model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_hP24_192_l_l 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 (9.6894 8.3912665 4.1859) with tilt (-4.8447 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 = 0.007 seconds Changing box ... WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 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 (9.640953 8.3912665 4.1859) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1859) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8447 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 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) = 0.18301661 estimated absolute RMS force accuracy = 1.6651431e-05 estimated relative force accuracy = 1.1563779e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 22 ghost atom cutoff = 22 binsize = 11, bins = 2 1 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair born/coul/long/cs, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6770765 -13.563236 -20393.615 -20393.615 -23614.289 -1.7398835e-09 1.4212129e-10 4.1943713e-10 -13.563236 -20393.615 -20393.615 -23614.289 -1.7398835e-09 1.4212129e-10 4.1943713e-10 Loop time of 2.274e-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 | | 2.274e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85764 ave 85764 max 85764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85764 Ave neighs/atom = 2382.3333 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 (9.6433753 8.3493102 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.1649705) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8204765 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6433753 8.351408 4.166017) with tilt (-4.8216877 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) = 0.18301403 estimated absolute RMS force accuracy = 1.6649972e-05 estimated relative force accuracy = 1.1562766e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6784394 -13.563139 -21394.1 -21394.1 -24835.972 3.6679004e-11 2.376193e-09 3.9875673e-09 -13.563139 -21394.1 -21394.1 -24835.972 3.6679004e-11 2.376193e-09 3.9875673e-09 Loop time of 9.82e-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 | | 9.82e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85716 ave 85716 max 85716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85716 Ave neighs/atom = 2381 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 (9.6457977 8.351408 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.166017) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8216877 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6457977 8.3535058 4.1670635) with tilt (-4.8228988 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) = 0.18301146 estimated absolute RMS force accuracy = 1.6648517e-05 estimated relative force accuracy = 1.1561755e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6798059 -13.563044 -22391.36 -22391.36 -26054.225 -2.7224442e-09 2.7671084e-09 4.6090366e-09 -13.563044 -22391.36 -22391.36 -26054.225 -2.7224442e-09 2.7671084e-09 4.6090366e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85644 ave 85644 max 85644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85644 Ave neighs/atom = 2379 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 (9.64822 8.3535058 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1670635) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.8228988 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.64822 8.3556037 4.1681099) with tilt (-4.82411 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) = 0.18300889 estimated absolute RMS force accuracy = 1.6647064e-05 estimated relative force accuracy = 1.1560746e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6811564 -13.562932 -23383.633 -23383.633 -27268.172 -3.2114687e-09 1.6918693e-09 3.0374582e-10 -13.562932 -23383.633 -23383.633 -27268.172 -3.2114687e-09 1.6918693e-09 3.0374582e-10 Loop time of 1.673e-06 on 1 procs for 0 steps with 36 atoms 239.1% 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 | | 1.673e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85524 ave 85524 max 85524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85524 Ave neighs/atom = 2375.6667 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 (9.6506424 8.3556037 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1681099) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.82411 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6506424 8.3577015 4.1691564) with tilt (-4.8253212 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) = 0.18300632 estimated absolute RMS force accuracy = 1.6645616e-05 estimated relative force accuracy = 1.155974e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6824959 -13.562822 -24374.978 -24374.978 -28478.173 3.1819191e-10 -2.6399427e-09 -3.7927945e-09 -13.562822 -24374.978 -24374.978 -28478.173 3.1819191e-10 -2.6399427e-09 -3.7927945e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 201.6% 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 | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85476 ave 85476 max 85476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85476 Ave neighs/atom = 2374.3333 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 (9.6530647 8.3577015 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1691564) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8253212 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6530647 8.3597993 4.1702029) with tilt (-4.8265324 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) = 0.18300375 estimated absolute RMS force accuracy = 1.664417e-05 estimated relative force accuracy = 1.1558736e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6838478 -13.562706 -25362.349 -25362.349 -29684.203 2.1487887e-09 3.5008245e-10 -1.3584364e-09 -13.562706 -25362.349 -25362.349 -29684.203 2.1487887e-09 3.5008245e-10 -1.3584364e-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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85428 ave 85428 max 85428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85428 Ave neighs/atom = 2373 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 (9.6554871 8.3597993 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1702029) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8265324 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6554871 8.3618971 4.1712494) with tilt (-4.8277435 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) = 0.18300117 estimated absolute RMS force accuracy = 1.6642728e-05 estimated relative force accuracy = 1.1557735e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6851857 -13.562593 -26346.724 -26346.724 -30887.041 -1.8093549e-09 -2.3123025e-10 -1.873368e-09 -13.562593 -26346.724 -26346.724 -30887.041 -1.8093549e-09 -2.3123025e-10 -1.873368e-09 Loop time of 1.042e-06 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 | | 1.042e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6579094 8.3618971 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1712494) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8277435 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6579094 8.3639949 4.1722958) with tilt (-4.8289547 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) = 0.1829986 estimated absolute RMS force accuracy = 1.6641289e-05 estimated relative force accuracy = 1.1556735e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6865206 -13.56246 -27326.651 -27326.651 -32085.387 1.3307771e-09 -1.8556767e-10 2.0631931e-09 -13.56246 -27326.651 -27326.651 -32085.387 1.3307771e-09 -1.8556767e-10 2.0631931e-09 Loop time of 1.053e-06 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 | | 1.053e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6603318 8.3639949 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1722958) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8289547 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6603318 8.3660927 4.1733423) with tilt (-4.8301659 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) = 0.18299604 estimated absolute RMS force accuracy = 1.6639853e-05 estimated relative force accuracy = 1.1555738e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6878549 -13.562328 -28304.537 -28304.537 -33277.388 1.5794643e-09 4.2640923e-09 8.6186566e-09 -13.562328 -28304.537 -28304.537 -33277.388 1.5794643e-09 4.2640923e-09 8.6186566e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6627541 8.3660927 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1733423) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8301659 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6627541 8.3681906 4.1743888) with tilt (-4.8313771 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) = 0.18299347 estimated absolute RMS force accuracy = 1.6638421e-05 estimated relative force accuracy = 1.1554744e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6891793 -13.562205 -29278.821 -29278.821 -34467.041 9.5815305e-10 -4.3563594e-09 -6.9623658e-09 -13.562205 -29278.821 -29278.821 -34467.041 9.5815305e-10 -4.3563594e-09 -6.9623658e-09 Loop time of 1.453e-06 on 1 procs for 0 steps with 36 atoms 206.5% 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 | | 1.453e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6651765 8.3681906 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1743888) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8313771 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6651765 8.3702884 4.1754353) with tilt (-4.8325882 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) = 0.1829909 estimated absolute RMS force accuracy = 1.6636992e-05 estimated relative force accuracy = 1.1553751e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6905011 -13.562058 -30248.994 -30248.994 -35653.252 -9.8577837e-10 1.1324258e-09 7.0593882e-10 -13.562058 -30248.994 -30248.994 -35653.252 -9.8577837e-10 1.1324258e-09 7.0593882e-10 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6675988 8.3702884 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1754353) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8325882 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6675988 8.3723862 4.1764817) with tilt (-4.8337994 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) = 0.18298833 estimated absolute RMS force accuracy = 1.6635566e-05 estimated relative force accuracy = 1.1552761e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6918244 -13.561914 -31218.305 -31218.305 -36835.492 -9.0265924e-10 -6.802694e-10 1.3738153e-09 -13.561914 -31218.305 -31218.305 -36835.492 -9.0265924e-10 -6.802694e-10 1.3738153e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85308 ave 85308 max 85308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85308 Ave neighs/atom = 2369.6667 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 (9.6700212 8.3723862 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1764817) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8337994 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6700212 8.374484 4.1775282) with tilt (-4.8350106 