model name: Sim_LAMMPS_CoreShell_MitchellFincham_1993_MgO__SM_579243392924_000 AFLOW prototype label: AB_mC48_15_3f_3f 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 (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading atoms ... 72 atoms scanning bonds ... 1 = max bonds/atom reading bonds ... 24 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 1 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds Changing box ... triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) Setting atom values ... 24 settings made for charge Setting atom values ... 24 settings made for charge Setting atom values ... 24 settings made for charge =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (0 0 0) to (15.056439 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 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) = 0.18268603 estimated absolute RMS force accuracy = 1.6469682e-05 estimated relative force accuracy = 1.1437561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.5988171 -13.508193 -25721.395 -31053.206 -31247.119 1.0313976e-09 -495.79001 3.2764903e-09 -13.508193 -25721.395 -31053.206 -31247.119 1.0313976e-09 -495.79001 3.2764903e-09 Loop time of 2.435e-06 on 1 procs for 0 steps with 72 atoms 246.4% 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 | | 2.435e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 2173.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.060223 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.060223 8.6818643 5.6532465) with tilt (0 0.028544827 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) = 0.18268345 estimated absolute RMS force accuracy = 1.6468521e-05 estimated relative force accuracy = 1.1436755e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6003863 -13.508048 -26583.513 -31951.671 -32197.725 2.1883449e-09 -500.02728 -2.8029314e-09 -13.508048 -26583.513 -31951.671 -32197.725 2.1883449e-09 -500.02728 -2.8029314e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 atoms 293.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156360 ave 156360 max 156360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156360 Ave neighs/atom = 2171.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.064006 8.6818643 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6532465) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028544827 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.064006 8.6840452 5.6546666) with tilt (0 0.028551997 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) = 0.18268088 estimated absolute RMS force accuracy = 1.6467366e-05 estimated relative force accuracy = 1.1435953e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6019429 -13.5079 -27443.252 -32847.456 -33144.863 4.6331949e-11 -503.88276 -2.3016141e-09 -13.5079 -27443.252 -32847.456 -33144.863 4.6331949e-11 -503.88276 -2.3016141e-09 Loop time of 1.162e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156248 ave 156248 max 156248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156248 Ave neighs/atom = 2170.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.067789 8.6840452 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6546666) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028551997 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.067789 8.686226 5.6560866) with tilt (0 0.028559168 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) = 0.1826783 estimated absolute RMS force accuracy = 1.6466217e-05 estimated relative force accuracy = 1.1435155e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6034884 -13.507747 -28299.993 -33740.455 -34089.006 3.9109772e-09 -507.40527 -3.1492405e-09 -13.507747 -28299.993 -33740.455 -34089.006 3.9109772e-09 -507.40527 -3.1492405e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 72 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156128 ave 156128 max 156128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156128 Ave neighs/atom = 2168.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.071572 8.686226 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6560866) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028559168 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.071572 8.6884068 5.6575067) with tilt (0 0.028566338 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) = 0.18267572 estimated absolute RMS force accuracy = 1.6465073e-05 estimated relative force accuracy = 1.143436e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6050345 -13.507588 -29153.312 -34630.468 -35030.018 -4.4928577e-10 -511.7207 -2.6295908e-09 -13.507588 -29153.312 -34630.468 -35030.018 -4.4928577e-10 -511.7207 -2.6295908e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156048 ave 156048 max 156048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156048 Ave neighs/atom = 2167.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.075355 8.6884068 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6575067) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028566338 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.075355 8.6905876 5.6589267) with tilt (0 0.028573508 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) = 0.18267315 estimated absolute RMS force accuracy = 1.6463934e-05 estimated relative force accuracy = 1.1433569e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.60658 -13.507425 -30004.539 -35516.989 -35967.859 5.2771832e-09 -516.10134 -2.6805753e-09 -13.507425 -30004.539 -35516.989 -35967.859 5.2771832e-09 -516.10134 -2.6805753e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 129.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156008 ave 156008 max 156008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156008 Ave neighs/atom = 2166.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.079138 8.6905876 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6589267) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028573508 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.079138 8.6927685 5.6603468) with tilt (0 0.028580678 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) = 0.18267057 estimated absolute RMS force accuracy = 1.6462801e-05 estimated relative force accuracy = 1.1432782e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6081148 -13.50726 -30853.523 -36401.592 -36904.14 9.7826874e-10 -519.40974 2.1904027e-09 -13.50726 -30853.523 -36401.592 -36904.14 9.7826874e-10 -519.40974 2.1904027e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155800 ave 155800 max 155800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155800 Ave neighs/atom = 2163.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.082921 8.6927685 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6603468) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028580678 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.082921 8.6949493 5.6617669) with tilt (0 0.028587849 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) = 0.18266799 estimated absolute RMS force accuracy = 1.6461673e-05 estimated relative force accuracy = 1.1431999e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6096385 -13.507091 -31699.471 -37283.833 -37837.361 2.9912047e-09 -523.41185 -2.0107341e-09 -13.507091 -31699.471 -37283.833 -37837.361 2.9912047e-09 -523.41185 -2.0107341e-09 Loop time of 8.31e-07 on 1 procs for 0 steps with 72 atoms 240.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155680 ave 155680 max 155680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155680 Ave neighs/atom = 2162.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.086704 8.6949493 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6617669) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028587849 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.086704 8.6971301 5.6631869) with tilt (0 0.028595019 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) = 0.18266542 estimated absolute RMS force accuracy = 1.6460551e-05 estimated relative force accuracy = 1.143122e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6111769 -13.506917 -32542.775 -38163.178 -38767.092 6.1331012e-09 -527.57508 -3.9534963e-09 -13.506917 -32542.775 -38163.178 -38767.092 6.1331012e-09 -527.57508 -3.9534963e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155552 ave 155552 max 155552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155552 Ave neighs/atom = 2160.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.090487 8.6971301 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.6631869) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028595019 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.090487 8.6993109 5.664607) with tilt (0 0.028602189 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) = 0.18266285 estimated absolute RMS force accuracy = 1.6459434e-05 estimated relative force accuracy = 1.1430444e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6127018 -13.506737 -33383.756 -39039.077 -39693.279 3.3092236e-09 -531.23184 -2.3818339e-09 -13.506737 -33383.756 -39039.077 -39693.279 3.3092236e-09 -531.23184 -2.3818339e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155372 ave 155372 max 155372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155372 Ave neighs/atom = 2157.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.09427 8.6993109 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.664607) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028602189 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.09427 8.7014918 5.666027) with tilt (0 0.028609359 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) = 0.18266027 estimated absolute RMS force accuracy = 1.6458323e-05 estimated relative force accuracy = 1.1429673e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6142074 -13.506553 -34221.382 -39912.28 -40617.097 2.1613181e-09 -534.8422 -2.8824617e-09 -13.506553 -34221.382 -39912.28 -40617.097 2.1613181e-09 -534.8422 -2.8824617e-09 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155212 ave 155212 max 155212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155212 Ave neighs/atom = 2155.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.098053 8.7014918 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.666027) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.028609359 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.098053 8.7036726 5.6674471) with tilt (0 0.02861653 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) = 0.1826577 estimated absolute RMS force accuracy = 1.6457219e-05 estimated relative force accuracy = 1.1428906e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6157247 -13.506367 -35056.328 -40783.145 -41538.673 4.3743446e-09 -538.58116 -1.8558277e-09 -13.506367 -35056.328 -40783.145 -41538.673 4.3743446e-09 -538.58116 -1.8558277e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155060 ave 155060 max 155060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155060 Ave neighs/atom = 2153.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.101836 8.7036726 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6674471) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.02861653 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.101836 8.7058534 5.6688671) with tilt (0 0.0286237 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) = 0.18265513 estimated absolute RMS force accuracy = 1.6456119e-05 estimated relative force accuracy = 1.1428142e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6172381 -13.506174 -35889.563 -41649.861 -42456.506 4.2582865e-09 -542.50611 -7.018275e-09 -13.506174 -35889.563 -41649.861 -42456.506 4.2582865e-09 -542.50611 -7.018275e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155012 ave 155012 max 155012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 155012 Ave neighs/atom = 2152.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.105619 8.7058534 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6688671) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.0286237 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.105619 8.7080342 5.6702872) with tilt (0 0.02863087 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) = 0.18265256 estimated absolute RMS force accuracy = 1.6455026e-05 estimated relative force accuracy = 1.1427383e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6187353 -13.505977 -36720.055 -42515.381 -43371.52 5.0907982e-09 -546.33735 3.5945287e-10 -13.505977 -36720.055 -42515.381 -43371.52 5.0907982e-09 -546.33735 3.5945287e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154900 ave 154900 max 154900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154900 Ave neighs/atom = 2151.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.109402 8.7080342 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6702872) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863087 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.109402 8.7102151 5.6717072) with tilt (0 0.02863804 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) = 0.18264999 estimated absolute RMS force accuracy = 1.6453939e-05 estimated relative force accuracy = 1.1426628e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6202303 -13.505776 -37546.709 -43377.137 -44283.022 5.645486e-09 -550.10285 -6.5097878e-09 -13.505776 -37546.709 -43377.137 -44283.022 5.645486e-09 -550.10285 -6.5097878e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154748 ave 154748 max 154748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154748 Ave neighs/atom = 2149.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.113185 8.7102151 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6717072) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.02863804 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.113185 8.7123959 5.6731273) with tilt (0 0.028645211 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) = 0.18264742 estimated absolute RMS force accuracy = 1.6452857e-05 estimated relative force accuracy = 1.1425877e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6217352 -13.505572 -38371.27 -44236.204 -45192.447 3.6506741e-09 -554.32937 -1.0386099e-08 -13.505572 -38371.27 -44236.204 -45192.447 3.6506741e-09 -554.32937 -1.0386099e-08 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154680 ave 154680 max 154680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154680 Ave neighs/atom = 2148.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.116968 8.7123959 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6731273) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028645211 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.116968 8.7145767 5.6745474) with tilt (0 0.028652381 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) = 0.18264485 estimated absolute RMS force accuracy = 1.6451782e-05 estimated relative force accuracy = 1.142513e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6232246 -13.505362 -39193.629 -45092.75 -46098.919 6.4696409e-09 -558.27533 -7.5564705e-09 -13.505362 -39193.629 -45092.75 -46098.919 6.4696409e-09 -558.27533 -7.5564705e-09 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154528 ave 154528 max 154528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154528 Ave neighs/atom = 2146.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.120751 8.7145767 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6745474) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028652381 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.120751 8.7167575 5.6759674) with tilt (0 0.028659551 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) = 0.18264228 estimated absolute RMS force accuracy = 1.6450713e-05 estimated relative force accuracy = 1.1424388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6247081 -13.505148 -40013.072 -45945.671 -47002.209 3.552378e-09 -562.06313 -1.7564646e-09 -13.505148 -40013.072 -45945.671 -47002.209 3.552378e-09 -562.06313 -1.7564646e-09 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154348 ave 154348 max 154348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154348 Ave neighs/atom = 2143.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.124534 8.7167575 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6759674) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028659551 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.124534 8.7189384 5.6773875) with tilt (0 0.028666722 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) = 0.18263971 estimated absolute RMS force accuracy = 1.644965e-05 estimated relative force accuracy = 1.142365e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6261887 -13.50493 -40829.954 -46797.506 -47902.75 7.729397e-09 -565.97214 -6.6025922e-09 -13.50493 -40829.954 -46797.506 -47902.75 7.729397e-09 -565.97214 -6.6025922e-09 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154228 ave 154228 max 154228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154228 Ave neighs/atom = 2142.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.128317 8.7189384 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6773875) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028666722 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.128317 8.7211192 5.6788075) with tilt (0 0.028673892 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) = 0.18263714 estimated absolute RMS force accuracy = 1.6448593e-05 estimated relative force accuracy = 1.1422916e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6276683 -13.50471 -41644.082 -47645.367 -48800.845 5.0759651e-09 -569.83938 -4.3648629e-09 -13.50471 -41644.082 -47645.367 -48800.845 5.0759651e-09 -569.83938 -4.3648629e-09 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 154052 ave 154052 max 154052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 154052 Ave neighs/atom = 2139.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.1321 8.7211192 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6788075) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028673892 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.1321 8.7233 5.6802276) with tilt (0 0.028681062 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) = 0.18263458 estimated absolute RMS force accuracy = 1.6447543e-05 estimated relative force accuracy = 1.1422186e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.629142 -13.50448 -42455.672 -48490.906 -49695.407 9.3850587e-09 -573.55631 -6.3785536e-09 -13.50448 -42455.672 -48490.906 -49695.407 9.3850587e-09 -573.55631 -6.3785536e-09 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153944 ave 153944 max 153944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153944 Ave neighs/atom = 2138.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.135883 8.7233 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6802276) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028681062 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.135883 8.7254808 5.6816476) with tilt (0 0.028688232 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) = 0.18263201 estimated absolute RMS force accuracy = 1.6446499e-05 estimated relative force accuracy = 1.1421461e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6306001 -13.50425 -43264.844 -49334.222 -50587.06 5.8271745e-09 -577.49588 -6.1059307e-09 -13.50425 -43264.844 -49334.222 -50587.06 5.8271745e-09 -577.49588 -6.1059307e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153712 ave 153712 max 153712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153712 Ave neighs/atom = 2134.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.139666 8.7254808 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6816476) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028688232 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.139666 8.7276616 5.6830677) with tilt (0 0.028695403 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) = 0.18262945 estimated absolute RMS force accuracy = 1.6445461e-05 estimated relative force accuracy = 1.1420741e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6320663 -13.504015 -44071.714 -50174.947 -51476.764 8.4530061e-09 -580.91203 -1.0477684e-08 -13.504015 -44071.714 -50174.947 -51476.764 8.4530061e-09 -580.91203 -1.0477684e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153568 ave 153568 max 153568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153568 Ave neighs/atom = 2132.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.143449 8.7276616 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6830677) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028695403 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.143449 8.7298425 5.6844878) with tilt (0 0.028702573 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) = 0.18262688 estimated absolute RMS force accuracy = 1.644443e-05 estimated relative force accuracy = 1.1420024e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.633527 -13.503776 -44876.105 -51012.656 -52363.907 5.2341979e-09 -584.72323 -9.104313e-09 -13.503776 -44876.105 -51012.656 -52363.907 5.2341979e-09 -584.72323 -9.104313e-09 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153492 ave 153492 max 153492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153492 Ave neighs/atom = 2131.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.147232 8.7298425 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6844878) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028702573 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.147232 8.7320233 5.6859078) with tilt (0 0.028709743 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) = 0.18262432 estimated absolute RMS force accuracy = 1.6443405e-05 estimated relative force accuracy = 1.1419313e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.634981 -13.503532 -45677.729 -51848.388 -53246.664 1.1486311e-08 -588.45125 -9.1224528e-09 -13.503532 -45677.729 -51848.388 -53246.664 1.1486311e-08 -588.45125 -9.1224528e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153344 ave 153344 max 153344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153344 Ave neighs/atom = 2129.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.151015 8.7320233 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6859078) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028709743 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.151015 8.7342041 5.6873279) with tilt (0 0.028716913 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) = 0.18262175 estimated absolute RMS force accuracy = 1.6442387e-05 estimated relative force accuracy = 1.1418606e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6364171 -13.503286 -46476.602 -52681.36 -54127.746 9.8828366e-09 -592.21647 -8.627998e-09 -13.503286 -46476.602 -52681.36 -54127.746 9.8828366e-09 -592.21647 -8.627998e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153260 ave 153260 max 153260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153260 Ave neighs/atom = 2128.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.154798 8.7342041 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6873279) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028716913 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.154798 8.7363849 5.6887479) with tilt (0 0.028724084 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) = 0.18261919 estimated absolute RMS force accuracy = 1.6441376e-05 estimated relative force accuracy = 1.1417904e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6378695 -13.503031 -47272.918 -53510.571 -55005.864 1.0349136e-08 -596.06799 -1.0129793e-08 -13.503031 -47272.918 -53510.571 -55005.864 1.0349136e-08 -596.06799 -1.0129793e-08 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153128 ave 153128 max 153128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153128 Ave neighs/atom = 2126.