241 -25357.991 -25360.281 -21648.486 811.69935 0.019613603 0.01345205 Loop time of 1.082e-06 on 1 procs for 0 steps with 36 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 | | 1.082e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 126022 ave 126022 max 126022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 126022 Ave neighs/atom = 3500.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054267747 0.0046968894 0.071233125) to (2.9922651 2.5907338 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071233125) to (2.9922651 2.5913792 29.696526) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4945309 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1663949e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.704894e-10) triclinic box = (0.0054267747 0.0046980595 0.071250871) to (2.9922651 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431462 estimated absolute RMS force accuracy = 1.8110735e-05 estimated relative force accuracy = 1.2577209e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0039171051 -13.641172 -27003.578 -27005.889 -23330.085 810.62558 0.021772537 0.0034924262 -13.641172 -27003.578 -27005.889 -23330.085 810.62558 0.021772537 0.0034924262 Loop time of 1.403e-06 on 1 procs for 0 steps with 36 atoms 356.4% 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 | | 1.403e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125990 ave 125990 max 125990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125990 Ave neighs/atom = 3499.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054281263 0.0046980595 0.071250871) to (2.9930103 2.5913792 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071250871) to (2.9930103 2.5920247 29.703924) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4949033 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1681803e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.705817e-10) triclinic box = (0.0054281263 0.0046992296 0.071268617) to (2.9930103 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18431208 estimated absolute RMS force accuracy = 1.8114153e-05 estimated relative force accuracy = 1.2579583e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0041967153 -13.641089 -28644.651 -28646.204 -25007.317 809.23333 -0.040215546 0.0048297576 -13.641089 -28644.651 -28646.204 -25007.317 809.23333 -0.040215546 0.0048297576 Loop time of 6.21e-07 on 1 procs for 0 steps with 36 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: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125930 ave 125930 max 125930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125930 Ave neighs/atom = 3498.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.005429478 0.0046992296 0.071268617) to (2.9937556 2.5920247 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071268617) to (2.9937556 2.5926701 29.711322) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4952756 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.1699656e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.70674e-10) triclinic box = (0.005429478 0.0047003998 0.071286363) to (2.9937556 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430955 estimated absolute RMS force accuracy = 1.8117627e-05 estimated relative force accuracy = 1.2581995e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0044764345 -13.640999 -30277.562 -30280.048 -26679.259 807.85452 0.020398726 0.010394791 -13.640999 -30277.562 -30280.048 -26679.259 807.85452 0.020398726 0.010394791 Loop time of 7.42e-07 on 1 procs for 0 steps with 36 atoms 269.5% 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 | | 7.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125862 ave 125862 max 125862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125862 Ave neighs/atom = 3496.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054308296 0.0047003998 0.071286363) to (2.9945009 2.5926701 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.071286363) to (2.9945009 2.5933155 29.71872) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4956479 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.171751e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.707663e-10) triclinic box = (0.0054308296 0.0047015699 0.07130411) to (2.9945009 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430702 estimated absolute RMS force accuracy = 1.8121158e-05 estimated relative force accuracy = 1.2584448e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0047569722 -13.640918 -31906.089 -31909.181 -28346.465 807.2031 8.3950668e-05 0.012918043 -13.640918 -31906.089 -31909.181 -28346.465 807.2031 8.3950668e-05 0.012918043 Loop time of 6.61e-07 on 1 procs for 0 steps with 36 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125742 ave 125742 max 125742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125742 Ave neighs/atom = 3492.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054321812 0.0047015699 0.07130411) to (2.9952462 2.5933155 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.07130411) to (2.9952462 2.5939609 29.726119) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4960203 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1735363e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.708586e-10) triclinic box = (0.0054321812 0.00470274 0.071321856) to (2.9952462 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430449 estimated absolute RMS force accuracy = 1.8124747e-05 estimated relative force accuracy = 1.258694e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0050409298 -13.640821 -33530.605 -33532.359 -30006.238 806.40241 0.056111239 0.042482309 -13.640821 -33530.605 -33532.359 -30006.238 806.40241 0.056111239 0.042482309 Loop time of 7.52e-07 on 1 procs for 0 steps with 36 atoms 531.9% 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 | | 7.52e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125622 ave 125622 max 125622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125622 Ave neighs/atom = 3489.