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) = 0.18298576 estimated absolute RMS force accuracy = 1.6634144e-05 estimated relative force accuracy = 1.1551774e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6931302 -13.561769 -32184.297 -32184.297 -38015.558 2.9065959e-09 1.1533481e-09 3.12367e-09 -13.561769 -32184.297 -32184.297 -38015.558 2.9065959e-09 1.1533481e-09 3.12367e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85260 ave 85260 max 85260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85260 Ave neighs/atom = 2368.3333 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 (9.6724435 8.374484 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1775282) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8350106 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 0 0) WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:220) triclinic box = (0 0 0) to (9.6724435 8.3765818 4.1785747) with tilt (-4.8362218 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) = 0.1829832 estimated absolute RMS force accuracy = 1.6632726e-05 estimated relative force accuracy = 1.1550789e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6944445 -13.561619 -33147.071 -33147.071 -39190.621 1.0128287e-09 5.3634556e-09 1.0811271e-08 -13.561619 -33147.071 -33147.071 -39190.621 1.0128287e-09 5.3634556e-09 1.0811271e-08 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85248 ave 85248 max 85248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85248 Ave neighs/atom = 2368 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6748659 8.3765818 4.1785747) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1785747) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8362218 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6748659 8.3786796 4.1796212) with tilt (-4.8374329 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18298063 estimated absolute RMS force accuracy = 1.6631311e-05 estimated relative force accuracy = 1.1549806e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6957514 -13.561457 -34105.424 -34105.424 -40360.88 -2.5344683e-09 3.0218763e-09 5.0530491e-09 -13.561457 -34105.424 -34105.424 -40360.88 -2.5344683e-09 3.0218763e-09 5.0530491e-09 Loop time of 9.71e-07 on 1 procs for 0 steps with 36 atoms 309.0% 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85104 ave 85104 max 85104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85104 Ave neighs/atom = 2364 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6772882 8.3786796 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1796212) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8374329 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6772882 8.3807775 4.1806676) with tilt (-4.8386441 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297807 estimated absolute RMS force accuracy = 1.66299e-05 estimated relative force accuracy = 1.1548826e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.697053 -13.561293 -35061.337 -35061.337 -41527.743 -9.2600658e-10 6.500521e-10 2.9754438e-10 -13.561293 -35061.337 -35061.337 -41527.743 -9.2600658e-10 6.500521e-10 2.9754438e-10 Loop time of 1.313e-06 on 1 procs for 0 steps with 36 atoms 228.5% 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 | | 1.313e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85008 ave 85008 max 85008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85008 Ave neighs/atom = 2361.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6797106 8.3807775 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1806676) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8386441 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6797106 8.3828753 4.1817141) with tilt (-4.8398553 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829755 estimated absolute RMS force accuracy = 1.6628492e-05 estimated relative force accuracy = 1.1547848e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6983462 -13.561131 -36014.947 -36014.947 -42691.394 -2.4130462e-09 -2.5262721e-09 -6.4008284e-09 -13.561131 -36014.947 -36014.947 -42691.394 -2.4130462e-09 -2.5262721e-09 -6.4008284e-09 Loop time of 1.312e-06 on 1 procs for 0 steps with 36 atoms 152.4% 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 | | 1.312e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84936 ave 84936 max 84936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84936 Ave neighs/atom = 2359.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6821329 8.3828753 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1817141) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8398553 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6821329 8.3849731 4.1827606) with tilt (-4.8410665 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297294 estimated absolute RMS force accuracy = 1.6627088e-05 estimated relative force accuracy = 1.1546873e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.6996452 -13.560958 -36964.632 -36964.632 -43852.193 -1.0081714e-09 -6.7538983e-10 -5.7150221e-10 -13.560958 -36964.632 -36964.632 -43852.193 -1.0081714e-09 -6.7538983e-10 -5.7150221e-10 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84912 ave 84912 max 84912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84912 Ave neighs/atom = 2358.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6845553 8.3849731 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1827606) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8410665 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6845553 8.3870709 4.1838071) with tilt (-4.8422776 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18297037 estimated absolute RMS force accuracy = 1.6625687e-05 estimated relative force accuracy = 1.1545901e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.700932 -13.56078 -37910.886 -37910.886 -45009.099 -1.1917342e-09 2.4578247e-09 3.078619e-09 -13.56078 -37910.886 -37910.886 -45009.099 -1.1917342e-09 2.4578247e-09 3.078619e-09 Loop time of 9.92e-07 on 1 procs for 0 steps with 36 atoms 100.8% 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 | | 9.92e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84672 ave 84672 max 84672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84672 Ave neighs/atom = 2352 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6869776 8.3870709 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1838071) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8422776 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6869776 8.3891687 4.1848535) with tilt (-4.8434888 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296781 estimated absolute RMS force accuracy = 1.662429e-05 estimated relative force accuracy = 1.1544931e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7022145 -13.5606 -38854.755 -38854.755 -46161.498 -1.4023753e-09 9.196577e-10 1.3024164e-09 -13.5606 -38854.755 -38854.755 -46161.498 -1.4023753e-09 9.196577e-10 1.3024164e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84528 ave 84528 max 84528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84528 Ave neighs/atom = 2348 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6894 8.3891687 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1848535) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8434888 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6894 8.3912665 4.1859) with tilt (-4.8447 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296525 estimated absolute RMS force accuracy = 1.6622897e-05 estimated relative force accuracy = 1.1543963e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7034929 -13.560421 -39796.299 -39796.299 -47311.178 -3.8885596e-09 -3.2536619e-10 -1.6248222e-11 -13.560421 -39796.299 -39796.299 -47311.178 -3.8885596e-09 -3.2536619e-10 -1.6248222e-11 Loop time of 1.002e-06 on 1 procs for 0 steps with 36 atoms 898.2% 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84264 ave 84264 max 84264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84264 Ave neighs/atom = 2340.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6918223 8.3912665 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1859) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8447 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6918223 8.3933644 4.1869465) with tilt (-4.8459112 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296269 estimated absolute RMS force accuracy = 1.6621507e-05 estimated relative force accuracy = 1.1542998e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7047703 -13.560224 -40732.701 -40732.701 -48456.605 -1.3671108e-09 1.3485135e-09 9.0345243e-10 -13.560224 -40732.701 -40732.701 -48456.605 -1.3671108e-09 1.3485135e-09 9.0345243e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 212.3% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84216 ave 84216 max 84216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84216 Ave neighs/atom = 2339.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6942447 8.3933644 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1869465) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8459112 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.6942447 8.3954622 4.1879929) with tilt (-4.8471223 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18296013 estimated absolute RMS force accuracy = 1.6620122e-05 estimated relative force accuracy = 1.1542036e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7060405 -13.560031 -41667.94 -41667.94 -49598.019 -7.7316311e-10 -9.8749267e-10 -2.2475214e-09 -13.560031 -41667.94 -41667.94 -49598.019 -7.7316311e-10 -9.8749267e-10 -2.2475214e-09 Loop time of 9.11e-07 on 1 procs for 0 steps with 36 atoms 219.5% 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 | | 9.11e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84216 ave 84216 max 84216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84216 Ave neighs/atom = 2339.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.696667 8.3954622 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1879929) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8471223 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.696667 8.39756 4.1890394) with tilt (-4.8483335 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295756 estimated absolute RMS force accuracy = 1.661874e-05 estimated relative force accuracy = 1.1541076e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7073072 -13.559838 -42599.93 -42599.93 -50736.44 -9.6294793e-10 -6.8034831e-10 -1.8715711e-09 -13.559838 -42599.93 -42599.93 -50736.44 -9.6294793e-10 -6.8034831e-10 -1.8715711e-09 Loop time of 1.803e-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 | | 1.803e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84144 ave 84144 max 84144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84144 Ave neighs/atom = 2337.