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.158581 8.7363849 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.6887479) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028724084 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.158581 8.7385658 5.690168) with tilt (0 0.028731254 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) = 0.18261663 estimated absolute RMS force accuracy = 1.6440371e-05 estimated relative force accuracy = 1.1417206e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6393095 -13.502776 -48066.879 -54337.845 -55881.363 1.1077735e-08 -600.18033 -6.0144035e-09 -13.502776 -48066.879 -54337.845 -55881.363 1.1077735e-08 -600.18033 -6.0144035e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 153008 ave 153008 max 153008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153008 Ave neighs/atom = 2125.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.162364 8.7385658 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.690168) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028731254 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.162364 8.7407466 5.691588) with tilt (0 0.028738424 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) = 0.18261406 estimated absolute RMS force accuracy = 1.6439373e-05 estimated relative force accuracy = 1.1416513e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.6407398 -13.502518 -48858.202 -55162.755 -56755.566 9.773368e-09 -604.64141 -6.8810778e-09 -13.502518 -48858.202 -55162.755 -56755.566 9.773368e-09 -604.64141 -6.8810778e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152984 ave 152984 max 152984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152984 Ave neighs/atom = 2124.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.166147 8.7407466 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.691588) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028738424 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.166147 8.7429274 5.6930081) with tilt (0 0.028745594 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) = 0.1826115 estimated absolute RMS force accuracy = 1.6438382e-05 estimated relative force accuracy = 1.1415825e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6421712 -13.502254 -49647.536 -55985.561 -57626.183 8.7496256e-09 -608.04229 -8.1311458e-09 -13.502254 -49647.536 -55985.561 -57626.183 8.7496256e-09 -608.04229 -8.1311458e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152832 ave 152832 max 152832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152832 Ave neighs/atom = 2122.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.16993 8.7429274 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6930081) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028745594 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.16993 8.7451082 5.6944282) with tilt (0 0.028752765 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) = 0.18260894 estimated absolute RMS force accuracy = 1.6437399e-05 estimated relative force accuracy = 1.1415142e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6435998 -13.501982 -50433.587 -56804.99 -58493.163 1.0861168e-08 -611.38758 -9.1449112e-09 -13.501982 -50433.587 -56804.99 -58493.163 1.0861168e-08 -611.38758 -9.1449112e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152600 ave 152600 max 152600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152600 Ave neighs/atom = 2119.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.173713 8.7451082 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6944282) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028752765 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.173713 8.7472891 5.6958482) with tilt (0 0.028759935 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) = 0.18260638 estimated absolute RMS force accuracy = 1.6436422e-05 estimated relative force accuracy = 1.1414463e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6450157 -13.501713 -51217.211 -57622.39 -59358.124 1.1986516e-08 -615.11123 -7.6420201e-09 -13.501713 -51217.211 -57622.39 -59358.124 1.1986516e-08 -615.11123 -7.6420201e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152416 ave 152416 max 152416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152416 Ave neighs/atom = 2116.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.177496 8.7472891 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6958482) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028759935 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.177496 8.7494699 5.6972683) with tilt (0 0.028767105 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) = 0.18260382 estimated absolute RMS force accuracy = 1.6435452e-05 estimated relative force accuracy = 1.141379e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.7 | 12.7 | 12.7 Mbytes Step v_fmax_eVperA v_E_eV v_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 1.64643 -13.501434 -51998.578 -58436.83 -60219.119 1.3899093e-08 -618.75225 -7.2506189e-09 -13.501434 -51998.578 -58436.83 -60219.119 1.3899093e-08 -618.75225 -7.2506189e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152336 ave 152336 max 152336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152336 Ave neighs/atom = 2115.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.181279 8.7494699 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6972683) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028767105 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.181279 8.7516507 5.6986883) with tilt (0 0.028774276 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) = 0.18260126 estimated absolute RMS force accuracy = 1.6434489e-05 estimated relative force accuracy = 1.1413121e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6478401 -13.501152 -52777.552 -59248.377 -61077.208 1.0997883e-08 -622.10235 -9.3513874e-09 -13.501152 -52777.552 -59248.377 -61077.208 1.0997883e-08 -622.10235 -9.3513874e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152232 ave 152232 max 152232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152232 Ave neighs/atom = 2114.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.185062 8.7516507 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.6986883) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028774276 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.185062 8.7538316 5.7001084) with tilt (0 0.028781446 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) = 0.1825987 estimated absolute RMS force accuracy = 1.6433534e-05 estimated relative force accuracy = 1.1412458e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6492475 -13.500869 -53553.31 -60057.87 -61933.719 1.1372117e-08 -625.8797 -1.0705649e-08 -13.500869 -53553.31 -60057.87 -61933.719 1.1372117e-08 -625.8797 -1.0705649e-08 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 135.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152132 ave 152132 max 152132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152132 Ave neighs/atom = 2112.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.188845 8.7538316 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7001084) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028781446 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.188845 8.7560124 5.7015284) with tilt (0 0.028788616 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) = 0.18259615 estimated absolute RMS force accuracy = 1.6432586e-05 estimated relative force accuracy = 1.1411799e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6506543 -13.50058 -54327.007 -60864.919 -62786.792 9.0485091e-09 -629.71166 -9.131485e-09 -13.50058 -54327.007 -60864.919 -62786.792 9.0485091e-09 -629.71166 -9.131485e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152012 ave 152012 max 152012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152012 Ave neighs/atom = 2111.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.192628 8.7560124 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7015284) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028788616 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.192628 8.7581932 5.7029485) with tilt (0 0.028795786 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) = 0.18259359 estimated absolute RMS force accuracy = 1.6431645e-05 estimated relative force accuracy = 1.1411146e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6520444 -13.500287 -55098.739 -61668.619 -63637.158 1.3574795e-08 -632.94693 -8.5769667e-09 -13.500287 -55098.739 -61668.619 -63637.158 1.3574795e-08 -632.94693 -8.5769667e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151972 ave 151972 max 151972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151972 Ave neighs/atom = 2110.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.196411 8.7581932 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7029485) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028795786 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.196411 8.760374 5.7043686) with tilt (0 0.028802957 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) = 0.18259103 estimated absolute RMS force accuracy = 1.6430712e-05 estimated relative force accuracy = 1.1410498e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6534399 -13.499988 -55866.901 -62469.867 -64484.153 1.2739999e-08 -636.66536 -1.1702727e-08 -13.499988 -55866.901 -62469.867 -64484.153 1.2739999e-08 -636.66536 -1.1702727e-08 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151872 ave 151872 max 151872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151872 Ave neighs/atom = 2109.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.200194 8.760374 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7043686) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028802957 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.200194 8.7625548 5.7057886) with tilt (0 0.028810127 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) = 0.18258848 estimated absolute RMS force accuracy = 1.6429786e-05 estimated relative force accuracy = 1.1409855e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6548263 -13.499685 -56632.59 -63268.946 -65328.689 1.4418437e-08 -640.16903 -8.2363474e-09 -13.499685 -56632.59 -63268.946 -65328.689 1.4418437e-08 -640.16903 -8.2363474e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151640 ave 151640 max 151640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151640 Ave neighs/atom = 2106.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.203977 8.7625548 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7057886) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028810127 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.203977 8.7647357 5.7072087) with tilt (0 0.028817297 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) = 0.18258592 estimated absolute RMS force accuracy = 1.6428868e-05 estimated relative force accuracy = 1.1409217e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6562038 -13.499382 -57396.382 -64065.31 -66171.331 1.3719353e-08 -643.68665 -1.0717636e-08 -13.499382 -57396.382 -64065.31 -66171.331 1.3719353e-08 -643.68665 -1.0717636e-08 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151528 ave 151528 max 151528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151528 Ave neighs/atom = 2104.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0 0 0) to (15.20776 8.7647357 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7072087) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028817297 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.20776 8.7669165 5.7086287) with tilt (0 0.028824467 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) = 0.18258337 estimated absolute RMS force accuracy = 1.6427958e-05 estimated relative force accuracy = 1.1408585e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 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) = 14.22 | 14.22 | 14.22 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 1.6575872 -13.499072 -58157.927 -64859.448 -67010.602 1.4290411e-08 -647.32043 -1.0704063e-08 -13.499072 -58157.927 -64859.448 -67010.602 1.4290411e-08 -647.32043 -1.0704063e-08 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 151380 ave 151380 max 151380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151380 Ave neighs/atom = 2102.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 29340.573425876678812 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (0 0 0) to (15.056439 8.7669165 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.7086287) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028824467 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 0) triclinic box = (0 0 0) to (15.056439 8.6796835 5.6518265) with tilt (0 0.028537657 0) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18268603 estimated absolute RMS force accuracy = 1.6469682e-05 estimated relative force accuracy = 1.1437561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 15.35 | 15.35 | 15.35 Mbytes Step v_fmax_eVperA v_E_eV v_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 -13.508193 -25721.395 -31053.206 -31247.119 1.6397588e-08 -495.79001 -9.887179e-09 -13.508193 -25721.395 -31053.206 -31247.119 1.6397588e-08 -495.79001 -9.887179e-09 85 0 -13.510419 -717.35184 -1792.469 -1133.0468 2.4931798e-09 2.9189153 -2.9649646e-09 -13.510419 -717.35184 -1792.469 -1133.0468 2.4931798e-09 2.9189153 -2.9649646e-09 Loop time of 0.687255 on 1 procs for 85 steps with 72 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 = -13.5081933848652 -13.5104185173915 -13.5104185173915 Force two-norm initial, final = 23.52484 1.0172761 Force max component initial, final = 14.405045 0.81482704 Final line search alpha, max atom move = 4.7939622e-07 3.90625e-07 Iterations, force evaluations = 85 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6407 | 0.6407 | 0.6407 | 0.0 | 93.23 Bond | 0.00011632 | 0.00011632 | 0.00011632 | 0.0 | 0.02 Kspace | 0.0045966 | 0.0045966 | 0.0045966 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 2.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.2888e-05 | 9.2888e-05 | 9.2888e-05 | 0.0 | 0.01 Other | | 0.02596 | | | 3.78 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156504 ave 156504 max 156504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156504 Ave neighs/atom = 2173.6667 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) = 0.18276251 estimated absolute RMS force accuracy = 1.6505465e-05 estimated relative force accuracy = 1.1462411e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 85 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) = 14.22 | 14.22 | 14.22 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 85 1.5603442 -13.510419 -717.35758 -1792.4238 -1133.0615 2.8377388e-09 2.9102323 -3.1034102e-09 -13.510419 -717.35758 -1792.4238 -1133.0615 2.8377388e-09 2.9102323 -3.1034102e-09 141 0.0014894295 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024216 -2805.5978 -0.0032298987 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024216 -2805.5978 -0.0032298987 Loop time of 0.399854 on 1 procs for 56 steps with 72 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 = -13.5104185114908 -13.5166800703261 -13.5166800397544 Force two-norm initial, final = 11.019281 0.0098129267 Force max component initial, final = 1.5603442 0.0014894295 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 56 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38618 | 0.38618 | 0.38618 | 0.0 | 96.58 Bond | 5.6688e-05 | 5.6688e-05 | 5.6688e-05 | 0.0 | 0.01 Kspace | 0.002836 | 0.002836 | 0.002836 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0099124 | 0.0099124 | 0.0099124 | 0.0 | 2.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000871 | | | 0.22 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159672 ave 159672 max 159672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159672 Ave neighs/atom = 2217.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (0.046572764 0.036020553 0.021922151) to (14.934585 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.021922151) to (14.934585 8.6004446 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.6534362e-14) triclinic box = (0.046572764 0.03584045 0.02181254) to (14.934585 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) 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) = 0.18281393 estimated absolute RMS force accuracy = 1.6532038e-05 estimated relative force accuracy = 1.1480865e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.040718957 -13.515999 16194.64 18826.367 17475.324 -0.0035305438 -2801.5756 -0.0034856639 -13.515999 16194.64 18826.367 17475.324 -0.0035305438 -2801.5756 -0.0034856639 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161816 ave 161816 max 161816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161816 Ave neighs/atom = 2247.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046584466 0.03584045 0.02181254) to (14.938337 8.6004446 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.02181254) to (14.938337 8.6026055 5.6017548) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1787992e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.0253784 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.625169e-14) triclinic box = (0.046584466 0.035849455 0.021818021) to (14.938337 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) 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) = 0.18281135 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.038587847 -13.516074 15210.596 17790.526 16381.843 0.0027059716 -2801.6842 0.005324729 -13.516074 15210.596 17790.526 16381.843 0.0027059716 -2801.6842 0.005324729 Loop time of 7.32e-07 on 1 procs for 0 steps with 72 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161664 ave 161664 max 161664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161664 Ave neighs/atom = 2245.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046596167 0.035849455 0.021818021) to (14.942089 8.6026055 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021818021) to (14.942089 8.6047665 5.6031623) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1790954e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025384776 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6265824e-14) triclinic box = (0.046596167 0.035858461 0.021823501) to (14.942089 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) 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) = 0.18280878 estimated absolute RMS force accuracy = 1.6529318e-05 estimated relative force accuracy = 1.1478976e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.036456789 -13.516152 14229.465 16757.103 15290.942 0.0053656463 -2802.0841 -0.00020291935 -13.516152 14229.465 16757.103 15290.942 0.0053656463 -2802.0841 -0.00020291935 Loop time of 1.252e-06 on 1 procs for 0 steps with 72 atoms 159.7% 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 | | 1.252e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161520 ave 161520 max 161520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161520 Ave neighs/atom = 2243.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046607869 0.035858461 0.021823501) to (14.945842 8.6047665 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021823501) to (14.945842 8.6069274 5.6045697) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1793916e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025391153 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6279958e-14) triclinic box = (0.046607869 0.035867466 0.021828982) to (14.945842 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) 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) = 0.1828062 estimated absolute RMS force accuracy = 1.6527964e-05 estimated relative force accuracy = 1.1478035e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.034326824 -13.516221 13251.864 15726.04 14204.526 -0.00022696302 -2802.0787 -0.0051709178 -13.516221 13251.864 15726.04 14204.526 -0.00022696302 -2802.0787 -0.0051709178 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 246.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161428 ave 161428 max 161428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161428 Ave neighs/atom = 2242.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046619571 0.035867466 0.021828982) to (14.949594 8.6069274 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021828982) to (14.949594 8.6090883 5.6059772) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1796878e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025397529 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6294091e-14) triclinic box = (0.046619571 0.035876471 0.021834463) to (14.949594 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) 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) = 0.18280362 estimated absolute RMS force accuracy = 1.6526612e-05 estimated relative force accuracy = 1.1477097e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.032209153 -13.516286 12276.821 14698.896 13121.453 -0.00058795646 -2802.616 -0.0039134989 -13.516286 12276.821 14698.896 13121.453 -0.00058795646 -2802.616 -0.0039134989 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046631272 0.035876471 0.021834463) to (14.953347 8.6090883 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021834463) to (14.953347 8.6112492 5.6073847) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1799839e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025403906 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6308225e-14) triclinic box = (0.046631272 0.035885476 0.021839943) to (14.953347 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) 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) = 0.18280105 estimated absolute RMS force accuracy = 1.6525264e-05 estimated relative force accuracy = 1.1476161e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.030099855 -13.516342 11305.119 13676.291 12041.22 -0.0046879847 -2803.4398 0.0067178664 -13.516342 11305.119 13676.291 12041.22 -0.0046879847 -2803.4398 0.0067178664 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161204 ave 161204 max 161204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161204 Ave neighs/atom = 2238.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046642974 0.035885476 0.021839943) to (14.957099 8.6112492 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021839943) to (14.957099 8.6134101 5.6087922) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1802801e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025410282 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6322358e-14) triclinic box = (0.046642974 0.035894481 0.021845424) to (14.957099 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) 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) = 0.18279848 estimated absolute RMS force accuracy = 1.652392e-05 estimated relative force accuracy = 1.1475227e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.027985731 -13.516399 10336.645 12655.694 10965.184 0.0031870102 -2802.6583 -0.0018169694 -13.516399 10336.645 12655.694 10965.184 0.0031870102 -2802.6583 -0.0018169694 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161064 ave 161064 max 161064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161064 Ave neighs/atom = 2237 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046654676 0.035894481 0.021845424) to (14.960851 8.6134101 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021845424) to (14.960851 8.615571 5.6101996) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1805763e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025416659 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6336492e-14) triclinic box = (0.046654676 0.035903486 0.021850904) to (14.960851 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) 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) = 0.1827959 estimated absolute RMS force accuracy = 1.6522578e-05 estimated relative force accuracy = 1.1474296e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0258769 -13.516453 9370.574 11636.752 9891.3507 -0.0060734991 -2803.0974 -0.0016323437 -13.516453 9370.574 11636.752 9891.3507 -0.0060734991 -2803.0974 -0.0016323437 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161008 ave 161008 max 161008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161008 Ave neighs/atom = 2236.