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0054335328 0.00470274 0.071321856) to (2.9959914 2.5939609 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071321856) to (2.9959914 2.5946064 29.733517) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4963926 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.1753217e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7095089e-10) triclinic box = (0.0054335328 0.0047039102 0.071339602) to (2.9959914 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18430196 estimated absolute RMS force accuracy = 1.8128393e-05 estimated relative force accuracy = 1.2589472e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 1056 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0.0053146693 -13.640722 -35150.392 -35152.005 -31663.47 806.73602 -0.025885263 -0.042231141 -13.640722 -35150.392 -35152.005 -31663.47 806.73602 -0.025885263 -0.042231141 Loop time of 7.62e-07 on 1 procs for 0 steps with 36 atoms 262.5% 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 | | 7.62e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 125524 ave 125524 max 125524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 125524 Ave neighs/atom = 3486.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 309.6785365520919413 found at scale 1 at step number 0 Changing box ... triclinic box = (0.0054065003 0.0047039102 0.071339602) to (2.981086 2.5946064 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.071339602) to (2.981086 2.5816979 29.740915) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4967649 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.177107e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.7104319e-10) triclinic box = (0.0054065003 0.0046805076 0.070984679) to (2.981086 2.5816979 29.59295) with tilt (-1.4893183 -7.1414e-10 -3.6919721e-10) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18435269 estimated absolute RMS force accuracy = 1.8065946e-05 estimated relative force accuracy = 1.2546105e-06 KSpace vectors: actual max1d max3d = 8 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 1056 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1056 0 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.03738948 -0.0061606874 -13.641744 -1715.7845 -1720.3235 2507.0724 827.27963 0.03738948 -0.0061606874 1067 0 -13.641757 -4.8271305 -5.0067858 8.0529707 1.080468 0.062506776 -0.0023549411 -13.641757 -4.8271305 -5.0067858 8.0529707 1.080468 0.062506776 -0.0023549411 Loop time of 0.105722 on 1 procs for 11 steps with 36 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 = -13.6417438008469 -13.6417574502176 -13.6417574502176 Force two-norm initial, final = 0.51144227 0.0015132263 Force max component initial, final = 0.35424626 0.0011368853 Final line search alpha, max atom move = 0.044721372 5.084307e-05 Iterations, force evaluations = 11 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.09459 | 0.09459 | 0.09459 | 0.0 | 89.47 Bond | 1.4505e-05 | 1.4505e-05 | 1.4505e-05 | 0.0 | 0.01 Kspace | 0.00021212 | 0.00021212 | 0.00021212 | 0.0 | 0.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049971 | 0.0049971 | 0.0049971 | 0.0 | 4.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4678e-05 | 1.4678e-05 | 1.4678e-05 | 0.0 | 0.01 Other | | 0.005894 | | | 5.57 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127282 ave 127282 max 127282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127282 Ave neighs/atom = 3535.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843532 estimated absolute RMS force accuracy = 1.8081043e-05 estimated relative force accuracy = 1.255659e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 1067 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) = 34.95 | 34.95 | 34.95 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 1067 0.0098914603 -13.641757 -4.8276007 -5.0072536 8.0529849 1.0804682 0.062502604 -0.0023555968 -13.641757 -4.8276007 -5.0072536 8.0529849 1.0804682 0.062502604 -0.0023555968 1251 0.0030555034 -13.641756 -24.79881 -25.050821 38.533751 1.7360135 0.014064809 -0.019380978 -13.641756 -24.79881 -25.050821 38.533751 1.7360135 0.014064809 -0.019380978 Loop time of 0.945412 on 1 procs for 184 steps with 36 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 = -13.6417574502306 -13.6417556273629 -13.6417556908459 Force two-norm initial, final = 0.022332859 0.0098738309 Force max component initial, final = 0.0098914603 0.0030555034 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 184 197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88963 | 0.88963 | 0.88963 | 0.0 | 94.10 Bond | 0.00015849 | 0.00015849 | 0.00015849 | 0.0 | 0.02 Kspace | 0.002119 | 0.002119 | 0.002119 | 0.0 | 0.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0492 | 0.0492 | 0.0492 | 0.0 | 5.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0043 | | | 0.45 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 28800 ave 28800 max 28800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127330 ave 127330 max 127330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127330 Ave neighs/atom = 3536.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (2.97439764758459, 0.0, 0.0) Angstrom Relaxed b = (-1.48721125904938, 2.57590393663295, 0.0) Angstrom Relaxed c = (-5.14891081668504e-09, -1.14370392770316e-09, 29.5430268127309) Angstrom Energy per atom = -13.6417556908459 eV/atom ====================================== 2.97439764758459 2.57590393663295 29.5430268127309 -1.48721125904938 -5.14891081668504e-09 -1.14370392770316e-09 -13.6417556908459 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1843532 estimated absolute RMS force accuracy = 1.8081043e-05 estimated relative force accuracy = 1.255659e-06 KSpace vectors: actual max1d max3d = 9 6 1098 kxmax kymax kzmax = 1 1 6 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:19 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