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.6990894 8.39756 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1890394) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8483335 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.6990894 8.3996578 4.1900859) with tilt (-4.8495447 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182955 estimated absolute RMS force accuracy = 1.6617362e-05 estimated relative force accuracy = 1.1540119e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7085679 -13.559629 -43527.911 -43527.911 -51870.064 -2.5244063e-09 2.951543e-09 5.2697756e-09 -13.559629 -43527.911 -43527.911 -51870.064 -2.5244063e-09 2.951543e-09 5.2697756e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84132 ave 84132 max 84132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84132 Ave neighs/atom = 2337 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7015117 8.3996578 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1900859) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8495447 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7015117 8.4017556 4.1911324) with tilt (-4.8507559 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18295245 estimated absolute RMS force accuracy = 1.6615987e-05 estimated relative force accuracy = 1.1539164e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7098309 -13.559425 -44453.959 -44453.959 -53001.293 -9.1943557e-10 5.6363744e-10 2.4743076e-09 -13.559425 -44453.959 -44453.959 -53001.293 -9.1943557e-10 5.6363744e-10 2.4743076e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84132 ave 84132 max 84132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84132 Ave neighs/atom = 2337 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7039341 8.4017556 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1911324) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.8507559 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7039341 8.4038534 4.1921789) with tilt (-4.851967 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294989 estimated absolute RMS force accuracy = 1.6614617e-05 estimated relative force accuracy = 1.1538213e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7110837 -13.559211 -45375.226 -45375.226 -54125.328 -3.2623817e-09 -2.3881152e-09 -2.0719274e-09 -13.559211 -45375.226 -45375.226 -54125.328 -3.2623817e-09 -2.3881152e-09 -2.0719274e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 84084 ave 84084 max 84084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84084 Ave neighs/atom = 2335.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7063564 8.4038534 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1921789) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.851967 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7063564 8.4059513 4.1932253) with tilt (-4.8531782 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294733 estimated absolute RMS force accuracy = 1.661325e-05 estimated relative force accuracy = 1.1537264e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7123293 -13.558991 -46294.065 -46294.065 -55248.037 -3.1302466e-09 -2.2035547e-09 -2.9947183e-09 -13.558991 -46294.065 -46294.065 -55248.037 -3.1302466e-09 -2.2035547e-09 -2.9947183e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83988 ave 83988 max 83988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83988 Ave neighs/atom = 2333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7087788 8.4059513 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1932253) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8531782 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7087788 8.4080491 4.1942718) with tilt (-4.8543894 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294477 estimated absolute RMS force accuracy = 1.6611888e-05 estimated relative force accuracy = 1.1536318e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7135746 -13.558772 -47211.378 -47211.378 -56367.927 -2.4814616e-09 -3.1664105e-09 -2.5400043e-09 -13.558772 -47211.378 -47211.378 -56367.927 -2.4814616e-09 -3.1664105e-09 -2.5400043e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83988 ave 83988 max 83988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83988 Ave neighs/atom = 2333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7112011 8.4080491 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1942718) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8543894 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7112011 8.4101469 4.1953183) with tilt (-4.8556006 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18294221 estimated absolute RMS force accuracy = 1.6610529e-05 estimated relative force accuracy = 1.1535374e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7148171 -13.558549 -48124.342 -48124.342 -57483.644 -1.5725955e-09 6.5976729e-10 1.6416133e-09 -13.558549 -48124.342 -48124.342 -57483.644 -1.5725955e-09 6.5976729e-10 1.6416133e-09 Loop time of 1.011e-06 on 1 procs for 0 steps with 36 atoms 296.7% 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 | | 1.011e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83976 ave 83976 max 83976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83976 Ave neighs/atom = 2332.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7136235 8.4101469 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1953183) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8556006 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7136235 8.4122447 4.1963647) with tilt (-4.8568117 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293966 estimated absolute RMS force accuracy = 1.6609175e-05 estimated relative force accuracy = 1.1534433e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7160569 -13.558313 -49034.26 -49034.26 -58594.519 -1.3331078e-09 -2.0226671e-09 -1.064267e-09 -13.558313 -49034.26 -49034.26 -58594.519 -1.3331078e-09 -2.0226671e-09 -1.064267e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7160458 8.4122447 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1963647) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8568117 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7160458 8.4143425 4.1974112) with tilt (-4.8580229 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1829371 estimated absolute RMS force accuracy = 1.6607824e-05 estimated relative force accuracy = 1.1533496e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7172847 -13.558084 -49942.704 -49942.704 -59703.857 -1.9460948e-09 -1.7780806e-09 -3.7300078e-09 -13.558084 -49942.704 -49942.704 -59703.857 -1.9460948e-09 -1.7780806e-09 -3.7300078e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7184682 8.4143425 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1974112) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8580229 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7184682 8.4164403 4.1984577) with tilt (-4.8592341 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293455 estimated absolute RMS force accuracy = 1.6606478e-05 estimated relative force accuracy = 1.1532561e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7185155 -13.557845 -50846.724 -50846.724 -60807.329 -3.6971351e-10 -2.6245161e-09 -6.0054974e-09 -13.557845 -50846.724 -50846.724 -60807.329 -3.6971351e-10 -2.6245161e-09 -6.0054974e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7208905 8.4164403 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1984577) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8592341 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7208905 8.4185382 4.1995042) with tilt (-4.8604453 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18293199 estimated absolute RMS force accuracy = 1.6605135e-05 estimated relative force accuracy = 1.1531628e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7197455 -13.557597 -51748.744 -51748.744 -61907.266 -2.3904914e-09 -1.8949023e-09 -5.7172455e-09 -13.557597 -51748.744 -51748.744 -61907.266 -2.3904914e-09 -1.8949023e-09 -5.7172455e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7233129 8.4185382 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.1995042) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8604453 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7233129 8.420636 4.2005507) with tilt (-4.8616564 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292944 estimated absolute RMS force accuracy = 1.6603797e-05 estimated relative force accuracy = 1.1530699e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7209623 -13.557348 -52646.896 -52646.896 -63005.202 -3.6575139e-09 -2.4149828e-09 -2.5420703e-09 -13.557348 -52646.896 -52646.896 -63005.202 -3.6575139e-09 -2.4149828e-09 -2.5420703e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83928 ave 83928 max 83928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83928 Ave neighs/atom = 2331.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7257352 8.420636 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2005507) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8616564 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7257352 8.4227338 4.2015971) with tilt (-4.8628676 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292689 estimated absolute RMS force accuracy = 1.6602463e-05 estimated relative force accuracy = 1.1529773e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7221734 -13.5571 -53543.718 -53543.718 -64099.357 -5.2205521e-10 -3.5094572e-09 -4.9027894e-09 -13.5571 -53543.718 -53543.718 -64099.357 -5.2205521e-10 -3.5094572e-09 -4.9027894e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7281576 8.4227338 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2015971) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8628676 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7281576 8.4248316 4.2026436) with tilt (-4.8640788 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292433 estimated absolute RMS force accuracy = 1.6601134e-05 estimated relative force accuracy = 1.1528849e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7233912 -13.556835 -54436.646 -54436.646 -65189.393 -4.1951384e-10 2.5321691e-09 5.1432922e-09 -13.556835 -54436.646 -54436.646 -65189.393 -4.1951384e-10 2.5321691e-09 5.1432922e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7305799 8.4248316 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2026436) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.8640788 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7305799 8.4269294 4.2036901) with tilt (-4.86529 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18292178 estimated absolute RMS force accuracy = 1.6599808e-05 estimated relative force accuracy = 1.1527929e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7246035 -13.556582 -55327.181 -55327.181 -66277.734 -1.9376056e-09 2.5113969e-09 4.8393236e-09 -13.556582 -55327.181 -55327.181 -66277.734 -1.9376056e-09 2.5113969e-09 4.8393236e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 107.3% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83916 ave 83916 max 83916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83916 Ave neighs/atom = 2331 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7330023 8.4269294 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2036901) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.86529 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7330023 8.4290272 4.2047365) with tilt (-4.8665011 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291923 estimated absolute RMS force accuracy = 1.6598487e-05 estimated relative force accuracy = 1.1527011e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7258013 -13.556317 -56214.673 -56214.673 -67361.785 -1.832747e-09 1.3620946e-09 2.088273e-09 -13.556317 -56214.673 -56214.673 -67361.785 -1.832747e-09 1.3620946e-09 2.088273e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83868 ave 83868 max 83868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83868 Ave neighs/atom = 2329.