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046666377 0.035903486 0.021850904) to (14.964604 8.615571 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021850904) to (14.964604 8.617732 5.6116071) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1808725e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025423035 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6350625e-14) triclinic box = (0.046666377 0.035912491 0.021856385) to (14.964604 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) 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) = 0.18279333 estimated absolute RMS force accuracy = 1.6521241e-05 estimated relative force accuracy = 1.1473367e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.023785744 -13.516491 8407.2048 10623.57 8822.175 0.00036001631 -2803.7294 0.019765996 -13.516491 8407.2048 10623.57 8822.175 0.00036001631 -2803.7294 0.019765996 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160904 ave 160904 max 160904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160904 Ave neighs/atom = 2234.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046678079 0.035912491 0.021856385) to (14.968356 8.617732 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021856385) to (14.968356 8.6198929 5.6130146) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1811687e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025429412 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6364759e-14) triclinic box = (0.046678079 0.035921497 0.021861865) to (14.968356 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) 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) = 0.18279076 estimated absolute RMS force accuracy = 1.6519906e-05 estimated relative force accuracy = 1.147244e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.02168537 -13.516536 7447.5891 9612.8379 7754.4791 -0.0031848666 -2803.4635 -0.0020983257 -13.516536 7447.5891 9612.8379 7754.4791 -0.0031848666 -2803.4635 -0.0020983257 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046689781 0.035921497 0.021861865) to (14.972109 8.6198929 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021861865) to (14.972109 8.6220538 5.6144221) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.1814648e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025435788 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6378893e-14) triclinic box = (0.046689781 0.035930502 0.021867346) to (14.972109 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) 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) = 0.18278819 estimated absolute RMS force accuracy = 1.6518575e-05 estimated relative force accuracy = 1.1471516e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.019595673 -13.516575 6490.0152 8604.5596 6691.2019 0.0016151959 -2803.8947 -0.00058729994 -13.516575 6490.0152 8604.5596 6691.2019 0.0016151959 -2803.8947 -0.00058729994 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160648 ave 160648 max 160648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160648 Ave neighs/atom = 2231.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046701483 0.035930502 0.021867346) to (14.975861 8.6220538 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021867346) to (14.975861 8.6242147 5.6158295) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.181761e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025442165 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.6393026e-14) triclinic box = (0.046701483 0.035939507 0.021872826) to (14.975861 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) 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) = 0.18278562 estimated absolute RMS force accuracy = 1.6517248e-05 estimated relative force accuracy = 1.1470594e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.017511536 -13.516602 5536.6031 7599.3256 5631.27 -0.0055583485 -2803.7181 0.0061938418 -13.516602 5536.6031 7599.3256 5631.27 -0.0055583485 -2803.7181 0.0061938418 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160612 ave 160612 max 160612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160612 Ave neighs/atom = 2230.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046713184 0.035939507 0.021872826) to (14.979613 8.6242147 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021872826) to (14.979613 8.6263756 5.617237) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1820572e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025448541 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.640716e-14) triclinic box = (0.046713184 0.035948512 0.021878307) to (14.979613 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) 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) = 0.18278305 estimated absolute RMS force accuracy = 1.6515924e-05 estimated relative force accuracy = 1.1469675e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.015441837 -13.51663 4585.2124 6597.8379 4573.4418 -0.013210268 -2804.4023 0.0064681825 -13.51663 4585.2124 6597.8379 4573.4418 -0.013210268 -2804.4023 0.0064681825 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160460 ave 160460 max 160460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160460 Ave neighs/atom = 2228.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046724886 0.035948512 0.021878307) to (14.983366 8.6263756 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021878307) to (14.983366 8.6285365 5.6186445) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1823534e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025454918 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6421293e-14) triclinic box = (0.046724886 0.035957517 0.021883787) to (14.983366 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) 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) = 0.18278048 estimated absolute RMS force accuracy = 1.6514604e-05 estimated relative force accuracy = 1.1468758e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.01336528 -13.516653 3637.2016 5598.5074 3519.6829 -0.0023515423 -2803.8917 -0.01473425 -13.516653 3637.2016 5598.5074 3519.6829 -0.0023515423 -2803.8917 -0.01473425 Loop time of 6.12e-07 on 1 procs for 0 steps with 72 atoms 326.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160376 ave 160376 max 160376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160376 Ave neighs/atom = 2227.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046736588 0.035957517 0.021883787) to (14.987118 8.6285365 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021883787) to (14.987118 8.6306975 5.620052) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1826496e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025461294 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6435427e-14) triclinic box = (0.046736588 0.035966522 0.021889268) to (14.987118 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) 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) = 0.18277791 estimated absolute RMS force accuracy = 1.6513288e-05 estimated relative force accuracy = 1.1467843e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.011292582 -13.516668 2691.6602 4601.7507 2469.2111 0.0028260084 -2804.2416 -0.0091241993 -13.516668 2691.6602 4601.7507 2469.2111 0.0028260084 -2804.2416 -0.0091241993 Loop time of 7.62e-07 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160224 ave 160224 max 160224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160224 Ave neighs/atom = 2225.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046748289 0.035966522 0.021889268) to (14.990871 8.6306975 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021889268) to (14.990871 8.6328584 5.6214594) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1829457e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025467671 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6449561e-14) triclinic box = (0.046748289 0.035975527 0.021894748) to (14.990871 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) 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) = 0.18277534 estimated absolute RMS force accuracy = 1.6511975e-05 estimated relative force accuracy = 1.1466932e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0092290197 -13.51668 1749.1729 3610.0706 1422.0678 -0.0079034913 -2804.2368 -0.0083326322 -13.51668 1749.1729 3610.0706 1422.0678 -0.0079034913 -2804.2368 -0.0083326322 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160120 ave 160120 max 160120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160120 Ave neighs/atom = 2223.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046759991 0.035975527 0.021894748) to (14.994623 8.6328584 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021894748) to (14.994623 8.6350193 5.6228669) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1832419e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025474047 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6463694e-14) triclinic box = (0.046759991 0.035984532 0.021900229) to (14.994623 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) 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) = 0.18277277 estimated absolute RMS force accuracy = 1.6510665e-05 estimated relative force accuracy = 1.1466022e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0071731244 -13.516688 809.1947 2619.5968 377.75285 0.00450035 -2804.2005 -0.0032325916 -13.516688 809.1947 2619.5968 377.75285 0.00450035 -2804.2005 -0.0032325916 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159976 ave 159976 max 159976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159976 Ave neighs/atom = 2221.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046771693 0.035984532 0.021900229) to (14.998375 8.6350193 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.021900229) to (14.998375 8.6371802 5.6242744) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1835381e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.025480424 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6477828e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) 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) = 0.18277021 estimated absolute RMS force accuracy = 1.650936e-05 estimated relative force accuracy = 1.1465116e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0052811338 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717901 -2805.3458 0.0020482552 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717901 -2805.3458 0.0020482552 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 124.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159912 ave 159912 max 159912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159912 Ave neighs/atom = 2221 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046783394 0.035993538 0.02190571) to (15.002128 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02190571) to (15.002128 8.6393411 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.0254868 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6491961e-14) triclinic box = (0.046783394 0.036002543 0.02191119) to (15.002128 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) 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) = 0.18276764 estimated absolute RMS force accuracy = 1.6508058e-05 estimated relative force accuracy = 1.1464212e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.003665569 -13.516692 -1060.7038 649.64315 -1701.4036 0.014108756 -2804.5572 -0.0041966777 -13.516692 -1060.7038 649.64315 -1701.4036 0.014108756 -2804.5572 -0.0041966777 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14712 ave 14712 max 14712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159832 ave 159832 max 159832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159832 Ave neighs/atom = 2219.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046795096 0.036002543 0.02191119) to (15.00588 8.6393411 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.02191119) to (15.00588 8.641502 5.6270893) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1841305e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025493177 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6506095e-14) triclinic box = (0.046795096 0.036011548 0.021916671) to (15.00588 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) 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) = 0.18276508 estimated absolute RMS force accuracy = 1.650676e-05 estimated relative force accuracy = 1.146331e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0021195504 -13.516683 -1992.5269 -330.45188 -2736.5955 0.0042338715 -2804.5912 0.0037255603 -13.516683 -1992.5269 -330.45188 -2736.5955 0.0042338715 -2804.5912 0.0037255603 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159744 ave 159744 max 159744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159744 Ave neighs/atom = 2218.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046806798 0.036011548 0.021916671) to (15.009633 8.641502 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021916671) to (15.009633 8.6436629 5.6284968) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1844266e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.025499553 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6520229e-14) triclinic box = (0.046806798 0.036020553 0.021922151) to (15.009633 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) 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) = 0.18276251 estimated absolute RMS force accuracy = 1.6505465e-05 estimated relative force accuracy = 1.1462411e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0014894295 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024215 -2805.5978 -0.003229892 -13.51668 -2921.9357 -1309.3259 -3767.742 0.020024215 -2805.5978 -0.003229892 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159656 ave 159656 max 159656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159656 Ave neighs/atom = 2217.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046818499 0.036020553 0.021922151) to (15.013385 8.6436629 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021922151) to (15.013385 8.6458239 5.6299043) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.1847228e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.02550593 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6534362e-14) triclinic box = (0.046818499 0.036029558 0.021927632) to (15.013385 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) 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) = 0.18275995 estimated absolute RMS force accuracy = 1.6504175e-05 estimated relative force accuracy = 1.1461515e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0030579148 -13.516667 -3846.4277 -2284.6772 -4797.0078 -0.0045690031 -2805.8213 -0.00080702968 -13.516667 -3846.4277 -2284.6772 -4797.0078 -0.0045690031 -2805.8213 -0.00080702968 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046830201 0.036029558 0.021927632) to (15.017138 8.6458239 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021927632) to (15.017138 8.6479848 5.6313118) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.185019e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025512306 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6548496e-14) triclinic box = (0.046830201 0.036038563 0.021933112) to (15.017138 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) 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) = 0.18275738 estimated absolute RMS force accuracy = 1.6502888e-05 estimated relative force accuracy = 1.1460621e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0050841449 -13.51664 -4769.0666 -3256.1105 -5821.518 -0.011893665 -2804.9784 -0.00084838521 -13.51664 -4769.0666 -3256.1105 -5821.518 -0.011893665 -2804.9784 -0.00084838521 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159568 ave 159568 max 159568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159568 Ave neighs/atom = 2216.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046841903 0.036038563 0.021933112) to (15.02089 8.6479848 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021933112) to (15.02089 8.6501457 5.6327193) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1853152e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025518682 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6562629e-14) triclinic box = (0.046841903 0.036047568 0.021938593) to (15.02089 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) 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) = 0.18275482 estimated absolute RMS force accuracy = 1.6501605e-05 estimated relative force accuracy = 1.1459731e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.007105431 -13.516617 -5688.3696 -4223.8843 -6843.8682 0.0036642399 -2804.9448 0.011235139 -13.516617 -5688.3696 -4223.8843 -6843.8682 0.0036642399 -2804.9448 0.011235139 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159504 ave 159504 max 159504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159504 Ave neighs/atom = 2215.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046853605 0.036047568 0.021938593) to (15.024642 8.6501457 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021938593) to (15.024642 8.6523066 5.6341267) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1856114e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025525059 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6576763e-14) triclinic box = (0.046853605 0.036056574 0.021944073) to (15.024642 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) 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) = 0.18275226 estimated absolute RMS force accuracy = 1.6500326e-05 estimated relative force accuracy = 1.1458842e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.0091321689 -13.516592 -6605.6262 -5190.5692 -7862.6219 -0.0045947319 -2805.5952 -0.0027818639 -13.516592 -6605.6262 -5190.5692 -7862.6219 -0.0045947319 -2805.5952 -0.0027818639 Loop time of 1.133e-06 on 1 procs for 0 steps with 72 atoms 264.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.133e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159396 ave 159396 max 159396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159396 Ave neighs/atom = 2213.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046865306 0.036056574 0.021944073) to (15.028395 8.6523066 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021944073) to (15.028395 8.6544675 5.6355342) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1859075e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025531435 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.6590897e-14) triclinic box = (0.046865306 0.036065579 0.021949554) to (15.028395 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) 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) = 0.18274969 estimated absolute RMS force accuracy = 1.6499051e-05 estimated relative force accuracy = 1.1457957e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.011142349 -13.516553 -7517.8971 -6152.7062 -8877.7569 -0.011661834 -2805.9111 -0.0081635798 -13.516553 -7517.8971 -6152.7062 -8877.7569 -0.011661834 -2805.9111 -0.0081635798 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159312 ave 159312 max 159312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159312 Ave neighs/atom = 2212.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046877008 0.036065579 0.021949554) to (15.032147 8.6544675 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021949554) to (15.032147 8.6566284 5.6369417) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1862037e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025537812 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.660503e-14) triclinic box = (0.046877008 0.036074584 0.021955034) to (15.032147 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) 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) = 0.18274713 estimated absolute RMS force accuracy = 1.649778e-05 estimated relative force accuracy = 1.1457074e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.013153951 -13.516515 -8429.8297 -7112.574 -9890.7053 0.01740118 -2805.3248 -0.010367215 -13.516515 -8429.8297 -7112.574 -9890.7053 0.01740118 -2805.3248 -0.010367215 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159232 ave 159232 max 159232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159232 Ave neighs/atom = 2211.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04688871 0.036074584 0.021955034) to (15.0359 8.6566284 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021955034) to (15.0359 8.6587894 5.6383492) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1864999e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025544188 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6619164e-14) triclinic box = (0.04688871 0.036083589 0.021960515) to (15.0359 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) 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) = 0.18274457 estimated absolute RMS force accuracy = 1.6496513e-05 estimated relative force accuracy = 1.1456194e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.015158198 -13.516476 -9338.7504 -8070.0038 -10900.501 0.0058110673 -2806.3508 0.0062797104 -13.516476 -9338.7504 -8070.0038 -10900.501 0.0058110673 -2806.3508 0.0062797104 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 2211 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046900411 0.036083589 0.021960515) to (15.039652 8.6587894 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021960515) to (15.039652 8.6609503 5.6397566) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1867961e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025550565 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6633297e-14) triclinic box = (0.046900411 0.036092594 0.021965995) to (15.039652 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) 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) = 0.18274201 estimated absolute RMS force accuracy = 1.649525e-05 estimated relative force accuracy = 1.1455317e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.017160549 -13.516428 -10243.428 -9023.5891 -11906.796 0.00038913111 -2806.4609 -0.0038154447 -13.516428 -10243.428 -9023.5891 -11906.796 0.00038913111 -2806.4609 -0.0038154447 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046912113 0.036092594 0.021965995) to (15.043404 8.6609503 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021965995) to (15.043404 8.6631112 5.6411641) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1870923e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025556941 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6647431e-14) triclinic box = (0.046912113 0.036101599 0.021971476) to (15.043404 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) 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) = 0.18273945 estimated absolute RMS force accuracy = 1.6493991e-05 estimated relative force accuracy = 1.1454443e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.019155444 -13.516378 -11146.418 -9974.746 -12910.276 -0.0066934419 -2805.8752 -0.00094208447 -13.516378 -11146.418 -9974.746 -12910.276 -0.0066934419 -2805.8752 -0.00094208447 Loop time of 1.083e-06 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.083e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159056 ave 159056 max 159056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159056 Ave neighs/atom = 2209.