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.7354246 8.4290272 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.2047365) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8665011 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.7354246 8.4311251 4.205783) with tilt (-4.8677123 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291668 estimated absolute RMS force accuracy = 1.659717e-05 estimated relative force accuracy = 1.1526097e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7270039 -13.556041 -57097.914 -57097.914 -68440.622 2.9930983e-09 3.0091036e-10 -4.674125e-11 -13.556041 -57097.914 -57097.914 -68440.622 2.9930983e-09 3.0091036e-10 -4.674125e-11 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 212.3% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83868 ave 83868 max 83868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83868 Ave neighs/atom = 2329.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (9.737847 8.4311251 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.205783) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8677123 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.737847 8.4332229 4.2068295) with tilt (-4.8689235 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18291413 estimated absolute RMS force accuracy = 1.6595858e-05 estimated relative force accuracy = 1.1525186e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.7282057 -13.555774 -57980.17 -57980.17 -69517.564 -8.2651956e-10 1.2686468e-09 8.894652e-10 -13.555774 -57980.17 -57980.17 -69517.564 -8.2651956e-10 1.2686468e-09 8.894652e-10 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83772 ave 83772 max 83772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83772 Ave neighs/atom = 2327 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 21467.173112896634848 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (9.640953 8.4332229 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.2068295) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8689235 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) triclinic box = (0 0 0) to (9.640953 8.3493102 4.1649705) with tilt (-4.8204765 0 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301661 estimated absolute RMS force accuracy = 1.6651431e-05 estimated relative force accuracy = 1.1563779e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 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) = 25.47 | 25.47 | 25.47 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.563236 -20393.615 -20393.615 -23614.289 -2.6531116e-09 1.3373679e-10 6.7564535e-10 -13.563236 -20393.615 -20393.615 -23614.289 -2.6531116e-09 1.3373679e-10 6.7564535e-10 52 0 -13.564144 -1480.5034 -1480.2057 -488.53943 1346.368 2.0468974e-10 3.1004163e-09 -13.564144 -1480.5034 -1480.2057 -488.53943 1346.368 2.0468974e-10 3.1004163e-09 Loop time of 0.315936 on 1 procs for 52 steps with 36 atoms 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5632358172814 -13.5641441961682 -13.5641441961682 Force two-norm initial, final = 7.7999363 0.55004642 Force max component initial, final = 4.9413659 0.32232336 Final line search alpha, max atom move = 1.2119041e-06 3.90625e-07 Iterations, force evaluations = 52 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27075 | 0.27075 | 0.27075 | 0.0 | 85.70 Bond | 4.4851e-05 | 4.4851e-05 | 4.4851e-05 | 0.0 | 0.01 Kspace | 0.00081712 | 0.00081712 | 0.00081712 | 0.0 | 0.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021116 | 0.021116 | 0.021116 | 0.0 | 6.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.6227e-05 | 3.6227e-05 | 3.6227e-05 | 0.0 | 0.01 Other | | 0.02317 | | | 7.33 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85764 ave 85764 max 85764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85764 Ave neighs/atom = 2382.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306392 estimated absolute RMS force accuracy = 1.6678726e-05 estimated relative force accuracy = 1.1582734e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 52 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 52 1.6553298 -13.564144 -1480.4785 -1480.1792 -488.47699 1346.3613 2.2315255e-09 3.6647842e-09 -13.564144 -1480.4785 -1480.1792 -488.47699 1346.3613 2.2315255e-09 3.6647842e-09 133 0.0021022184 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.2140596e-09 1.9131525e-09 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.2140596e-09 1.9131525e-09 Loop time of 0.305645 on 1 procs for 81 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 = -13.5641441695195 -13.5680858801752 -13.5680845708418 Force two-norm initial, final = 7.3185239 0.0080414241 Force max component initial, final = 1.6553298 0.0021022184 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 81 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28834 | 0.28834 | 0.28834 | 0.0 | 94.34 Bond | 4.9526e-05 | 4.9526e-05 | 4.9526e-05 | 0.0 | 0.02 Kspace | 0.00094811 | 0.00094811 | 0.00094811 | 0.0 | 0.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015185 | 0.015185 | 0.015185 | 0.0 | 4.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001121 | | | 0.37 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87012 ave 87012 max 87012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87012 Ave neighs/atom = 2417 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.022093128 0.019224876 0.0096083733) to (9.5706551 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0096083733) to (9.5706551 8.2884349 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.107849e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2639932e-18) triclinic box = (0.022093128 0.019128752 0.0095603314) to (9.5706551 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311526 estimated absolute RMS force accuracy = 1.6709269e-05 estimated relative force accuracy = 1.1603945e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.041368805 -13.56729 19044.139 19045.452 25097.082 893.78259 1.2012719e-09 3.0362235e-09 -13.56729 19044.139 19045.452 25097.082 893.78259 1.2012719e-09 3.0362235e-09 Loop time of 1.192e-06 on 1 procs for 0 steps with 36 atoms 251.7% 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 | | 1.192e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88716 ave 88716 max 88716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88716 Ave neighs/atom = 2464.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022098679 0.019128752 0.0095603314) to (9.5730598 8.2884349 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095603314) to (9.5730598 8.2905174 4.1345853) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.7886038 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1023097e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2376733e-18) triclinic box = (0.022098679 0.019133558 0.0095627335) to (9.5730598 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311269 estimated absolute RMS force accuracy = 1.6707717e-05 estimated relative force accuracy = 1.1602867e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.039320414 -13.567383 17929.973 17929.721 23730.62 893.28669 -3.847184e-11 7.0825784e-11 -13.567383 17929.973 17929.721 23730.62 893.28669 -3.847184e-11 7.0825784e-11 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88640 ave 88640 max 88640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88640 Ave neighs/atom = 2462.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.02210423 0.019133558 0.0095627335) to (9.5754645 8.2905174 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095627335) to (9.5754645 8.2926 4.1356242) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.789807 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1025867e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2389893e-18) triclinic box = (0.02210423 0.019138364 0.0095651356) to (9.5754645 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18311011 estimated absolute RMS force accuracy = 1.6706168e-05 estimated relative force accuracy = 1.1601792e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.037290834 -13.56746 16819.586 16820.8 22368.906 893.55315 -2.0436092e-09 -3.7864629e-09 -13.56746 16819.586 16820.8 22368.906 893.55315 -2.0436092e-09 -3.7864629e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88546 ave 88546 max 88546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88546 Ave neighs/atom = 2459.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022109781 0.019138364 0.0095651356) to (9.5778692 8.2926 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095651356) to (9.5778692 8.2946825 4.136663) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7910102 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1028637e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2403053e-18) triclinic box = (0.022109781 0.01914317 0.0095675377) to (9.5778692 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310754 estimated absolute RMS force accuracy = 1.6704622e-05 estimated relative force accuracy = 1.1600718e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.035250957 -13.567535 15712.219 15713.939 21012.283 893.90537 2.1161034e-09 3.3958314e-09 -13.567535 15712.219 15713.939 21012.283 893.90537 2.1161034e-09 3.3958314e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88482 ave 88482 max 88482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88482 Ave neighs/atom = 2457.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022115332 0.01914317 0.0095675377) to (9.5802739 8.2946825 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095675377) to (9.5802739 8.296765 4.1377018) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7922133 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1031406e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2416213e-18) triclinic box = (0.022115332 0.019147977 0.0095699398) to (9.5802739 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18310497 estimated absolute RMS force accuracy = 1.6703078e-05 estimated relative force accuracy = 1.1599645e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.03321165 -13.567612 14608.301 14609.327 19658.938 892.67672 -2.0060226e-10 -5.5569186e-09 -13.567612 14608.301 14609.327 19658.938 892.67672 -2.0060226e-10 -5.5569186e-09 Loop time of 1.213e-06 on 1 procs for 0 steps with 36 atoms 164.9% 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 | | 1.213e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88386 ave 88386 max 88386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88386 Ave neighs/atom = 2455.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022120883 0.019147977 0.0095699398) to (9.5826785 8.296765 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095699398) to (9.5826785 8.2988475 4.1387407) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7934165 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1034176e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2429373e-18) triclinic box = (0.022120883 0.019152783 0.0095723419) to (9.5826785 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1831024 estimated absolute RMS force accuracy = 1.6701536e-05 estimated relative force accuracy = 1.1598575e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.031194831 -13.567678 13507.638 13508.524 18309.89 892.48791 4.119492e-10 1.7334046e-09 -13.567678 13507.638 13508.524 18309.89 892.48791 4.119492e-10 1.7334046e-09 Loop time of 1.523e-06 on 1 procs for 0 steps with 36 atoms 197.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.523e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88318 ave 88318 max 88318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88318 Ave neighs/atom = 2453.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022126434 0.019152783 0.0095723419) to (9.5850832 8.2988475 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095723419) to (9.5850832 8.30093 4.1397795) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7946197 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1036945e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2442533e-18) triclinic box = (0.022126434 0.019157589 0.0095747439) to (9.5850832 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309983 estimated absolute RMS force accuracy = 1.6699997e-05 estimated relative force accuracy = 1.1597506e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.029176369 -13.567735 12411.592 12413.038 16965.619 892.37266 -1.8703999e-09 7.9319287e-12 -13.567735 12411.592 12413.038 16965.619 892.37266 -1.8703999e-09 7.9319287e-12 Loop time of 9.32e-07 on 1 procs for 0 steps with 36 atoms 107.3% 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 | | 9.32e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88226 ave 88226 max 88226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88226 Ave neighs/atom = 2450.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022131985 0.019157589 0.0095747439) to (9.5874879 8.30093 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.0095747439) to (9.5874879 8.3030126 4.1408184) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.7958228 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1039715e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2455693e-18) triclinic box = (0.022131985 0.019162395 0.009577146) to (9.5874879 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309726 estimated absolute RMS force accuracy = 1.6698461e-05 estimated relative force accuracy = 1.1596439e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.027155056 -13.567796 11317.981 11318.734 15624.13 892.64095 -9.1511388e-10 -1.8303659e-09 -13.567796 11317.981 11318.734 15624.13 892.64095 -9.1511388e-10 -1.8303659e-09 Loop time of 1.133e-06 on 1 procs for 0 steps with 36 atoms 176.5% 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 | | 1.133e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88118 ave 88118 max 88118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88118 Ave neighs/atom = 2447.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022137536 0.019162395 0.009577146) to (9.5898926 8.3030126 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.009577146) to (9.5898926 8.3050951 4.1418572) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.797026 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1042485e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2468853e-18) triclinic box = (0.022137536 0.019167202 0.0095795481) to (9.5898926 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830947 estimated absolute RMS force accuracy = 1.6696927e-05 estimated relative force accuracy = 1.1595374e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.025136658 -13.567854 10227.942 10227.308 14287.805 892.12739 -2.0594818e-09 -1.4375594e-09 -13.567854 10227.942 10227.308 14287.805 892.12739 -2.0594818e-09 -1.4375594e-09 Loop time of 1.653e-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 | | 1.653e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 88034 ave 88034 max 88034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88034 Ave neighs/atom = 2445.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022143088 0.019167202 0.0095795481) to (9.5922973 8.3050951 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095795481) to (9.5922973 8.3071776 4.142896) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7982292 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1045254e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2482012e-18) triclinic box = (0.022143088 0.019172008 0.0095819502) to (9.5922973 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18309213 estimated absolute RMS force accuracy = 1.6695396e-05 estimated relative force accuracy = 1.1594311e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.023142486 -13.567889 9140.5322 9142.2788 12959.978 891.95413 -2.2850851e-10 -1.4833629e-11 -13.567889 9140.5322 9142.2788 12959.978 891.95413 -2.2850851e-10 -1.4833629e-11 Loop time of 1.152e-06 on 1 procs for 0 steps with 36 atoms 260.4% 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 | | 1.152e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87890 ave 87890 max 87890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87890 Ave neighs/atom = 2441.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022148639 0.019172008 0.0095819502) to (9.594702 8.3071776 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095819502) to (9.594702 8.3092601 4.1439349) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.7994323 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1048024e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2495172e-18) triclinic box = (0.022148639 0.019176814 0.0095843523) to (9.594702 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308956 estimated absolute RMS force accuracy = 1.6693867e-05 estimated relative force accuracy = 1.1593249e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.021138853 -13.567937 8056.121 8058.3271 11631.354 891.95982 3.0315442e-10 2.5010657e-10 -13.567937 8056.121 8058.3271 11631.354 891.95982 3.0315442e-10 2.5010657e-10 Loop time of 1.572e-06 on 1 procs for 0 steps with 36 atoms 190.8% 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 | | 1.572e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87774 ave 87774 max 87774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87774 Ave neighs/atom = 2438.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.02215419 0.019176814 0.0095843523) to (9.5971067 8.3092601 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095843523) to (9.5971067 8.3113426 4.1449737) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8006355 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1050794e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2508332e-18) triclinic box = (0.02215419 0.01918162 0.0095867544) to (9.5971067 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308699 estimated absolute RMS force accuracy = 1.6692341e-05 estimated relative force accuracy = 1.1592189e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.019135552 -13.567974 6977.8178 6978.9618 10307.723 890.57171 -2.5828637e-10 2.5741615e-09 -13.567974 6977.8178 6978.9618 10307.723 890.57171 -2.5828637e-10 2.5741615e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87634 ave 87634 max 87634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87634 Ave neighs/atom = 2434.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022159741 0.01918162 0.0095867544) to (9.5995114 8.3113426 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095867544) to (9.5995114 8.3134252 4.1460126) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8018387 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1053563e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2521492e-18) triclinic box = (0.022159741 0.019186426 0.0095891565) to (9.5995114 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308443 estimated absolute RMS force accuracy = 1.6690817e-05 estimated relative force accuracy = 1.1591131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.017143352 -13.568003 5901.941 5902.2771 8990.3479 889.75976 -1.1397803e-09 -3.2648091e-09 -13.568003 5901.941 5902.2771 8990.3479 889.75976 -1.1397803e-09 -3.2648091e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 36 atoms 112.2% 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 | | 8.91e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87534 ave 87534 max 87534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87534 Ave neighs/atom = 2431.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022165292 0.019186426 0.0095891565) to (9.601916 8.3134252 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095891565) to (9.601916 8.3155077 4.1470514) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.8030418 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1056333e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2534652e-18) triclinic box = (0.022165292 0.019191233 0.0095915586) to (9.601916 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18308186 estimated absolute RMS force accuracy = 1.6689297e-05 estimated relative force accuracy = 1.1590075e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.015162858 -13.568031 4828.8378 4829.4101 7671.9356 889.1985 -4.3188238e-10 7.007797e-10 -13.568031 4828.8378 4829.4101 7671.9356 889.1985 -4.3188238e-10 7.007797e-10 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87469 ave 87469 max 87469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87469 Ave neighs/atom = 2429.6944 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022170843 0.019191233 0.0095915586) to (9.6043207 8.3155077 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095915586) to (9.6043207 8.3175902 4.1480902) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.804245 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1059102e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2547812e-18) triclinic box = (0.022170843 0.019196039 0.0095939607) to (9.6043207 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830793 estimated absolute RMS force accuracy = 1.6687778e-05 estimated relative force accuracy = 1.1589021e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.013179309 -13.568055 3759.6482 3760.1766 6361.28 889.21881 -9.8407765e-10 1.0543264e-09 -13.568055 3759.6482 3760.1766 6361.28 889.21881 -9.8407765e-10 1.0543264e-09 Loop time of 1.192e-06 on 1 procs for 0 steps with 36 atoms 167.8% 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 | | 1.192e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87369 ave 87369 max 87369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87369 Ave neighs/atom = 2426.9167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022176394 0.019196039 0.0095939607) to (9.6067254 8.3175902 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095939607) to (9.6067254 8.3196727 4.1491291) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8054482 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1061872e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2560972e-18) triclinic box = (0.022176394 0.019200845 0.0095963628) to (9.6067254 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307674 estimated absolute RMS force accuracy = 1.6686263e-05 estimated relative force accuracy = 1.1587968e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.011191169 -13.56807 2692.2242 2693.6297 5054.5933 888.59109 8.7636211e-12 4.2298881e-10 -13.56807 2692.2242 2693.6297 5054.5933 888.59109 8.7636211e-12 4.2298881e-10 Loop time of 1.612e-06 on 1 procs for 0 steps with 36 atoms 186.1% 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 | | 1.612e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87316 ave 87316 max 87316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87316 Ave neighs/atom = 2425.