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046923815 0.036101599 0.021971476) to (15.047157 8.6631112 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021971476) to (15.047157 8.6652721 5.6425716) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1873884e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025563318 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6661564e-14) triclinic box = (0.046923815 0.036110604 0.021976957) to (15.047157 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) 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) = 0.18273689 estimated absolute RMS force accuracy = 1.6492736e-05 estimated relative force accuracy = 1.1453572e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.021147189 -13.51632 -12046.557 -10923.815 -13910.811 0.0022251389 -2806.1758 -0.0040457062 -13.51632 -12046.557 -10923.815 -13910.811 0.0022251389 -2806.1758 -0.0040457062 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159000 ave 159000 max 159000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159000 Ave neighs/atom = 2208.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046935516 0.036110604 0.021976957) to (15.050909 8.6652721 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021976957) to (15.050909 8.667433 5.6439791) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1876846e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025569694 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6675698e-14) triclinic box = (0.046935516 0.03611961 0.021982437) to (15.050909 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) 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) = 0.18273433 estimated absolute RMS force accuracy = 1.6491486e-05 estimated relative force accuracy = 1.1452703e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.023132197 -13.516263 -12943.044 -11869.595 -14908.405 0.00072285625 -2806.0426 -0.00053043302 -13.516263 -12943.044 -11869.595 -14908.405 0.00072285625 -2806.0426 -0.00053043302 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158920 ave 158920 max 158920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158920 Ave neighs/atom = 2207.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046947218 0.03611961 0.021982437) to (15.054662 8.667433 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021982437) to (15.054662 8.6695939 5.6453865) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.1879808e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025576071 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6689832e-14) triclinic box = (0.046947218 0.036128615 0.021987918) to (15.054662 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) 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) = 0.18273178 estimated absolute RMS force accuracy = 1.6490239e-05 estimated relative force accuracy = 1.1451837e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.025117217 -13.516196 -13837.78 -12810.772 -15901.345 0.00050526334 -2806.7197 -0.011981941 -13.516196 -13837.78 -12810.772 -15901.345 0.00050526334 -2806.7197 -0.011981941 Loop time of 8.21e-07 on 1 procs for 0 steps with 72 atoms 121.8% 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 | | 8.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158864 ave 158864 max 158864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158864 Ave neighs/atom = 2206.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04695892 0.036128615 0.021987918) to (15.058414 8.6695939 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021987918) to (15.058414 8.6717549 5.646794) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.188277e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025582447 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6703965e-14) triclinic box = (0.04695892 0.03613762 0.021993398) to (15.058414 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) 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) = 0.18272922 estimated absolute RMS force accuracy = 1.6488997e-05 estimated relative force accuracy = 1.1450975e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.02709233 -13.51613 -14729.862 -13750.933 -16893.555 -0.0023037498 -2806.2093 -0.00042999286 -13.51613 -14729.862 -13750.933 -16893.555 -0.0023037498 -2806.2093 -0.00042999286 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158776 ave 158776 max 158776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158776 Ave neighs/atom = 2205.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046970622 0.03613762 0.021993398) to (15.062166 8.6717549 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021993398) to (15.062166 8.6739158 5.6482015) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1885732e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.025588824 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6718099e-14) triclinic box = (0.046970622 0.036146625 0.021998879) to (15.062166 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) 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) = 0.18272666 estimated absolute RMS force accuracy = 1.6487759e-05 estimated relative force accuracy = 1.1450115e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.029059429 -13.516052 -15618.021 -14687.095 -17881.252 -0.0048000437 -2806.5108 0.010616532 -13.516052 -15618.021 -14687.095 -17881.252 -0.0048000437 -2806.5108 0.010616532 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 269.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158712 ave 158712 max 158712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158712 Ave neighs/atom = 2204.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046982323 0.036146625 0.021998879) to (15.065919 8.6739158 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.021998879) to (15.065919 8.6760767 5.649609) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1888694e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.0255952 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6732232e-14) triclinic box = (0.046982323 0.03615563 0.022004359) to (15.065919 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) 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) = 0.18272411 estimated absolute RMS force accuracy = 1.6486525e-05 estimated relative force accuracy = 1.1449258e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.031034056 -13.515973 -16502.555 -15620.877 -18866.249 -0.0053776739 -2806.4815 0.0070172471 -13.515973 -16502.555 -15620.877 -18866.249 -0.0053776739 -2806.4815 0.0070172471 Loop time of 6.22e-07 on 1 procs for 0 steps with 72 atoms 160.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158644 ave 158644 max 158644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158644 Ave neighs/atom = 2203.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046994025 0.03615563 0.022004359) to (15.069671 8.6760767 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.022004359) to (15.069671 8.6782376 5.6510164) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1891655e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025601577 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.6746366e-14) triclinic box = (0.046994025 0.036164635 0.02200984) to (15.069671 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) 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) = 0.18272155 estimated absolute RMS force accuracy = 1.6485296e-05 estimated relative force accuracy = 1.1448404e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.032996538 -13.515893 -17386.634 -16551.854 -19847.534 -0.011363558 -2806.9994 -0.0001347887 -13.515893 -17386.634 -16551.854 -19847.534 -0.011363558 -2806.9994 -0.0001347887 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158480 ave 158480 max 158480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158480 Ave neighs/atom = 2201.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047005727 0.036164635 0.02200984) to (15.073424 8.6782376 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02200984) to (15.073424 8.6803985 5.6524239) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1894617e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.025607953 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.67605e-14) triclinic box = (0.047005727 0.03617364 0.02201532) to (15.073424 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) 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) = 0.182719 estimated absolute RMS force accuracy = 1.648407e-05 estimated relative force accuracy = 1.1447553e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.03495178 -13.515804 -18265.832 -17479.022 -20827.214 -0.00134941 -2806.6453 0.0090049341 -13.515804 -18265.832 -17479.022 -20827.214 -0.00134941 -2806.6453 0.0090049341 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158328 ave 158328 max 158328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158328 Ave neighs/atom = 2199 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047017428 0.03617364 0.02201532) to (15.077176 8.6803985 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.02201532) to (15.077176 8.6825594 5.6538314) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1897579e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.02561433 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6774633e-14) triclinic box = (0.047017428 0.036182646 0.022020801) to (15.077176 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) 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) = 0.18271644 estimated absolute RMS force accuracy = 1.648285e-05 estimated relative force accuracy = 1.1446706e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.036906301 -13.515713 -19143.926 -18405.705 -21802.102 -0.0021316277 -2807.0942 -0.0049816656 -13.515713 -19143.926 -18405.705 -21802.102 -0.0021316277 -2807.0942 -0.0049816656 Loop time of 1.753e-06 on 1 procs for 0 steps with 72 atoms 399.3% 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 | | 1.753e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158224 ave 158224 max 158224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158224 Ave neighs/atom = 2197.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04702913 0.036182646 0.022020801) to (15.080928 8.6825594 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022020801) to (15.080928 8.6847203 5.6552389) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1900541e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025620706 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.6788767e-14) triclinic box = (0.04702913 0.036191651 0.022026281) to (15.080928 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) 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) = 0.18271389 estimated absolute RMS force accuracy = 1.6481633e-05 estimated relative force accuracy = 1.1445861e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.038859148 -13.515615 -20019.07 -19327.592 -22774.652 -0.0012221928 -2806.8941 -0.00040042219 -13.515615 -20019.07 -19327.592 -22774.652 -0.0012221928 -2806.8941 -0.00040042219 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158080 ave 158080 max 158080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158080 Ave neighs/atom = 2195.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047040832 0.036191651 0.022026281) to (15.084681 8.6847203 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022026281) to (15.084681 8.6868813 5.6566463) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1903503e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025627083 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.68029e-14) triclinic box = (0.047040832 0.036200656 0.022031762) to (15.084681 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) 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) = 0.18271133 estimated absolute RMS force accuracy = 1.6480422e-05 estimated relative force accuracy = 1.1445019e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 141 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0.040802635 -13.515522 -20892.819 -20247.934 -23744.501 0.0060792632 -2807.5219 -0.0099881648 -13.515522 -20892.819 -20247.934 -23744.501 0.0060792632 -2807.5219 -0.0099881648 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157916 ave 157916 max 157916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157916 Ave neighs/atom = 2193.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 280.15506912709361131 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (0.046771693 0.036200656 0.022031762) to (14.998375 8.6868813 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.022031762) to (14.998375 8.6371802 5.6580538) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1906464e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.025633459 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6817034e-14) triclinic box = (0.046771693 0.035993538 0.02190571) to (14.998375 8.6371802 5.6256819) with tilt (1.1838343e-13 0.0254868 -5.6491961e-14) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277021 estimated absolute RMS force accuracy = 1.650936e-05 estimated relative force accuracy = 1.1465116e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 141 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 141 0 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717714 -2805.3458 0.0020482661 -13.516695 -127.79538 1632.1692 -663.90857 -0.0013717714 -2805.3458 0.0020482661 147 0 -13.516714 -148.83994 1428.4098 -618.03583 -0.0006539872 -1957.5888 0.0057225437 -13.516714 -148.83994 1428.4098 -618.03583 -0.0006539872 -1957.5888 0.0057225437 Loop time of 0.104617 on 1 procs for 6 steps with 72 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 = -13.5166953607627 -13.5167136647266 -13.5167136647266 Force two-norm initial, final = 3.4592497 2.4525343 Force max component initial, final = 3.3667431 2.3495514 Final line search alpha, max atom move = 8.3127569e-08 1.953125e-07 Iterations, force evaluations = 6 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097377 | 0.097377 | 0.097377 | 0.0 | 93.08 Bond | 1.6821e-05 | 1.6821e-05 | 1.6821e-05 | 0.0 | 0.02 Kspace | 0.00069933 | 0.00069933 | 0.00069933 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025053 | 0.0025053 | 0.0025053 | 0.0 | 2.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4867e-05 | 1.4867e-05 | 1.4867e-05 | 0.0 | 0.01 Other | | 0.004004 | | | 3.83 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159912 ave 159912 max 159912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159912 Ave neighs/atom = 2221 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) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 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) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.010924462 -13.516714 -148.83994 1428.4096 -618.03583 -0.00065397002 -1957.5888 0.0057225362 -13.516714 -148.83994 1428.4096 -618.03583 -0.00065397002 -1957.5888 0.0057225362 185 0.0014067582 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990524 -2081.8195 0.0081299109 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990524 -2081.8195 0.0081299109 Loop time of 0.22121 on 1 procs for 38 steps with 72 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 = -13.516713664757 -13.5167118434149 -13.5167118070151 Force two-norm initial, final = 0.066304479 0.0093488475 Force max component initial, final = 0.010924462 0.0014067582 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 | 0.21365 | 0.21365 | 0.21365 | 0.0 | 96.58 Bond | 3.2309e-05 | 3.2309e-05 | 3.2309e-05 | 0.0 | 0.01 Kspace | 0.0013582 | 0.0013582 | 0.0013582 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056494 | 0.0056494 | 0.0056494 | 0.0 | 2.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005195 | | | 0.23 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (0.046603636 0.03556026 0.022023314) to (14.923318 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.022023314) to (14.923318 8.5944254 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019132368 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7741138e-09) triclinic box = (0.046603636 0.035382459 0.021913197) to (14.923318 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) 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) = 0.18282145 estimated absolute RMS force accuracy = 1.6536076e-05 estimated relative force accuracy = 1.1483669e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.041869156 -13.515772 18965.369 21720.05 20633.034 0.0025860623 -2080.2392 0.0012552991 -13.515772 18965.369 21720.05 20633.034 0.0025860623 -2080.2392 0.0012552991 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162136 ave 162136 max 162136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162136 Ave neighs/atom = 2251.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046615346 0.035382459 0.021913197) to (14.927067 8.5944254 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021913197) to (14.927067 8.5965848 5.5974364) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1569914e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.019036707 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7652433e-09) triclinic box = (0.046615346 0.035391349 0.021918703) to (14.927067 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) 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) = 0.18281888 estimated absolute RMS force accuracy = 1.6534706e-05 estimated relative force accuracy = 1.1482718e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.039746929 -13.515862 17974.185 20675.426 19530.771 0.0050491917 -2080.5399 -0.0030286114 -13.515862 17974.185 20675.426 19530.771 0.0050491917 -2080.5399 -0.0030286114 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162060 ave 162060 max 162060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162060 Ave neighs/atom = 2250.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046627055 0.035391349 0.021918703) to (14.930817 8.5965848 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021918703) to (14.930817 8.5987442 5.5988428) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1572821e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.01904149 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7656868e-09) triclinic box = (0.046627055 0.035400239 0.021924209) to (14.930817 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) 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) = 0.1828163 estimated absolute RMS force accuracy = 1.6533341e-05 estimated relative force accuracy = 1.148177e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.037640905 -13.515944 16985.658 19633.898 18432.129 -0.0036015931 -2080.7564 -0.0061746754 -13.515944 16985.658 19633.898 18432.129 -0.0036015931 -2080.7564 -0.0061746754 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161956 ave 161956 max 161956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161956 Ave neighs/atom = 2249.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046638765 0.035400239 0.021924209) to (14.934567 8.5987442 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021924209) to (14.934567 8.6009036 5.6002492) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1575728e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019046273 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7661303e-09) triclinic box = (0.046638765 0.035409129 0.021929715) to (14.934567 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) 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) = 0.18281372 estimated absolute RMS force accuracy = 1.6531978e-05 estimated relative force accuracy = 1.1480823e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.035531885 -13.516033 15999.136 18595.379 17336.597 0.0042427446 -2080.4743 -0.012054433 -13.516033 15999.136 18595.379 17336.597 0.0042427446 -2080.4743 -0.012054433 Loop time of 8.82e-07 on 1 procs for 0 steps with 72 atoms 226.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161768 ave 161768 max 161768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161768 Ave neighs/atom = 2246.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046650474 0.035409129 0.021929715) to (14.938316 8.6009036 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021929715) to (14.938316 8.603063 5.6016556) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1578635e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019051056 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7665739e-09) triclinic box = (0.046650474 0.035418019 0.021935221) to (14.938316 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) 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) = 0.18281115 estimated absolute RMS force accuracy = 1.6530619e-05 estimated relative force accuracy = 1.1479879e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.03342926 -13.516111 15017.24 17561.55 16244.137 -0.0011177424 -2080.8024 -0.0092729484 -13.516111 15017.24 17561.55 16244.137 -0.0011177424 -2080.8024 -0.0092729484 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161592 ave 161592 max 161592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161592 Ave neighs/atom = 2244.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046662184 0.035418019 0.021935221) to (14.942066 8.603063 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021935221) to (14.942066 8.6052224 5.603062) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1581542e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019055839 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7670174e-09) triclinic box = (0.046662184 0.035426909 0.021940726) to (14.942066 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) 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) = 0.18280858 estimated absolute RMS force accuracy = 1.6529262e-05 estimated relative force accuracy = 1.1478937e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.03132764 -13.51618 14038.308 16527.462 15155.756 0.0091591102 -2081.1485 0.0030584862 -13.51618 14038.308 16527.462 15155.756 0.0091591102 -2081.1485 0.0030584862 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 322.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161484 ave 161484 max 161484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161484 Ave neighs/atom = 2242.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046673893 0.035426909 0.021940726) to (14.945815 8.6052224 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021940726) to (14.945815 8.6073818 5.6044684) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1584449e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019060622 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7674609e-09) triclinic box = (0.046673893 0.035435799 0.021946232) to (14.945815 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) 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) = 0.182806 estimated absolute RMS force accuracy = 1.652791e-05 estimated relative force accuracy = 1.1477998e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.029240681 -13.516251 13061.613 15497.594 14069.875 -0.0033984647 -2081.5606 0.0088831606 -13.516251 13061.613 15497.594 14069.875 -0.0033984647 -2081.5606 0.0088831606 Loop time of 5.71e-07 on 1 procs for 0 steps with 72 atoms 175.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161396 ave 161396 max 161396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161396 Ave neighs/atom = 2241.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046685603 0.035435799 0.021946232) to (14.949565 8.6073818 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021946232) to (14.949565 8.6095412 5.6058748) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1587356e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019065405 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.7679045e-09) triclinic box = (0.046685603 0.035444689 0.021951738) to (14.949565 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) 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) = 0.18280343 estimated absolute RMS force accuracy = 1.652656e-05 estimated relative force accuracy = 1.1477061e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.027149705 -13.516316 12087.593 14472.717 12987.481 0.0086892765 -2081.6221 0.0021975208 -13.516316 12087.593 14472.717 12987.481 0.0086892765 -2081.6221 0.0021975208 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161252 ave 161252 max 161252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161252 Ave neighs/atom = 2239.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046697312 0.035444689 0.021951738) to (14.953314 8.6095412 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021951738) to (14.953314 8.6117006 5.6072812) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.1590263e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019070188 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.768348e-09) triclinic box = (0.046697312 0.035453579 0.021957244) to (14.953314 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) 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) = 0.18280086 estimated absolute RMS force accuracy = 1.6525214e-05 estimated relative force accuracy = 1.1476126e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.025065684 -13.516375 11117.311 13450.452 11908.911 0.0026269697 -2081.3328 0.0050375773 -13.516375 11117.311 13450.452 11908.911 0.0026269697 -2081.3328 0.0050375773 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161164 ave 161164 max 161164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161164 Ave neighs/atom = 2238.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046709022 0.035453579 0.021957244) to (14.957064 8.6117006 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.021957244) to (14.957064 8.61386 5.6086876) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.159317e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019074971 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.7687915e-09) triclinic box = (0.046709022 0.035462469 0.02196275) to (14.957064 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) 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) = 0.18279829 estimated absolute RMS force accuracy = 1.6523871e-05 estimated relative force accuracy = 1.1475194e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.022989675 -13.516424 10150.61 12429.983 10833.705 0.0032153777 -2082.2944 -0.0024181411 -13.516424 10150.61 12429.983 10833.705 0.0032153777 -2082.2944 -0.0024181411 Loop time of 6.72e-07 on 1 procs for 0 steps with 72 atoms 148.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161084 ave 161084 max 161084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161084 Ave neighs/atom = 2237.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046720731 0.035462469 0.02196275) to (14.960814 8.61386 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.02196275) to (14.960814 8.6160194 5.610094) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1596077e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019079754 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.769235e-09) triclinic box = (0.046720731 0.035471359 0.021968256) to (14.960814 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) 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) = 0.18279571 estimated absolute RMS force accuracy = 1.6522532e-05 estimated relative force accuracy = 1.1474264e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.020915203 -13.516483 9184.4046 11412.265 9760.4857 0.0079021196 -2081.9736 0.0022377351 -13.516483 9184.4046 11412.265 9760.4857 0.0079021196 -2081.9736 0.0022377351 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161000 ave 161000 max 161000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161000 Ave neighs/atom = 2236.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04673244 0.035471359 0.021968256) to (14.964563 8.6160194 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021968256) to (14.964563 8.6181788 5.6115004) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1598984e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019084538 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7696786e-09) triclinic box = (0.04673244 0.035480249 0.021973761) to (14.964563 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) 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) = 0.18279314 estimated absolute RMS force accuracy = 1.6521196e-05 estimated relative force accuracy = 1.1473336e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.018846959 -13.516522 8224.2392 10401.647 8692.9895 0.009971793 -2081.9968 -0.0025062787 -13.516522 8224.2392 10401.647 8692.9895 0.009971793 -2081.9968 -0.0025062787 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160912 ave 160912 max 160912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160912 Ave neighs/atom = 2234.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04674415 0.035480249 0.021973761) to (14.968313 8.6181788 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021973761) to (14.968313 8.6203383 5.6129067) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1601891e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019089321 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7701221e-09) triclinic box = (0.04674415 0.035489139 0.021979267) to (14.968313 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) 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) = 0.18279057 estimated absolute RMS force accuracy = 1.6519864e-05 estimated relative force accuracy = 1.1472411e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.016786619 -13.516561 7266.0693 9391.1192 7626.9643 -0.0096685368 -2082.0388 -0.010679939 -13.516561 7266.0693 9391.1192 7626.9643 -0.0096685368 -2082.0388 -0.010679939 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160844 ave 160844 max 160844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160844 Ave neighs/atom = 2233.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046755859 0.035489139 0.021979267) to (14.972062 8.6203383 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021979267) to (14.972062 8.6224977 5.6143131) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1604798e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019094104 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7705656e-09) triclinic box = (0.046755859 0.03549803 0.021984773) to (14.972062 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) 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) = 0.182788 estimated absolute RMS force accuracy = 1.6518535e-05 estimated relative force accuracy = 1.1471488e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.014724266 -13.516596 6309.067 8384.2136 6564.4304 0.011772891 -2082.2069 -0.0059586464 -13.516596 6309.067 8384.2136 6564.4304 0.011772891 -2082.2069 -0.0059586464 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160760 ave 160760 max 160760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160760 Ave neighs/atom = 2232.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046767569 0.03549803 0.021984773) to (14.975812 8.6224977 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021984773) to (14.975812 8.6246571 5.6157195) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1607705e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.019098887 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7710091e-09) triclinic box = (0.046767569 0.03550692 0.021990279) to (14.975812 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) 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) = 0.18278544 estimated absolute RMS force accuracy = 1.651721e-05 estimated relative force accuracy = 1.1470568e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.012676867 -13.516628 5356.9773 7379.7201 5506.4032 0.014574169 -2082.0682 0.0094868615 -13.516628 5356.9773 7379.7201 5506.4032 0.014574169 -2082.0682 0.0094868615 Loop time of 6.62e-07 on 1 procs for 0 steps with 72 atoms 151.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160544 ave 160544 max 160544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160544 Ave neighs/atom = 2229.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046779278 0.03550692 0.021990279) to (14.979561 8.6246571 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021990279) to (14.979561 8.6268165 5.6171259) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1610612e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.01910367 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7714527e-09) triclinic box = (0.046779278 0.03551581 0.021995785) to (14.979561 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) 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) = 0.18278287 estimated absolute RMS force accuracy = 1.6515888e-05 estimated relative force accuracy = 1.146965e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.010629677 -13.516655 4407.264 6379.1499 4448.92 0.01174114 -2082.023 0.0027452208 -13.516655 4407.264 6379.1499 4448.92 0.01174114 -2082.023 0.0027452208 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160448 ave 160448 max 160448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160448 Ave neighs/atom = 2228.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046790988 0.03551581 0.021995785) to (14.983311 8.6268165 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.021995785) to (14.983311 8.6289759 5.6185323) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1613519e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019108453 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7718962e-09) triclinic box = (0.046790988 0.0355247 0.022001291) to (14.983311 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827803 estimated absolute RMS force accuracy = 1.651457e-05 estimated relative force accuracy = 1.1468734e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 185 0.0085823532 -13.516672 3461.0757 5380.8322 3396.9047 0.0076109558 -2082.0338 -0.0012091105 -13.516672 3461.0757 5380.8322 3396.9047 0.0076109558 -2082.0338 -0.0012091105 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160372 ave 160372 max 160372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160372 Ave neighs/atom = 2227.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046802697 0.0355247 0.022001291) to (14.987061 8.6289759 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022001291) to (14.987061 8.6311353 5.6199387) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1616426e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019113236 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7723397e-09) triclinic box = (0.046802697 0.03553359 0.022006796) to (14.987061 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277773 estimated absolute RMS force accuracy = 1.6513256e-05 estimated relative force accuracy = 1.1467821e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0065462059 -13.516692 2515.816 4385.0015 2346.9099 -0.017568886 -2082.1772 0.0011280934 -13.516692 2515.816 4385.0015 2346.9099 -0.017568886 -2082.1772 0.0011280934 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160272 ave 160272 max 160272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160272 Ave neighs/atom = 2226 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046814407 0.03553359 0.022006796) to (14.99081 8.6311353 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022006796) to (14.99081 8.6332947 5.6213451) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.1619333e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019118019 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7727833e-09) triclinic box = (0.046814407 0.03554248 0.022012302) to (14.99081 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277517 estimated absolute RMS force accuracy = 1.6511945e-05 estimated relative force accuracy = 1.1466911e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.004515671 -13.516703 1575.4372 3393.724 1301.2878 0.0080529992 -2081.7313 -0.0071482249 -13.516703 1575.4372 3393.724 1301.2878 0.0080529992 -2081.7313 -0.0071482249 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160104 ave 160104 max 160104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160104 Ave neighs/atom = 2223.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046826116 0.03554248 0.022012302) to (14.99456 8.6332947 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022012302) to (14.99456 8.6354541 5.6227515) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.162224e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019122802 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7732268e-09) triclinic box = (0.046826116 0.03555137 0.022017808) to (14.99456 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827726 estimated absolute RMS force accuracy = 1.6510637e-05 estimated relative force accuracy = 1.1466003e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.002485042 -13.516709 637.81627 2405.6332 258.18704 -0.010091646 -2081.6062 -0.0031972205 -13.516709 637.81627 2405.6332 258.18704 -0.010091646 -2081.6062 -0.0031972205 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15288 ave 15288 max 15288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159968 ave 159968 max 159968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159968 Ave neighs/atom = 2221.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046837826 0.03555137 0.022017808) to (14.998309 8.6354541 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022017808) to (14.998309 8.6376135 5.6241579) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1625147e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019127585 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7736703e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0014067583 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990499 -2081.8195 0.0081299203 -13.516712 -297.87735 1418.8367 -782.41623 0.0044990499 -2081.8195 0.0081299203 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046849535 0.03556026 0.022023314) to (15.002059 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.022023314) to (15.002059 8.6397729 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019132368 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7741138e-09) triclinic box = (0.046849535 0.03556915 0.02202882) to (15.002059 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276747 estimated absolute RMS force accuracy = 1.6508034e-05 estimated relative force accuracy = 1.1464195e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0015598387 -13.51671 -1230.8416 436.33425 -1818.6915 0.005411189 -2082.147 0.0040889975 -13.51671 -1230.8416 436.33425 -1818.6915 0.005411189 -2082.147 0.0040889975 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 112.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14808 ave 14808 max 14808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159840 ave 159840 max 159840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159840 Ave neighs/atom = 2220 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046861244 0.03556915 0.02202882) to (15.005808 8.6397729 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.02202882) to (15.005808 8.6419323 5.6269707) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1630961e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019137152 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7745574e-09) triclinic box = (0.046861244 0.03557804 0.022034326) to (15.005808 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276491 estimated absolute RMS force accuracy = 1.6506738e-05 estimated relative force accuracy = 1.1463295e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.003573408 -13.516703 -2160.6913 -542.41712 -2852.0711 0.010321532 -2082.3249 -0.0035574644 -13.516703 -2160.6913 -542.41712 -2852.0711 0.010321532 -2082.3249 -0.0035574644 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159724 ave 159724 max 159724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159724 Ave neighs/atom = 2218.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046872954 0.03557804 0.022034326) to (15.009558 8.6419323 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022034326) to (15.009558 8.6440917 5.6283771) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1633868e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019141935 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7750009e-09) triclinic box = (0.046872954 0.03558693 0.022039831) to (15.009558 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276235 estimated absolute RMS force accuracy = 1.6505446e-05 estimated relative force accuracy = 1.1462398e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0055784422 -13.516697 -3088.2508 -1520.12 -3883.2096 0.0028745522 -2081.9141 0.0083546741 -13.516697 -3088.2508 -1520.12 -3883.2096 0.0028745522 -2081.9141 0.0083546741 Loop time of 9.82e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159664 ave 159664 max 159664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159664 Ave neighs/atom = 2217.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046884663 0.03558693 0.022039831) to (15.013308 8.6440917 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022039831) to (15.013308 8.6462511 5.6297834) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1636775e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019146718 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.7754444e-09) triclinic box = (0.046884663 0.03559582 0.022045337) to (15.013308 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275978 estimated absolute RMS force accuracy = 1.6504157e-05 estimated relative force accuracy = 1.1461503e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.007586038 -13.51668 -4011.939 -2494.3292 -4910.8772 0.00066969811 -2082.327 0.001428336 -13.51668 -4011.939 -2494.3292 -4910.8772 0.00066969811 -2082.327 0.001428336 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 146.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046896373 0.03559582 0.022045337) to (15.017057 8.6462511 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022045337) to (15.017057 8.6484105 5.6311898) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1639682e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019151501 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.775888e-09) triclinic box = (0.046896373 0.03560471 0.022050843) to (15.017057 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275722 estimated absolute RMS force accuracy = 1.6502873e-05 estimated relative force accuracy = 1.1460611e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.0095847155 -13.516658 -4933.6043 -3465.258 -5934.2478 0.0050386694 -2082.3113 -0.0053314404 -13.516658 -4933.6043 -3465.258 -5934.2478 0.0050386694 -2082.3113 -0.0053314404 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 atoms 344.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159528 ave 159528 max 159528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159528 Ave neighs/atom = 2215.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046908082 0.03560471 0.022050843) to (15.020807 8.6484105 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022050843) to (15.020807 8.6505699 5.6325962) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1642589e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019156284 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.7763315e-09) triclinic box = (0.046908082 0.0356136 0.022056349) to (15.020807 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275466 estimated absolute RMS force accuracy = 1.6501592e-05 estimated relative force accuracy = 1.1459721e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.011578525 -13.51663 -5850.5785 -4431.5242 -6955.0527 -0.002511051 -2082.6079 -0.0068717305 -13.51663 -5850.5785 -4431.5242 -6955.0527 -0.002511051 -2082.6079 -0.0068717305 Loop time of 9.62e-07 on 1 procs for 0 steps with 72 atoms 104.0% 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 | | 9.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159440 ave 159440 max 159440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159440 Ave neighs/atom = 2214.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046919792 0.0356136 0.022056349) to (15.024556 8.6505699 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022056349) to (15.024556 8.6527293 5.6340026) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1645496e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.019161067 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.776775e-09) triclinic box = (0.046919792 0.03562249 0.022061855) to (15.024556 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827521 estimated absolute RMS force accuracy = 1.6500315e-05 estimated relative force accuracy = 1.1458835e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.013569665 -13.516609 -6766.1165 -5397.6327 -7973.4841 -0.00061754941 -2082.1968 0.0056038444 -13.516609 -6766.1165 -5397.6327 -7973.4841 -0.00061754941 -2082.1968 0.0056038444 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159352 ave 159352 max 159352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159352 Ave neighs/atom = 2213.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046931501 0.03562249 0.022061855) to (15.028306 8.6527293 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022061855) to (15.028306 8.6548887 5.635409) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.1648403e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.01916585 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7772185e-09) triclinic box = (0.046931501 0.03563138 0.022067361) to (15.028306 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274954 estimated absolute RMS force accuracy = 1.6499042e-05 estimated relative force accuracy = 1.1457951e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.015552493 -13.516564 -7678.1204 -6358.7892 -8987.0088 0.0078725557 -2082.7528 0.0020322635 -13.516564 -7678.1204 -6358.7892 -8987.0088 0.0078725557 -2082.7528 0.0020322635 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159312 ave 159312 max 159312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159312 Ave neighs/atom = 2212.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046943211 0.03563138 0.022067361) to (15.032056 8.6548887 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022067361) to (15.032056 8.6570481 5.6368154) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.165131e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019170633 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7776621e-09) triclinic box = (0.046943211 0.035640271 0.022072866) to (15.032056 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274698 estimated absolute RMS force accuracy = 1.6497773e-05 estimated relative force accuracy = 1.1457069e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.017534654 -13.516527 -8588.5138 -7316.9456 -9999.1178 -0.016940641 -2082.2562 0.013612692 -13.516527 -8588.5138 -7316.9456 -9999.1178 -0.016940641 -2082.2562 0.013612692 Loop time of 1.142e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159272 ave 159272 max 159272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159272 Ave neighs/atom = 2212.