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022181945 0.019200845 0.0095963628) to (9.6091301 8.3196727 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095963628) to (9.6091301 8.3217553 4.1501679) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8066513 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1064642e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2574132e-18) triclinic box = (0.022181945 0.019205651 0.0095987649) to (9.6091301 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307417 estimated absolute RMS force accuracy = 1.668475e-05 estimated relative force accuracy = 1.1586918e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0092197129 -13.568088 1630.2333 1631.3673 3750.1043 888.38531 -2.0878501e-09 -1.8888859e-09 -13.568088 1630.2333 1631.3673 3750.1043 888.38531 -2.0878501e-09 -1.8888859e-09 Loop time of 1.263e-06 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 | | 1.263e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87275 ave 87275 max 87275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87275 Ave neighs/atom = 2424.3056 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022187496 0.019205651 0.0095987649) to (9.6115348 8.3217553 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.0095987649) to (9.6115348 8.3238378 4.1512068) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8078545 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1067411e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2587292e-18) triclinic box = (0.022187496 0.019210458 0.009601167) to (9.6115348 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18307161 estimated absolute RMS force accuracy = 1.668324e-05 estimated relative force accuracy = 1.1585869e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.007256988 -13.56809 570.4592 571.63928 2451.5629 889.56515 -2.146614e-09 -2.1446938e-09 -13.56809 570.4592 571.63928 2451.5629 889.56515 -2.146614e-09 -2.1446938e-09 Loop time of 1.273e-06 on 1 procs for 0 steps with 36 atoms 157.1% 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 | | 1.273e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87220 ave 87220 max 87220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87220 Ave neighs/atom = 2422.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022193047 0.019210458 0.009601167) to (9.6139395 8.3238378 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.009601167) to (9.6139395 8.3259203 4.1522456) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8090577 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1070181e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2600452e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306905 estimated absolute RMS force accuracy = 1.6681732e-05 estimated relative force accuracy = 1.1584822e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0052885188 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -6.2590249e-10 9.24161e-10 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -6.2590249e-10 9.24161e-10 Loop time of 8.01e-07 on 1 procs for 0 steps with 36 atoms 124.8% 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 | | 8.01e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 2420.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022198598 0.019215264 0.0096035691) to (9.6163442 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096035691) to (9.6163442 8.3280028 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.1072951e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2613612e-18) triclinic box = (0.022198598 0.01922007 0.0096059712) to (9.6163442 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306649 estimated absolute RMS force accuracy = 1.6680228e-05 estimated relative force accuracy = 1.1583777e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0034799557 -13.5681 -1541.7701 -1540.3965 -135.94045 889.80232 -9.5481149e-11 1.5658895e-09 -13.5681 -1541.7701 -1540.3965 -135.94045 889.80232 -9.5481149e-11 1.5658895e-09 Loop time of 1.303e-06 on 1 procs for 0 steps with 36 atoms 153.5% 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 | | 1.303e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87062 ave 87062 max 87062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87062 Ave neighs/atom = 2418.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022204149 0.01922007 0.0096059712) to (9.6187489 8.3280028 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096059712) to (9.6187489 8.3300853 4.1543233) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.811464 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107572e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2626772e-18) triclinic box = (0.022204149 0.019224876 0.0096083733) to (9.6187489 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306392 estimated absolute RMS force accuracy = 1.6678726e-05 estimated relative force accuracy = 1.1582734e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0021022184 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.9023469e-09 2.661557e-09 -13.568085 -2592.0616 -2590.4588 -1423.3027 889.60339 1.9023469e-09 2.661557e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87007 ave 87007 max 87007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87007 Ave neighs/atom = 2416.8611 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0222097 0.019224876 0.0096083733) to (9.6211535 8.3300853 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096083733) to (9.6211535 8.3321679 4.1553621) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8126672 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.107849e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2639932e-18) triclinic box = (0.0222097 0.019229682 0.0096107753) to (9.6211535 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306136 estimated absolute RMS force accuracy = 1.6677226e-05 estimated relative force accuracy = 1.1581693e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0016459667 -13.568065 -3639.0117 -3637.5961 -2703.7266 889.44793 1.7676297e-09 3.1626075e-09 -13.568065 -3639.0117 -3637.5961 -2703.7266 889.44793 1.7676297e-09 3.1626075e-09 Loop time of 1.342e-06 on 1 procs for 0 steps with 36 atoms 223.5% 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 | | 1.342e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86876 ave 86876 max 86876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86876 Ave neighs/atom = 2413.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022215251 0.019229682 0.0096107753) to (9.6235582 8.3321679 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096107753) to (9.6235582 8.3342504 4.156401) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8138703 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1081259e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2653092e-18) triclinic box = (0.022215251 0.019234489 0.0096131774) to (9.6235582 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830588 estimated absolute RMS force accuracy = 1.667573e-05 estimated relative force accuracy = 1.1580654e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0029433854 -13.568063 -4682.9569 -4683.3314 -3985.3188 888.64149 1.4241968e-09 -1.5164166e-09 -13.568063 -4682.9569 -4683.3314 -3985.3188 888.64149 1.4241968e-09 -1.5164166e-09 Loop time of 1.323e-06 on 1 procs for 0 steps with 36 atoms 151.2% 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 | | 1.323e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86840 ave 86840 max 86840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86840 Ave neighs/atom = 2412.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022220802 0.019234489 0.0096131774) to (9.6259629 8.3342504 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096131774) to (9.6259629 8.3363329 4.1574398) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8150735 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1084029e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2666252e-18) triclinic box = (0.022220802 0.019239295 0.0096155795) to (9.6259629 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305625 estimated absolute RMS force accuracy = 1.6674236e-05 estimated relative force accuracy = 1.1579616e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0049076727 -13.568043 -5724.0818 -5723.4722 -5260.3019 887.95348 -7.1328938e-10 -2.7890977e-09 -13.568043 -5724.0818 -5723.4722 -5260.3019 887.95348 -7.1328938e-10 -2.7890977e-09 Loop time of 1.363e-06 on 1 procs for 0 steps with 36 atoms 146.7% 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 | | 1.363e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86836 ave 86836 max 86836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86836 Ave neighs/atom = 2412.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022226353 0.019239295 0.0096155795) to (9.6283676 8.3363329 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096155795) to (9.6283676 8.3384154 4.1584786) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8162767 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1086799e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2679412e-18) triclinic box = (0.022226353 0.019244101 0.0096179816) to (9.6283676 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305369 estimated absolute RMS force accuracy = 1.6672745e-05 estimated relative force accuracy = 1.1578581e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0068601892 -13.568005 -6761.1847 -6760.0051 -6529.4457 887.18308 -2.0936883e-09 -2.2151079e-09 -13.568005 -6761.1847 -6760.0051 -6529.4457 887.18308 -2.0936883e-09 -2.2151079e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86792 ave 86792 max 86792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86792 Ave neighs/atom = 2410.