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04695492 0.035640271 0.022072866) to (15.035805 8.6570481 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022072866) to (15.035805 8.6592075 5.6382218) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1654217e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019175416 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7781056e-09) triclinic box = (0.04695492 0.035649161 0.022078372) to (15.035805 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274442 estimated absolute RMS force accuracy = 1.6496508e-05 estimated relative force accuracy = 1.1456191e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.019506759 -13.516493 -9496.221 -8275.281 -11008.661 -0.00097845897 -2082.06 -0.0087385277 -13.516493 -9496.221 -8275.281 -11008.661 -0.00097845897 -2082.06 -0.0087385277 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159176 ave 159176 max 159176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159176 Ave neighs/atom = 2210.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04696663 0.035649161 0.022078372) to (15.039555 8.6592075 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022078372) to (15.039555 8.6613669 5.6396282) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1657124e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019180199 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7785491e-09) triclinic box = (0.04696663 0.035658051 0.022083878) to (15.039555 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274186 estimated absolute RMS force accuracy = 1.6495248e-05 estimated relative force accuracy = 1.1455315e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.021474225 -13.516438 -10399.257 -9226.7495 -12012.656 -0.00027174472 -2082.0644 -0.0025498337 -13.516438 -10399.257 -9226.7495 -12012.656 -0.00027174472 -2082.0644 -0.0025498337 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159136 ave 159136 max 159136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159136 Ave neighs/atom = 2210.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046978339 0.035658051 0.022083878) to (15.043304 8.6613669 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022083878) to (15.043304 8.6635263 5.6410346) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1660031e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019184982 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7789927e-09) triclinic box = (0.046978339 0.035666941 0.022089384) to (15.043304 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827393 estimated absolute RMS force accuracy = 1.6493991e-05 estimated relative force accuracy = 1.1454443e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.023446453 -13.516386 -11301.002 -10176.838 -13015.259 -0.00077910034 -2082.1479 2.6973613e-05 -13.516386 -11301.002 -10176.838 -13015.259 -0.00077910034 -2082.1479 2.6973613e-05 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159056 ave 159056 max 159056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159056 Ave neighs/atom = 2209.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.046990048 0.035666941 0.022089384) to (15.047054 8.6635263 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.022089384) to (15.047054 8.6656857 5.642441) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1662938e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019189766 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7794362e-09) triclinic box = (0.046990048 0.035675831 0.02209489) to (15.047054 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273675 estimated absolute RMS force accuracy = 1.6492738e-05 estimated relative force accuracy = 1.1453573e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.025407372 -13.516334 -12200.815 -11125.319 -14015.007 0.0096410841 -2082.269 0.0091040242 -13.516334 -12200.815 -11125.319 -14015.007 0.0096410841 -2082.269 0.0091040242 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158968 ave 158968 max 158968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158968 Ave neighs/atom = 2207.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047001758 0.035675831 0.02209489) to (15.050803 8.6656857 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.02209489) to (15.050803 8.6678451 5.6438474) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1665845e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019194549 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7798797e-09) triclinic box = (0.047001758 0.035684721 0.022100395) to (15.050803 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273419 estimated absolute RMS force accuracy = 1.649149e-05 estimated relative force accuracy = 1.1452706e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.027359463 -13.516271 -13094.118 -12069.196 -15011.115 0.0063616639 -2081.7858 0.0045743714 -13.516271 -13094.118 -12069.196 -15011.115 0.0063616639 -2081.7858 0.0045743714 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158904 ave 158904 max 158904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158904 Ave neighs/atom = 2207 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047013467 0.035684721 0.022100395) to (15.054553 8.6678451 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022100395) to (15.054553 8.6700045 5.6452537) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1668752e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019199332 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7803232e-09) triclinic box = (0.047013467 0.035693611 0.022105901) to (15.054553 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273163 estimated absolute RMS force accuracy = 1.6490245e-05 estimated relative force accuracy = 1.1451842e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.029308701 -13.516204 -13987.601 -13010.45 -16003.465 0.0011790601 -2081.8201 -0.0035359181 -13.516204 -13987.601 -13010.45 -16003.465 0.0011790601 -2081.8201 -0.0035359181 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158864 ave 158864 max 158864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158864 Ave neighs/atom = 2206.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047025177 0.035693611 0.022105901) to (15.058303 8.6700045 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022105901) to (15.058303 8.6721639 5.6466601) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1671659e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019204115 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7807668e-09) triclinic box = (0.047025177 0.035702501 0.022111407) to (15.058303 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272908 estimated absolute RMS force accuracy = 1.6489005e-05 estimated relative force accuracy = 1.145098e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.031261873 -13.516134 -14879.003 -13948.873 -16993.147 -0.0072226582 -2082.1382 0.0004904996 -13.516134 -14879.003 -13948.873 -16993.147 -0.0072226582 -2082.1382 0.0004904996 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158784 ave 158784 max 158784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158784 Ave neighs/atom = 2205.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047036886 0.035702501 0.022111407) to (15.062052 8.6721639 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022111407) to (15.062052 8.6743233 5.6480665) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1674566e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019208898 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7812103e-09) triclinic box = (0.047036886 0.035711391 0.022116913) to (15.062052 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272652 estimated absolute RMS force accuracy = 1.6487769e-05 estimated relative force accuracy = 1.1450122e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.033206324 -13.516061 -15766.793 -14885.687 -17980.685 -0.0070511683 -2082.7377 -0.0058386137 -13.516061 -15766.793 -14885.687 -17980.685 -0.0070511683 -2082.7377 -0.0058386137 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158684 ave 158684 max 158684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158684 Ave neighs/atom = 2203.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047048596 0.035711391 0.022116913) to (15.065802 8.6743233 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022116913) to (15.065802 8.6764827 5.6494729) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.1677473e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019213681 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7816538e-09) triclinic box = (0.047048596 0.035720281 0.022122419) to (15.065802 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272397 estimated absolute RMS force accuracy = 1.6486538e-05 estimated relative force accuracy = 1.1449267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.035134251 -13.515983 -16649.235 -15817.138 -18964.278 0.0026145546 -2081.572 -0.011222132 -13.515983 -16649.235 -15817.138 -18964.278 0.0026145546 -2081.572 -0.011222132 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 388.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158596 ave 158596 max 158596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158596 Ave neighs/atom = 2202.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047060305 0.035720281 0.022122419) to (15.069551 8.6764827 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022122419) to (15.069551 8.6786421 5.6508793) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.168038e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019218464 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7820974e-09) triclinic box = (0.047060305 0.035729171 0.022127925) to (15.069551 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272142 estimated absolute RMS force accuracy = 1.6485311e-05 estimated relative force accuracy = 1.1448415e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.037072663 -13.515896 -17531.592 -16747.32 -19944.776 0.0030797974 -2082.2062 0.0020544311 -13.515896 -17531.592 -16747.32 -19944.776 0.0030797974 -2082.2062 0.0020544311 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 277.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158508 ave 158508 max 158508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158508 Ave neighs/atom = 2201.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047072015 0.035729171 0.022127925) to (15.073301 8.6786421 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.022127925) to (15.073301 8.6808015 5.6522857) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1683287e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.019223247 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7825409e-09) triclinic box = (0.047072015 0.035738061 0.02213343) to (15.073301 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271886 estimated absolute RMS force accuracy = 1.6484088e-05 estimated relative force accuracy = 1.1447565e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 185 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0.039006891 -13.515808 -18411.456 -17675.13 -20922.958 0.013885779 -2082.7178 0.0025992358 -13.515808 -18411.456 -17675.13 -20922.958 0.013885779 -2082.7178 0.0025992358 Loop time of 1.273e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158372 ave 158372 max 158372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158372 Ave neighs/atom = 2199.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 112.84770524527745295 found at scale 1 at step number 0 Changing box ... triclinic box = (0.046837826 0.035738061 0.02213343) to (14.998309 8.6808015 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.02213343) to (14.998309 8.6376135 5.6536921) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1686194e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.01922803 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7829844e-09) triclinic box = (0.046837826 0.03556026 0.022023314) to (14.998309 8.6376135 5.6255643) with tilt (-1.1628054e-08 0.019132368 1.7741138e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277004 estimated absolute RMS force accuracy = 1.6509334e-05 estimated relative force accuracy = 1.1465098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 185 Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 185 0 -13.516712 -297.87735 1418.8367 -782.41623 0.004499059 -2081.8195 0.0081299278 -13.516712 -297.87735 1418.8367 -782.41623 0.004499059 -2081.8195 0.0081299278 193 0 -13.516733 -260.20095 995.61093 -563.14373 0.0016067904 -687.29828 0.0038330903 -13.516733 -260.20095 995.61093 -563.14373 0.0016067904 -687.29828 0.0038330903 Loop time of 0.0982341 on 1 procs for 8 steps with 72 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 = -13.516711807015 -13.5167334065466 -13.5167334065466 Force two-norm initial, final = 2.6063738 0.97947535 Force max component initial, final = 2.4988196 0.82524097 Final line search alpha, max atom move = 4.7334659e-07 3.90625e-07 Iterations, force evaluations = 8 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.091568 | 0.091568 | 0.091568 | 0.0 | 93.21 Bond | 1.8195e-05 | 1.8195e-05 | 1.8195e-05 | 0.0 | 0.02 Kspace | 0.00070231 | 0.00070231 | 0.00070231 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023906 | 0.0023906 | 0.0023906 | 0.0 | 2.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.8373e-05 | 1.8373e-05 | 1.8373e-05 | 0.0 | 0.02 Other | | 0.003537 | | | 3.60 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159920 ave 159920 max 159920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159920 Ave neighs/atom = 2221.1111 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) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 193 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) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 193 0.012800002 -13.516733 -260.52623 995.37433 -563.26008 0.0016026146 -687.45248 0.0038279828 -13.516733 -260.52623 995.37433 -563.26008 0.0016026146 -687.45248 0.0038279828 231 0.0020230982 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463258 -894.29705 0.0015815246 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463258 -894.29705 0.0015815246 Loop time of 0.222991 on 1 procs for 38 steps with 72 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167334065717 -13.5167328482163 -13.5167322752068 Force two-norm initial, final = 0.088819681 0.0093493184 Force max component initial, final = 0.012800002 0.0020230982 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 | 0.21509 | 0.21509 | 0.21509 | 0.0 | 96.46 Bond | 3.8469e-05 | 3.8469e-05 | 3.8469e-05 | 0.0 | 0.02 Kspace | 0.0015581 | 0.0015581 | 0.0015581 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057043 | 0.0057043 | 0.0057043 | 0.0 | 2.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006012 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (0.047006141 0.034550534 0.022390582) to (14.922915 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022390582) to (14.922915 8.5954301 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.5518522e-09) triclinic box = (0.047006141 0.034377782 0.022278629) to (14.922915 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282128 estimated absolute RMS force accuracy = 1.6536106e-05 estimated relative force accuracy = 1.148369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.040921311 -13.515798 18978.506 21415.479 20665.413 -0.011505907 -896.33654 -0.0036677888 -13.515798 18978.506 21415.479 20665.413 -0.011505907 -896.33654 -0.0036677888 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 atoms 328.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162144 ave 162144 max 162144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162144 Ave neighs/atom = 2252 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047017951 0.034377782 0.022278629) to (14.926665 8.5954301 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022278629) to (14.926665 8.5975897 5.597071) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5000728e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086230067 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.544093e-09) triclinic box = (0.047017951 0.034386419 0.022284226) to (14.926665 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281871 estimated absolute RMS force accuracy = 1.6534738e-05 estimated relative force accuracy = 1.148274e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.03884299 -13.515887 17987.826 20371.571 19563.58 -0.0055976875 -896.55007 -0.0036244217 -13.515887 17987.826 20371.571 19563.58 -0.0055976875 -896.55007 -0.0036244217 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161948 ave 161948 max 161948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161948 Ave neighs/atom = 2249.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047029762 0.034386419 0.022284226) to (14.930414 8.5975897 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022284226) to (14.930414 8.5997494 5.5984773) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5019572e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086251733 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5444809e-09) triclinic box = (0.047029762 0.034395057 0.022289824) to (14.930414 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281613 estimated absolute RMS force accuracy = 1.6533374e-05 estimated relative force accuracy = 1.1481793e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.036754014 -13.515975 16999.765 19330.122 18465.756 0.0014300776 -896.98671 0.00710977 -13.515975 16999.765 19330.122 18465.756 0.0014300776 -896.98671 0.00710977 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047041573 0.034395057 0.022289824) to (14.934164 8.5997494 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022289824) to (14.934164 8.6019091 5.5998836) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5038417e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086273399 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5448689e-09) triclinic box = (0.047041573 0.034403694 0.022295422) to (14.934164 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281356 estimated absolute RMS force accuracy = 1.6532014e-05 estimated relative force accuracy = 1.1480848e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.034669502 -13.516058 16013.323 18291.672 17369.586 -0.0054473878 -896.47388 -0.0067227949 -13.516058 16013.323 18291.672 17369.586 -0.0054473878 -896.47388 -0.0067227949 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161760 ave 161760 max 161760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161760 Ave neighs/atom = 2246.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047053383 0.034403694 0.022295422) to (14.937913 8.6019091 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022295422) to (14.937913 8.6040687 5.6012899) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5057261e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.0086295065 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5452569e-09) triclinic box = (0.047053383 0.034412332 0.022301019) to (14.937913 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281098 estimated absolute RMS force accuracy = 1.6530656e-05 estimated relative force accuracy = 1.1479905e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.032597063 -13.516136 15031.963 17256.25 16279.2 -0.0058680048 -896.20223 -0.0029717784 -13.516136 15031.963 17256.25 16279.2 -0.0058680048 -896.20223 -0.0029717784 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161644 ave 161644 max 161644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161644 Ave neighs/atom = 2245.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047065194 0.034412332 0.022301019) to (14.941663 8.6040687 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022301019) to (14.941663 8.6062284 5.6026962) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.5076106e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.008631673 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5456448e-09) triclinic box = (0.047065194 0.03442097 0.022306617) to (14.941663 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280841 estimated absolute RMS force accuracy = 1.6529302e-05 estimated relative force accuracy = 1.1478965e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.030534514 -13.516207 14053.989 16223.924 15190.494 -0.009046789 -896.58449 -0.011016345 -13.516207 14053.989 16223.924 15190.494 -0.009046789 -896.58449 -0.011016345 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 285.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047077004 0.03442097 0.022306617) to (14.945412 8.6062284 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022306617) to (14.945412 8.608388 5.6041025) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.509495e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086338396 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5460328e-09) triclinic box = (0.047077004 0.034429607 0.022312215) to (14.945412 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280583 estimated absolute RMS force accuracy = 1.6527952e-05 estimated relative force accuracy = 1.1478027e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.028463716 -13.516278 13076.605 15194.136 14105.408 0.012856628 -897.24944 -0.0037710662 -13.516278 13076.605 15194.136 14105.408 0.012856628 -897.24944 -0.0037710662 Loop time of 7.62e-07 on 1 procs for 0 steps with 72 atoms 393.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047088815 0.034429607 0.022312215) to (14.949162 8.608388 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022312215) to (14.949162 8.6105477 5.6055088) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5113794e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086360062 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5464207e-09) triclinic box = (0.047088815 0.034438245 0.022317812) to (14.949162 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280326 estimated absolute RMS force accuracy = 1.6526604e-05 estimated relative force accuracy = 1.1477091e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.026399835 -13.516341 12102.722 14168.7 13023.261 0.0033265854 -896.33111 0.00085414305 -13.516341 12102.722 14168.7 13023.261 0.0033265854 -896.33111 0.00085414305 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161180 ave 161180 max 161180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161180 Ave neighs/atom = 2238.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047100626 0.034438245 0.022317812) to (14.952911 8.6105477 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.022317812) to (14.952911 8.6127073 5.6069151) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5132639e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086381728 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5468087e-09) triclinic box = (0.047100626 0.034446883 0.02232341) to (14.952911 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280069 estimated absolute RMS force accuracy = 1.652526e-05 estimated relative force accuracy = 1.1476158e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.024348873 -13.516399 11132.89 13146.626 11945.135 -0.0058392122 -896.105 -0.0049524551 -13.516399 11132.89 13146.626 11945.135 -0.0058392122 -896.105 -0.0049524551 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161156 ave 161156 max 161156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161156 Ave neighs/atom = 2238.