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022231904 0.019244101 0.0096179816) to (9.6307723 8.3384154 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096179816) to (9.6307723 8.3404979 4.1595175) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.8174798 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1089568e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2692572e-18) triclinic box = (0.022231904 0.019248907 0.0096203837) to (9.6307723 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18305113 estimated absolute RMS force accuracy = 1.6671257e-05 estimated relative force accuracy = 1.1577548e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.0088072798 -13.567977 -7794.9856 -7794.0521 -7796.6583 886.48193 1.9650948e-10 7.9567358e-10 -13.567977 -7794.9856 -7794.0521 -7796.6583 886.48193 1.9650948e-10 7.9567358e-10 Loop time of 9.42e-07 on 1 procs for 0 steps with 36 atoms 212.3% 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 | | 9.42e-07 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86756 ave 86756 max 86756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86756 Ave neighs/atom = 2409.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022237455 0.019248907 0.0096203837) to (9.633177 8.3404979 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096203837) to (9.633177 8.3425805 4.1605563) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.818683 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1092338e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2705732e-18) triclinic box = (0.022237455 0.019253713 0.0096227858) to (9.633177 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304857 estimated absolute RMS force accuracy = 1.6669772e-05 estimated relative force accuracy = 1.1576516e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.010752871 -13.567948 -8825.4795 -8825.0868 -9058.0547 885.7358 -1.8078475e-10 -7.8638049e-11 -13.567948 -8825.4795 -8825.0868 -9058.0547 885.7358 -1.8078475e-10 -7.8638049e-11 Loop time of 1.223e-06 on 1 procs for 0 steps with 36 atoms 245.3% 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 | | 1.223e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86730 ave 86730 max 86730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86730 Ave neighs/atom = 2409.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022243006 0.019253713 0.0096227858) to (9.6355817 8.3425805 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096227858) to (9.6355817 8.344663 4.1615952) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8198862 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1095108e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2718892e-18) triclinic box = (0.022243006 0.01925852 0.0096251879) to (9.6355817 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304602 estimated absolute RMS force accuracy = 1.666829e-05 estimated relative force accuracy = 1.1575487e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.012700111 -13.567898 -9851.9454 -9850.7152 -10316.681 884.81409 -2.436715e-09 -1.1805228e-09 -13.567898 -9851.9454 -9850.7152 -10316.681 884.81409 -2.436715e-09 -1.1805228e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86642 ave 86642 max 86642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86642 Ave neighs/atom = 2406.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022248557 0.01925852 0.0096251879) to (9.6379863 8.344663 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.0096251879) to (9.6379863 8.3467455 4.162634) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8210893 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1097877e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2732052e-18) triclinic box = (0.022248557 0.019263326 0.00962759) to (9.6379863 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18304346 estimated absolute RMS force accuracy = 1.6666811e-05 estimated relative force accuracy = 1.1574459e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.014630584 -13.567851 -10875.312 -10874.486 -11571.199 885.45237 -1.4259418e-10 -1.93876e-09 -13.567851 -10875.312 -10874.486 -11571.199 885.45237 -1.4259418e-10 -1.93876e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86566 ave 86566 max 86566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86566 Ave neighs/atom = 2404.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022254108 0.019263326 0.00962759) to (9.640391 8.3467455 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.00962759) to (9.640391 8.348828 4.1636729) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8222925 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1100647e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2745212e-18) triclinic box = (0.022254108 0.019268132 0.0096299921) to (9.640391 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1830409 estimated absolute RMS force accuracy = 1.6665334e-05 estimated relative force accuracy = 1.1573434e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.016562698 -13.567805 -11896.682 -11895.165 -12821.86 884.86882 -7.2164261e-11 -2.0598723e-09 -13.567805 -11896.682 -11895.165 -12821.86 884.86882 -7.2164261e-11 -2.0598723e-09 Loop time of 1.623e-06 on 1 procs for 0 steps with 36 atoms 246.5% 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 | | 1.623e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86528 ave 86528 max 86528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86528 Ave neighs/atom = 2403.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022259659 0.019268132 0.0096299921) to (9.6427957 8.348828 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096299921) to (9.6427957 8.3509106 4.1647117) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8234957 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1103416e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2758372e-18) triclinic box = (0.022259659 0.019272938 0.0096323942) to (9.6427957 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303835 estimated absolute RMS force accuracy = 1.666386e-05 estimated relative force accuracy = 1.1572411e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.018493741 -13.567752 -12913.421 -12912.755 -14069.354 884.26993 9.7677437e-11 9.8149732e-10 -13.567752 -12913.421 -12912.755 -14069.354 884.26993 9.7677437e-11 9.8149732e-10 Loop time of 1.262e-06 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 | | 1.262e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86518 ave 86518 max 86518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86518 Ave neighs/atom = 2403.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.02226521 0.019272938 0.0096323942) to (9.6452004 8.3509106 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096323942) to (9.6452004 8.3529931 4.1657505) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.8246988 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1106186e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2771532e-18) triclinic box = (0.02226521 0.019277745 0.0096347963) to (9.6452004 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303579 estimated absolute RMS force accuracy = 1.666239e-05 estimated relative force accuracy = 1.1571389e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.020414447 -13.567693 -13927.927 -13926.772 -15313.213 884.13451 -1.7655219e-09 -1.9690503e-09 -13.567693 -13927.927 -13926.772 -15313.213 884.13451 -1.7655219e-09 -1.9690503e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86474 ave 86474 max 86474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86474 Ave neighs/atom = 2402.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022270761 0.019277745 0.0096347963) to (9.6476051 8.3529931 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096347963) to (9.6476051 8.3550756 4.1667894) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.825902 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1108956e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2784692e-18) triclinic box = (0.022270761 0.019282551 0.0096371984) to (9.6476051 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303324 estimated absolute RMS force accuracy = 1.6660922e-05 estimated relative force accuracy = 1.157037e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.022331709 -13.567622 -14938.118 -14937.553 -16550.673 884.20315 -2.6306242e-10 1.9097864e-09 -13.567622 -14938.118 -14937.553 -16550.673 884.20315 -2.6306242e-10 1.9097864e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86414 ave 86414 max 86414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86414 Ave neighs/atom = 2400.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022276312 0.019282551 0.0096371984) to (9.6500098 8.3550756 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096371984) to (9.6500098 8.3571581 4.1678282) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8271052 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1111725e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2797852e-18) triclinic box = (0.022276312 0.019287357 0.0096396005) to (9.6500098 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18303069 estimated absolute RMS force accuracy = 1.6659457e-05 estimated relative force accuracy = 1.1569353e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.024250346 -13.567556 -15946.501 -15945.792 -17785.495 884.03597 -1.3802393e-09 5.2900733e-10 -13.567556 -15946.501 -15945.792 -17785.495 884.03597 -1.3802393e-09 5.2900733e-10 Loop time of 1.343e-06 on 1 procs for 0 steps with 36 atoms 148.9% 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 | | 1.343e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86338 ave 86338 max 86338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86338 Ave neighs/atom = 2398.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022281863 0.019287357 0.0096396005) to (9.6524145 8.3571581 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096396005) to (9.6524145 8.3592406 4.1688671) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8283083 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1114495e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2811012e-18) triclinic box = (0.022281863 0.019292163 0.0096420026) to (9.6524145 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302814 estimated absolute RMS force accuracy = 1.6657996e-05 estimated relative force accuracy = 1.1568338e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.026158371 -13.567487 -16951.691 -16950.636 -19018.156 883.28282 -1.6198758e-09 -2.1108298e-09 -13.567487 -16951.691 -16950.636 -19018.156 883.28282 -1.6198758e-09 -2.1108298e-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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86254 ave 86254 max 86254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86254 Ave neighs/atom = 2395.