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047112436 0.034446883 0.02232341) to (14.956661 8.6127073 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.02232341) to (14.956661 8.614867 5.6083214) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5151483e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.0086403394 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5471967e-09) triclinic box = (0.047112436 0.03445552 0.022329008) to (14.956661 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279812 estimated absolute RMS force accuracy = 1.652392e-05 estimated relative force accuracy = 1.1475227e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.022300725 -13.516451 10166.565 12125.875 10869.471 -0.0048205096 -896.49389 -0.01275331 -13.516451 10166.565 12125.875 10869.471 -0.0048205096 -896.49389 -0.01275331 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161116 ave 161116 max 161116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161116 Ave neighs/atom = 2237.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047124247 0.03445552 0.022329008) to (14.96041 8.614867 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022329008) to (14.96041 8.6170266 5.6097277) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5170328e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.008642506 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5475846e-09) triclinic box = (0.047124247 0.034464158 0.022334605) to (14.96041 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279554 estimated absolute RMS force accuracy = 1.6522583e-05 estimated relative force accuracy = 1.1474299e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.020248331 -13.516506 9201.114 11110.95 9797.4955 -0.0035655253 -896.2682 -0.0048895724 -13.516506 9201.114 11110.95 9797.4955 -0.0035655253 -896.2682 -0.0048895724 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161000 ave 161000 max 161000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161000 Ave neighs/atom = 2236.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047136057 0.034464158 0.022334605) to (14.96416 8.6170266 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022334605) to (14.96416 8.6191863 5.611134) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5189172e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086446726 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5479726e-09) triclinic box = (0.047136057 0.034472795 0.022340203) to (14.96416 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279297 estimated absolute RMS force accuracy = 1.6521249e-05 estimated relative force accuracy = 1.1473372e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.018208909 -13.516544 8241.0497 10099.439 8728.5622 -0.0030343506 -896.32768 0.011468116 -13.516544 8241.0497 10099.439 8728.5622 -0.0030343506 -896.32768 0.011468116 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160876 ave 160876 max 160876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160876 Ave neighs/atom = 2234.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047147868 0.034472795 0.022340203) to (14.967909 8.6191863 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022340203) to (14.967909 8.621346 5.6125403) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5208016e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086468391 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5483606e-09) triclinic box = (0.047147868 0.034481433 0.022345801) to (14.967909 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827904 estimated absolute RMS force accuracy = 1.6519919e-05 estimated relative force accuracy = 1.1472449e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.016178862 -13.516584 7282.5764 9088.2174 7663.7181 0.0047928564 -896.34429 -0.013502132 -13.516584 7282.5764 9088.2174 7663.7181 0.0047928564 -896.34429 -0.013502132 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160804 ave 160804 max 160804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160804 Ave neighs/atom = 2233.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047159678 0.034481433 0.022345801) to (14.971658 8.621346 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022345801) to (14.971658 8.6235056 5.6139466) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5226861e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086490057 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5487485e-09) triclinic box = (0.047159678 0.034490071 0.022351398) to (14.971658 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278784 estimated absolute RMS force accuracy = 1.6518592e-05 estimated relative force accuracy = 1.1471528e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.014146815 -13.516622 6326.3225 8081.6596 6600.6947 0.0028869482 -896.36408 0.0073485067 -13.516622 6326.3225 8081.6596 6600.6947 0.0028869482 -896.36408 0.0073485067 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160688 ave 160688 max 160688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160688 Ave neighs/atom = 2231.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047171489 0.034490071 0.022351398) to (14.975408 8.6235056 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022351398) to (14.975408 8.6256653 5.6153529) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.5245705e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086511723 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5491365e-09) triclinic box = (0.047171489 0.034498708 0.022356996) to (14.975408 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278527 estimated absolute RMS force accuracy = 1.6517269e-05 estimated relative force accuracy = 1.1470609e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.012121087 -13.516648 5374.1168 7077.4224 5542.1257 -0.014071862 -895.87076 -0.0018299816 -13.516648 5374.1168 7077.4224 5542.1257 -0.014071862 -895.87076 -0.0018299816 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160576 ave 160576 max 160576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160576 Ave neighs/atom = 2230.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.0471833 0.034498708 0.022356996) to (14.979157 8.6256653 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022356996) to (14.979157 8.6278249 5.6167592) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.526455e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086533389 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5495244e-09) triclinic box = (0.0471833 0.034507346 0.022362593) to (14.979157 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827827 estimated absolute RMS force accuracy = 1.651595e-05 estimated relative force accuracy = 1.1469692e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.010099418 -13.516675 4424.5899 6076.2622 4485.9377 -0.0024074973 -895.82979 0.0023621538 -13.516675 4424.5899 6076.2622 4485.9377 -0.0024074973 -895.82979 0.0023621538 Loop time of 1.813e-06 on 1 procs for 0 steps with 72 atoms 606.7% 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 | | 1.813e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160496 ave 160496 max 160496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160496 Ave neighs/atom = 2229.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04719511 0.034507346 0.022362593) to (14.982907 8.6278249 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022362593) to (14.982907 8.6299846 5.6181655) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5283394e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086555055 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5499124e-09) triclinic box = (0.04719511 0.034515984 0.022368191) to (14.982907 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278013 estimated absolute RMS force accuracy = 1.6514634e-05 estimated relative force accuracy = 1.1468779e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0080828398 -13.516699 3476.9965 5077.5357 3433.3208 0.0022145263 -895.23823 -0.0012481278 -13.516699 3476.9965 5077.5357 3433.3208 0.0022145263 -895.23823 -0.0012481278 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160424 ave 160424 max 160424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160424 Ave neighs/atom = 2228.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047206921 0.034515984 0.022368191) to (14.986656 8.6299846 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022368191) to (14.986656 8.6321442 5.6195718) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5302238e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086576721 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5503004e-09) triclinic box = (0.047206921 0.034524621 0.022373789) to (14.986656 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277756 estimated absolute RMS force accuracy = 1.6513322e-05 estimated relative force accuracy = 1.1467867e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0060728687 -13.516714 2533.7358 4083.2923 2383.9524 0.0019463231 -894.87884 -0.0026267717 -13.516714 2533.7358 4083.2923 2383.9524 0.0019463231 -894.87884 -0.0026267717 Loop time of 8.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160288 ave 160288 max 160288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160288 Ave neighs/atom = 2226.2222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047218731 0.034524621 0.022373789) to (14.990406 8.6321442 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022373789) to (14.990406 8.6343039 5.6209781) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5321083e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086598386 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5506883e-09) triclinic box = (0.047218731 0.034533259 0.022379386) to (14.990406 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182775 estimated absolute RMS force accuracy = 1.6512013e-05 estimated relative force accuracy = 1.1466959e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0040676146 -13.516722 1593.6764 3092.3232 1339.1899 -0.0073126309 -895.01212 -0.010067606 -13.516722 1593.6764 3092.3232 1339.1899 -0.0073126309 -895.01212 -0.010067606 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160140 ave 160140 max 160140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160140 Ave neighs/atom = 2224.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047230542 0.034533259 0.022379386) to (14.994155 8.6343039 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022379386) to (14.994155 8.6364635 5.6223844) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5339927e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086620052 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5510763e-09) triclinic box = (0.047230542 0.034541897 0.022384984) to (14.994155 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277243 estimated absolute RMS force accuracy = 1.6510709e-05 estimated relative force accuracy = 1.1466053e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0020621311 -13.516732 655.72404 2102.4708 296.08537 -0.0029513894 -894.67622 -0.0068083178 -13.516732 655.72404 2102.4708 296.08537 -0.0029513894 -894.67622 -0.0068083178 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160036 ave 160036 max 160036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160036 Ave neighs/atom = 2222.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047242353 0.034541897 0.022384984) to (14.997905 8.6364635 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022384984) to (14.997905 8.6386232 5.6237907) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5358772e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086641718 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5514643e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0020230982 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463238 -894.29705 0.0015815236 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463238 -894.29705 0.0015815236 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047254163 0.034550534 0.022390582) to (15.001654 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022390582) to (15.001654 8.6407829 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.0086663384 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5518522e-09) triclinic box = (0.047254163 0.034559172 0.022396179) to (15.001654 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827673 estimated absolute RMS force accuracy = 1.650811e-05 estimated relative force accuracy = 1.1464248e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0021130721 -13.51673 -1211.4986 135.88286 -1779.2175 -0.015571682 -894.14033 -0.0088198965 -13.51673 -1211.4986 135.88286 -1779.2175 -0.015571682 -894.14033 -0.0088198965 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159768 ave 159768 max 159768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159768 Ave neighs/atom = 2219 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047265974 0.034559172 0.022396179) to (15.005404 8.6407829 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022396179) to (15.005404 8.6429425 5.6266033) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.539646e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.008668505 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5522402e-09) triclinic box = (0.047265974 0.034567809 0.022401777) to (15.005404 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276474 estimated absolute RMS force accuracy = 1.6506817e-05 estimated relative force accuracy = 1.146335e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0039127787 -13.516723 -2140.8482 -843.9891 -2813.0155 -0.014141209 -893.82762 -0.00030244942 -13.516723 -2140.8482 -843.9891 -2813.0155 -0.014141209 -893.82762 -0.00030244942 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 208.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159728 ave 159728 max 159728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159728 Ave neighs/atom = 2218.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047277784 0.034567809 0.022401777) to (15.009153 8.6429425 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022401777) to (15.009153 8.6451022 5.6280096) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5415305e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086706716 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5526282e-09) triclinic box = (0.047277784 0.034576447 0.022407375) to (15.009153 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276218 estimated absolute RMS force accuracy = 1.6505527e-05 estimated relative force accuracy = 1.1462454e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0058881146 -13.516715 -3067.8995 -1821.5784 -3843.204 0.0031523866 -894.48314 -0.012111309 -13.516715 -3067.8995 -1821.5784 -3843.204 0.0031523866 -894.48314 -0.012111309 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 267.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159628 ave 159628 max 159628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159628 Ave neighs/atom = 2217.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047289595 0.034576447 0.022407375) to (15.012903 8.6451022 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022407375) to (15.012903 8.6472618 5.6294159) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5434149e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086728382 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5530161e-09) triclinic box = (0.047289595 0.034585085 0.022412972) to (15.012903 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275961 estimated absolute RMS force accuracy = 1.6504241e-05 estimated relative force accuracy = 1.1461561e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0078723857 -13.516695 -3991.5274 -2794.9681 -4869.0508 0.013547278 -894.3072 -0.0093398114 -13.516695 -3991.5274 -2794.9681 -4869.0508 0.013547278 -894.3072 -0.0093398114 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159544 ave 159544 max 159544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159544 Ave neighs/atom = 2215.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047301406 0.034585085 0.022412972) to (15.016652 8.6472618 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.022412972) to (15.016652 8.6494215 5.6308222) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5452994e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086750047 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.5534041e-09) triclinic box = (0.047301406 0.034593722 0.02241857) to (15.016652 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275705 estimated absolute RMS force accuracy = 1.6502959e-05 estimated relative force accuracy = 1.1460671e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.0098441072 -13.516676 -4911.5896 -3765.1312 -5894.9914 0.0034255247 -894.30163 -0.013470038 -13.516676 -4911.5896 -3765.1312 -5894.9914 0.0034255247 -894.30163 -0.013470038 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047313216 0.034593722 0.02241857) to (15.020402 8.6494215 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.02241857) to (15.020402 8.6515811 5.6322285) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5471838e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086771713 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.553792e-09) triclinic box = (0.047313216 0.03460236 0.022424168) to (15.020402 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275449 estimated absolute RMS force accuracy = 1.6501681e-05 estimated relative force accuracy = 1.1459783e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.011808131 -13.516651 -5830.1075 -4733.5443 -6915.0228 0.0042574793 -894.54393 0.0049070222 -13.516651 -5830.1075 -4733.5443 -6915.0228 0.0042574793 -894.54393 0.0049070222 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159444 ave 159444 max 159444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159444 Ave neighs/atom = 2214.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047325027 0.03460236 0.022424168) to (15.024151 8.6515811 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022424168) to (15.024151 8.6537408 5.6336348) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5490682e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086793379 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.55418e-09) triclinic box = (0.047325027 0.034610998 0.022429765) to (15.024151 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275193 estimated absolute RMS force accuracy = 1.6500407e-05 estimated relative force accuracy = 1.1458898e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.013772391 -13.516622 -6745.5696 -5698.1064 -7932.7122 0.0012928625 -894.03547 0.0021568672 -13.516622 -6745.5696 -5698.1064 -7932.7122 0.0012928625 -894.03547 0.0021568672 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047336837 0.034610998 0.022429765) to (15.027901 8.6537408 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022429765) to (15.027901 8.6559004 5.6350411) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5509527e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086815045 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.554568e-09) triclinic box = (0.047336837 0.034619635 0.022435363) to (15.027901 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274937 estimated absolute RMS force accuracy = 1.6499137e-05 estimated relative force accuracy = 1.1458016e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.015734244 -13.516584 -7657.9294 -6658.2288 -8947.3877 -0.0066219102 -893.65178 0.019933177 -13.516584 -7657.9294 -6658.2288 -8947.3877 -0.0066219102 -893.65178 0.019933177 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159304 ave 159304 max 159304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159304 Ave neighs/atom = 2212.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047348648 0.034619635 0.022435363) to (15.03165 8.6559004 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.022435363) to (15.03165 8.6580601 5.6364474) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5528371e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086836711 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5549559e-09) triclinic box = (0.047348648 0.034628273 0.02244096) to (15.03165 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274681 estimated absolute RMS force accuracy = 1.6497871e-05 estimated relative force accuracy = 1.1457137e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.017688055 -13.516549 -8567.721 -7619.007 -9959.0503 -0.0069268217 -893.31513 -0.0036553765 -13.516549 -8567.721 -7619.007 -9959.0503 -0.0069268217 -893.31513 -0.0036553765 Loop time of 1.002e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159240 ave 159240 max 159240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159240 Ave neighs/atom = 2211.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047360458 0.034628273 0.02244096) to (15.0354 8.6580601 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.02244096) to (15.0354 8.6602198 5.6378537) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.5547216e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086858377 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5553439e-09) triclinic box = (0.047360458 0.034636911 0.022446558) to (15.0354 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274425 estimated absolute RMS force accuracy = 1.6496609e-05 estimated relative force accuracy = 1.1456261e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.019633888 -13.516504 -9474.81 -8574.7286 -10965.962 -0.0091308571 -893.56295 0.00079965523 -13.516504 -9474.81 -8574.7286 -10965.962 -0.0091308571 -893.56295 0.00079965523 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159192 ave 159192 max 159192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159192 Ave neighs/atom = 2211 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047372269 0.034636911 0.022446558) to (15.039149 8.6602198 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022446558) to (15.039149 8.6623794 5.63926) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.556606e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086880042 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5557319e-09) triclinic box = (0.047372269 0.034645548 0.022452156) to (15.039149 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274169 estimated absolute RMS force accuracy = 1.6495351e-05 estimated relative force accuracy = 1.1455387e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.02157826 -13.516456 -10377.939 -9527.5973 -11972.973 -0.0030977666 -892.90233 -0.0015455658 -13.516456 -10377.939 -9527.5973 -11972.973 -0.0030977666 -892.90233 -0.0015455658 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04738408 0.034645548 0.022452156) to (15.042899 8.6623794 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022452156) to (15.042899 8.6645391 5.6406663) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5584904e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086901708 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5561198e-09) triclinic box = (0.04738408 0.034654186 0.022457753) to (15.042899 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273913 estimated absolute RMS force accuracy = 1.6494097e-05 estimated relative force accuracy = 1.1454516e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.023517435 -13.516406 -11279.611 -10477.936 -12975.122 0.0043025403 -892.75658 -0.0015645977 -13.516406 -11279.611 -10477.936 -12975.122 0.0043025403 -892.75658 -0.0015645977 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04739589 0.034654186 0.022457753) to (15.046648 8.6645391 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022457753) to (15.046648 8.6666987 5.6420726) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5603749e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.0086923374 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5565078e-09) triclinic box = (0.04739589 0.034662823 0.022463351) to (15.046648 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273658 estimated absolute RMS force accuracy = 1.6492847e-05 estimated relative force accuracy = 1.1453648e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.025450073 -13.516347 -12176.678 -11425.626 -13972.492 -0.011526329 -892.57276 -0.0035678427 -13.516347 -12176.678 -11425.626 -13972.492 -0.011526329 -892.57276 -0.0035678427 Loop time of 7.52e-07 on 1 procs for 0 steps with 72 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159008 ave 159008 max 159008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159008 Ave neighs/atom = 2208.