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022287415 0.019292163 0.0096420026) to (9.6548192 8.3592406 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096420026) to (9.6548192 8.3613232 4.1699059) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8295115 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1117265e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2824172e-18) triclinic box = (0.022287415 0.019296969 0.0096444047) to (9.6548192 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302558 estimated absolute RMS force accuracy = 1.6656537e-05 estimated relative force accuracy = 1.1567325e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.028062685 -13.5674 -17952.605 -17951.301 -20242.232 882.90125 1.4832639e-09 4.4086249e-09 -13.5674 -17952.605 -17951.301 -20242.232 882.90125 1.4832639e-09 4.4086249e-09 Loop time of 1.704e-06 on 1 procs for 0 steps with 36 atoms 176.1% 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 | | 1.704e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86158 ave 86158 max 86158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86158 Ave neighs/atom = 2393.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022292966 0.019296969 0.0096444047) to (9.6572238 8.3613232 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096444047) to (9.6572238 8.3634057 4.1709447) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8307147 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1120034e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2837332e-18) triclinic box = (0.022292966 0.019301776 0.0096468067) to (9.6572238 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302303 estimated absolute RMS force accuracy = 1.6655082e-05 estimated relative force accuracy = 1.1566314e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.02996614 -13.567313 -18950.57 -18949.905 -21464.804 883.77934 8.9661672e-10 3.683859e-09 -13.567313 -18950.57 -18949.905 -21464.804 883.77934 8.9661672e-10 3.683859e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86066 ave 86066 max 86066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86066 Ave neighs/atom = 2390.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022298517 0.019301776 0.0096468067) to (9.6596285 8.3634057 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096468067) to (9.6596285 8.3654882 4.1719836) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.8319178 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1122804e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2850492e-18) triclinic box = (0.022298517 0.019306582 0.0096492088) to (9.6596285 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18302048 estimated absolute RMS force accuracy = 1.6653629e-05 estimated relative force accuracy = 1.1565305e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.031861612 -13.567237 -19947.183 -19946.776 -22686.34 883.52216 1.4001893e-09 4.0935374e-10 -13.567237 -19947.183 -19946.776 -22686.34 883.52216 1.4001893e-09 4.0935374e-10 Loop time of 1.112e-06 on 1 procs for 0 steps with 36 atoms 179.9% 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 | | 1.112e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85976 ave 85976 max 85976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85976 Ave neighs/atom = 2388.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022304068 0.019306582 0.0096492088) to (9.6620332 8.3654882 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096492088) to (9.6620332 8.3675707 4.1730224) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.833121 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1125573e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2863652e-18) triclinic box = (0.022304068 0.019311388 0.0096516109) to (9.6620332 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301793 estimated absolute RMS force accuracy = 1.665218e-05 estimated relative force accuracy = 1.1564299e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.03374564 -13.567138 -20939.645 -20938.658 -23900.887 883.02963 -1.221838e-10 -1.5467917e-09 -13.567138 -20939.645 -20938.658 -23900.887 883.02963 -1.221838e-10 -1.5467917e-09 Loop time of 1.182e-06 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 | | 1.182e-06 | | |100.00 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85872 ave 85872 max 85872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85872 Ave neighs/atom = 2385.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.022309619 0.019311388 0.0096516109) to (9.6644379 8.3675707 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.0096516109) to (9.6644379 8.3696532 4.1740613) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8343242 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1128343e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2876812e-18) triclinic box = (0.022309619 0.019316194 0.009654013) to (9.6644379 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301538 estimated absolute RMS force accuracy = 1.6650733e-05 estimated relative force accuracy = 1.1563294e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.035642498 -13.567037 -21928.779 -21927.718 -25112.18 883.16685 1.7936506e-12 -7.4288138e-10 -13.567037 -21928.779 -21927.718 -25112.18 883.16685 1.7936506e-12 -7.4288138e-10 Loop time of 1.493e-06 on 1 procs for 0 steps with 36 atoms 200.9% 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85724 ave 85724 max 85724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85724 Ave neighs/atom = 2381.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.02231517 0.019316194 0.009654013) to (9.6668426 8.3696532 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.009654013) to (9.6668426 8.3717358 4.1751001) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8355273 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1131113e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2889972e-18) triclinic box = (0.02231517 0.019321001 0.0096564151) to (9.6668426 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18301283 estimated absolute RMS force accuracy = 1.664929e-05 estimated relative force accuracy = 1.1562292e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 133 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0.037521929 -13.566943 -22915.463 -22913.75 -26321.727 882.97331 -2.0193322e-09 -4.1155934e-09 -13.566943 -22915.463 -22913.75 -26321.727 882.97331 -2.0193322e-09 -4.1155934e-09 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: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 85648 ave 85648 max 85648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 85648 Ave neighs/atom = 2379.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 61.608851355374866898 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (0.022193047 0.019321001 0.0096564151) to (9.6139395 8.3717358 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096564151) to (9.6139395 8.3259203 4.1761389) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8367305 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1133882e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2903132e-18) triclinic box = (0.022193047 0.019215264 0.0096035691) to (9.6139395 8.3259203 4.1532844) with tilt (-4.8102608 1.1072951e-15 5.2613612e-18) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306905 estimated absolute RMS force accuracy = 1.6681732e-05 estimated relative force accuracy = 1.1584822e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 3 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 133 Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 133 0 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -1.7024683e-09 -3.1467651e-10 -13.56809 -486.92064 -485.77941 1157.5266 890.22303 -1.7024683e-09 -3.1467651e-10 147 0 -13.568111 2.761844 2.8229322 0.44492871 -0.068413442 1.6613104e-09 -1.37317e-08 -13.568111 2.761844 2.8229322 0.44492871 -0.068413442 1.6613104e-09 -1.37317e-08 Loop time of 0.0715636 on 1 procs for 14 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 = -13.5680898322188 -13.5681111256024 -13.5681111256024 Force two-norm initial, final = 0.34932536 0.00019654642 Force max component initial, final = 0.23852473 0.00013471123 Final line search alpha, max atom move = 0.37116432 5e-05 Iterations, force evaluations = 14 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.063629 | 0.063629 | 0.063629 | 0.0 | 88.91 Bond | 1.2963e-05 | 1.2963e-05 | 1.2963e-05 | 0.0 | 0.02 Kspace | 0.00022918 | 0.00022918 | 0.00022918 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031589 | 0.0031589 | 0.0031589 | 0.0 | 4.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.963e-06 | 7.963e-06 | 7.963e-06 | 0.0 | 0.01 Other | | 0.004526 | | | 6.32 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87138 ave 87138 max 87138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87138 Ave neighs/atom = 2420.5 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) = 0.18306943 estimated absolute RMS force accuracy = 1.6682177e-05 estimated relative force accuracy = 1.1585131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 147 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 23.22 | 23.22 | 23.22 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 147 0.011396328 -13.568111 0.65356922 0.51643317 0.44535773 -0.11586238 -6.7596817e-10 -1.552866e-08 -13.568111 0.65356922 0.51643317 0.44535773 -0.11586238 -6.7596817e-10 -1.552866e-08 185 0.00253653 -13.568116 -158.59058 -158.73525 -94.640001 210.27946 1.1014325e-08 -1.9913752e-08 -13.568116 -158.59058 -158.73525 -94.640001 210.27946 1.1014325e-08 -1.9913752e-08 Loop time of 0.148419 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 = -13.5681111254904 -13.5681156906233 -13.5681161010911 Force two-norm initial, final = 0.047463366 0.0093032936 Force max component initial, final = 0.011396328 0.00253653 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13985 | 0.13985 | 0.13985 | 0.0 | 94.23 Bond | 2.2428e-05 | 2.2428e-05 | 2.2428e-05 | 0.0 | 0.02 Kspace | 0.00047917 | 0.00047917 | 0.00047917 | 0.0 | 0.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074919 | 0.0074919 | 0.0074919 | 0.0 | 5.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005721 | | | 0.39 Nlocal: 36 ave 36 max 36 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16524 ave 16524 max 16524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 87063 ave 87063 max 87063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87063 Ave neighs/atom = 2418.4167 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (9.58786396913547, 0.0, 0.0) Angstrom Relaxed b = (-4.79883802177332, 8.30334194939416, 0.0) Angstrom Relaxed c = (1.54322188608676e-15, 8.27536475879275e-14, 4.1465758501442) Angstrom Energy per atom = -13.5681161010911 eV/atom ====================================== 9.58786396913547 8.30334194939416 4.1465758501442 -4.79883802177332 1.54322188608676e-15 8.27536475879275e-14 -13.5681161010911 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18306943 estimated absolute RMS force accuracy = 1.6682177e-05 estimated relative force accuracy = 1.1585131e-06 KSpace vectors: actual max1d max3d = 16 3 171 kxmax kymax kzmax = 2 3 1 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:01 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0