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047407701 0.034662823 0.022463351) to (15.050397 8.6666987 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022463351) to (15.050397 8.6688584 5.6434789) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5622593e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.008694504 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5568957e-09) triclinic box = (0.047407701 0.034671461 0.022468949) to (15.050397 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273402 estimated absolute RMS force accuracy = 1.6491601e-05 estimated relative force accuracy = 1.1452783e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.027378972 -13.516285 -13071.555 -12369.693 -14968.074 -0.0025654435 -892.49961 -0.00062940055 -13.516285 -13071.555 -12369.693 -14968.074 -0.0025654435 -892.49961 -0.00062940055 Loop time of 6.12e-07 on 1 procs for 0 steps with 72 atoms 163.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158900 ave 158900 max 158900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158900 Ave neighs/atom = 2206.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047419511 0.034671461 0.022468949) to (15.054147 8.6688584 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022468949) to (15.054147 8.671018 5.6448852) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5641438e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086966706 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5572837e-09) triclinic box = (0.047419511 0.034680099 0.022474546) to (15.054147 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273146 estimated absolute RMS force accuracy = 1.649036e-05 estimated relative force accuracy = 1.1451921e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.029307263 -13.516219 -13964.543 -13310.376 -15961.436 0.0084425358 -892.35609 0.0036177193 -13.516219 -13964.543 -13310.376 -15961.436 0.0084425358 -892.35609 0.0036177193 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 284.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047431322 0.034680099 0.022474546) to (15.057896 8.671018 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022474546) to (15.057896 8.6731777 5.6462915) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5660282e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0086988372 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5576717e-09) triclinic box = (0.047431322 0.034688736 0.022480144) to (15.057896 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272891 estimated absolute RMS force accuracy = 1.6489123e-05 estimated relative force accuracy = 1.1451062e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.031228685 -13.516149 -14855.884 -14249.228 -16950.746 -0.0016310653 -891.92611 0.0080208631 -13.516149 -14855.884 -14249.228 -16950.746 -0.0016310653 -891.92611 0.0080208631 Loop time of 1.112e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158780 ave 158780 max 158780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158780 Ave neighs/atom = 2205.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047443133 0.034688736 0.022480144) to (15.061646 8.6731777 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022480144) to (15.061646 8.6753374 5.6476978) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5679127e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087010038 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5580596e-09) triclinic box = (0.047443133 0.034697374 0.022485742) to (15.061646 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272635 estimated absolute RMS force accuracy = 1.648789e-05 estimated relative force accuracy = 1.1450206e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.033143251 -13.516074 -15740.892 -15184.338 -17937.219 0.0064865491 -892.44473 -0.012081552 -13.516074 -15740.892 -15184.338 -17937.219 0.0064865491 -892.44473 -0.012081552 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158644 ave 158644 max 158644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158644 Ave neighs/atom = 2203.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047454943 0.034697374 0.022485742) to (15.065395 8.6753374 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022485742) to (15.065395 8.677497 5.6491041) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5697971e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087031703 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5584476e-09) triclinic box = (0.047454943 0.034706012 0.022491339) to (15.065395 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827238 estimated absolute RMS force accuracy = 1.6486662e-05 estimated relative force accuracy = 1.1449353e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.035054461 -13.515994 -16626.143 -16117.635 -18920.887 -0.00091232988 -892.10937 0.00013296623 -13.515994 -16626.143 -16117.635 -18920.887 -0.00091232988 -892.10937 0.00013296623 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158500 ave 158500 max 158500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158500 Ave neighs/atom = 2201.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047466754 0.034706012 0.022491339) to (15.069145 8.677497 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022491339) to (15.069145 8.6796567 5.6505104) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.5716815e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087053369 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5588356e-09) triclinic box = (0.047466754 0.034714649 0.022496937) to (15.069145 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272125 estimated absolute RMS force accuracy = 1.6485438e-05 estimated relative force accuracy = 1.1448503e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.036966408 -13.515913 -17509.047 -17047.618 -19901.103 -0.0042655869 -892.47581 -0.00088078535 -13.515913 -17509.047 -17047.618 -19901.103 -0.0042655869 -892.47581 -0.00088078535 Loop time of 1.072e-06 on 1 procs for 0 steps with 72 atoms 93.3% 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 | | 1.072e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047478564 0.034714649 0.022496937) to (15.072894 8.6796567 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022496937) to (15.072894 8.6818163 5.6519167) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.573566e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087075035 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5592235e-09) triclinic box = (0.047478564 0.034723287 0.022502535) to (15.072894 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271869 estimated absolute RMS force accuracy = 1.6484218e-05 estimated relative force accuracy = 1.1447656e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 231 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0.038865452 -13.515824 -18386.23 -17974.365 -20877.028 0.0014935922 -892.45232 -0.0043075477 -13.515824 -18386.23 -17974.365 -20877.028 0.0014935922 -892.45232 -0.0043075477 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158332 ave 158332 max 158332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158332 Ave neighs/atom = 2199.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 31.561533550567375528 found at scale 1 at step number 0 Changing box ... triclinic box = (0.047242353 0.034723287 0.022502535) to (14.997905 8.6818163 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022502535) to (14.997905 8.6386232 5.653323) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5754504e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0087096701 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5596115e-09) triclinic box = (0.047242353 0.034550534 0.022390582) to (14.997905 8.6386232 5.625197) with tilt (-7.5377616e-09 0.0086663384 1.5518522e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276987 estimated absolute RMS force accuracy = 1.6509408e-05 estimated relative force accuracy = 1.1465149e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 231 Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 231 0 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463257 -894.29705 0.0015815175 -13.516732 -279.78743 1118.076 -743.60392 -0.0026463257 -894.29705 0.0015815175 233 0 -13.516735 -267.32815 1037.8502 -685.6815 -0.0095423624 -695.05031 -0.0059783216 -13.516735 -267.32815 1037.8502 -685.6815 -0.0095423624 -695.05031 -0.0059783216 Loop time of 0.0643358 on 1 procs for 2 steps with 72 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 = -13.5167322752067 -13.5167353455049 -13.5167353455049 Force two-norm initial, final = 1.2382584 1.0118663 Force max component initial, final = 1.0735228 0.83438258 Final line search alpha, max atom move = 4.6816054e-07 3.90625e-07 Iterations, force evaluations = 2 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060061 | 0.060061 | 0.060061 | 0.0 | 93.36 Bond | 1.0429e-05 | 1.0429e-05 | 1.0429e-05 | 0.0 | 0.02 Kspace | 0.00041571 | 0.00041571 | 0.00041571 | 0.0 | 0.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015202 | 0.0015202 | 0.0015202 | 0.0 | 2.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.768e-06 | 8.768e-06 | 8.768e-06 | 0.0 | 0.01 Other | | 0.00232 | | | 3.61 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159888 ave 159888 max 159888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159888 Ave neighs/atom = 2220.6667 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 233 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) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 233 0.0025783966 -13.516735 -267.46303 1037.8097 -686.13306 -0.009547195 -695.08095 -0.0059890758 -13.516735 -267.46303 1037.8097 -686.13306 -0.009547195 -695.08095 -0.0059890758 260 0.0020489906 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647357 -723.73927 0.0032547073 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647357 -723.73927 0.0032547073 Loop time of 0.162535 on 1 procs for 27 steps with 72 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 = -13.5167353455064 -13.516735669017 -13.5167365484995 Force two-norm initial, final = 0.017054401 0.0098592734 Force max component initial, final = 0.0025783966 0.0020489906 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 27 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15698 | 0.15698 | 0.15698 | 0.0 | 96.58 Bond | 2.2922e-05 | 2.2922e-05 | 2.2922e-05 | 0.0 | 0.01 Kspace | 0.00098177 | 0.00098177 | 0.00098177 | 0.0 | 0.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041328 | 0.0041328 | 0.0041328 | 0.0 | 2.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004181 | | | 0.26 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (0.047093386 0.034348986 0.022477925) to (14.922828 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022477925) to (14.922828 8.5956306 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282127 estimated absolute RMS force accuracy = 1.6536124e-05 estimated relative force accuracy = 1.1483702e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.040834603 -13.515801 18987.63 21342.874 20711.564 0.0014409117 -726.53289 0.0076938535 -13.515801 18987.63 21342.874 20711.564 0.0014409117 -726.53289 0.0076938535 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162172 ave 162172 max 162172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162172 Ave neighs/atom = 2252.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047105218 0.034177241 0.022365535) to (14.926578 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022365535) to (14.926578 8.5977903 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534757e-05 estimated relative force accuracy = 1.1482753e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.038755658 -13.515888 17998.147 20298.453 19610.395 -0.00017381591 -726.76682 0.0038430591 -13.515888 17998.147 20298.453 19610.395 -0.00017381591 -726.76682 0.0038430591 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 316.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161952 ave 161952 max 161952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161952 Ave neighs/atom = 2249.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047117051 0.034185829 0.022371155) to (14.930327 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022371155) to (14.930327 8.59995 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281612 estimated absolute RMS force accuracy = 1.6533393e-05 estimated relative force accuracy = 1.1481806e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.036672653 -13.515978 17009.304 19257.368 18512.287 -0.00031354315 -726.67542 0.0029083876 -13.515978 17009.304 19257.368 18512.287 -0.00031354315 -726.67542 0.0029083876 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047128883 0.034194416 0.022376774) to (14.934076 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022376774) to (14.934076 8.6021097 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532033e-05 estimated relative force accuracy = 1.1480862e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.034591387 -13.51606 16023.962 18218.907 17416.484 0.0003657243 -726.32635 -0.0077495338 -13.51606 16023.962 18218.907 17416.484 0.0003657243 -726.32635 -0.0077495338 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161752 ave 161752 max 161752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161752 Ave neighs/atom = 2246.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047140716 0.034203003 0.022382394) to (14.937826 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022382394) to (14.937826 8.6042695 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281097 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.032525009 -13.516139 15042.432 17184.051 16325.579 -0.0013690919 -726.55252 -0.00057594578 -13.516139 15042.432 17184.051 16325.579 -0.0013690919 -726.55252 -0.00057594578 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161636 ave 161636 max 161636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161636 Ave neighs/atom = 2244.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047152548 0.03421159 0.022388013) to (14.941575 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022388013) to (14.941575 8.6064292 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529322e-05 estimated relative force accuracy = 1.1478979e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.030463474 -13.516209 14064.106 16151.546 15237.385 0.00070335555 -726.66093 -0.00032806741 -13.516209 14064.106 16151.546 15237.385 0.00070335555 -726.66093 -0.00032806741 Loop time of 1.283e-06 on 1 procs for 0 steps with 72 atoms 311.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.283e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047164381 0.034220178 0.022393633) to (14.945325 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022393633) to (14.945325 8.6085889 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280582 estimated absolute RMS force accuracy = 1.6527972e-05 estimated relative force accuracy = 1.1478041e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.028395941 -13.516279 13087.097 15121.991 14152.025 -0.0041760549 -726.88907 -0.0047241612 -13.516279 13087.097 15121.991 14152.025 -0.0041760549 -726.88907 -0.0047241612 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161300 ave 161300 max 161300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161300 Ave neighs/atom = 2240.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047176213 0.034228765 0.022399252) to (14.949074 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022399252) to (14.949074 8.6107486 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280325 estimated absolute RMS force accuracy = 1.6526625e-05 estimated relative force accuracy = 1.1477106e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.026339979 -13.516346 12112.906 14096.397 13069.485 0.0094614404 -725.90727 0.0020064148 -13.516346 12112.906 14096.397 13069.485 0.0094614404 -725.90727 0.0020064148 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047188046 0.034237352 0.022404872) to (14.952824 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022404872) to (14.952824 8.6129083 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525282e-05 estimated relative force accuracy = 1.1476173e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.024292154 -13.5164 11143.199 13074.519 11991.79 -0.004012274 -725.78835 -0.0011495213 -13.5164 11143.199 13074.519 11991.79 -0.004012274 -725.78835 -0.0011495213 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047199878 0.034245939 0.022410491) to (14.956573 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022410491) to (14.956573 8.615068 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523941e-05 estimated relative force accuracy = 1.1475242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.022246634 -13.516452 10176.211 12054.106 10915.829 -0.0038080588 -726.1037 0.000445791 -13.516452 10176.211 12054.106 10915.829 -0.0038080588 -726.1037 0.000445791 Loop time of 9.22e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047211711 0.034254527 0.022416111) to (14.960323 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.022416111) to (14.960323 8.6172277 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522605e-05 estimated relative force accuracy = 1.1474314e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.020200725 -13.516507 9211.444 11039.334 9843.7403 0.0023607746 -725.89598 0.0039119915 -13.516507 9211.444 11039.334 9843.7403 0.0023607746 -725.89598 0.0039119915 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 273.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047223543 0.034263114 0.02242173) to (14.964072 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242173) to (14.964072 8.6193874 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521272e-05 estimated relative force accuracy = 1.1473388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.018166921 -13.516548 8251.3544 10027.223 8774.4325 -0.0026327922 -725.76503 0.006774744 -13.516548 8251.3544 10027.223 8774.4325 -0.0026327922 -725.76503 0.006774744 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047235376 0.034271701 0.02242735) to (14.967822 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.02242735) to (14.967822 8.6215471 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519942e-05 estimated relative force accuracy = 1.1472465e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.016138923 -13.516583 7293.3778 9016.6003 7709.6902 -0.015252125 -725.75353 0.0016964036 -13.516583 7293.3778 9016.6003 7709.6902 -0.015252125 -725.75353 0.0016964036 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047247208 0.034280288 0.022432969) to (14.971571 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022432969) to (14.971571 8.6237068 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518616e-05 estimated relative force accuracy = 1.1471544e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.014113041 -13.516625 6336.7482 8009.7703 6645.9372 -0.0079562956 -725.57801 -0.003162115 -13.516625 6336.7482 8009.7703 6645.9372 -0.0079562956 -725.57801 -0.003162115 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160704 ave 160704 max 160704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160704 Ave neighs/atom = 2232 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047259041 0.034288876 0.022438589) to (14.97532 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022438589) to (14.97532 8.6258665 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517293e-05 estimated relative force accuracy = 1.1470625e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.012089335 -13.516652 5384.4745 7005.8765 5587.9976 0.010950732 -725.34472 -0.004437106 -13.516652 5384.4745 7005.8765 5587.9976 0.010950732 -725.34472 -0.004437106 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047270873 0.034297463 0.022444208) to (14.97907 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022444208) to (14.97907 8.6280262 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278269 estimated absolute RMS force accuracy = 1.6515974e-05 estimated relative force accuracy = 1.1469709e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.010073194 -13.516674 4435.1572 6004.6244 4531.9183 -0.0034610323 -725.67472 -0.001560027 -13.516674 4435.1572 6004.6244 4531.9183 -0.0034610323 -725.67472 -0.001560027 Loop time of 6.81e-07 on 1 procs for 0 steps with 72 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047282706 0.03430605 0.022449828) to (14.982819 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022449828) to (14.982819 8.6301859 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278012 estimated absolute RMS force accuracy = 1.6514659e-05 estimated relative force accuracy = 1.1468796e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0080612352 -13.516701 3487.3912 5006.1379 3478.9459 0.00040817964 -724.77299 0.0038325039 -13.516701 3487.3912 5006.1379 3478.9459 0.00040817964 -724.77299 0.0038325039 Loop time of 1.053e-06 on 1 procs for 0 steps with 72 atoms 189.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.053e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047294538 0.034314637 0.022455447) to (14.986569 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022455447) to (14.986569 8.6323456 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513347e-05 estimated relative force accuracy = 1.1467885e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0060561191 -13.516716 2544.4351 4011.9793 2429.5923 0.0070250863 -724.4517 0.0055010532 -13.516716 2544.4351 4011.9793 2429.5923 0.0070250863 -724.4517 0.0055010532 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 317.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160328 ave 160328 max 160328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160328 Ave neighs/atom = 2226.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047306371 0.034323225 0.022461066) to (14.990318 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022461066) to (14.990318 8.6345053 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512039e-05 estimated relative force accuracy = 1.1466977e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0040513812 -13.516723 1604.1094 3020.7653 1384.564 0.0012476377 -724.64451 -0.00013026009 -13.516723 1604.1094 3020.7653 1384.564 0.0012476377 -724.64451 -0.00013026009 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047318203 0.034331812 0.022466686) to (14.994068 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022466686) to (14.994068 8.636665 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277242 estimated absolute RMS force accuracy = 1.6510735e-05 estimated relative force accuracy = 1.1466071e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0025216375 -13.516732 666.1072 2031.9594 341.03793 0.0068478031 -723.75807 0.0064311385 -13.516732 666.1072 2031.9594 341.03793 0.0068478031 -723.75807 0.0064311385 Loop time of 7.52e-07 on 1 procs for 0 steps with 72 atoms 133.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047330036 0.034340399 0.022472305) to (14.997817 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022472305) to (14.997817 8.6388248 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0020489906 -13.516737 -269.34176 1046.7657 -698.04355 -0.01664736 -723.73927 0.0032547059 -13.516737 -269.34176 1046.7657 -698.04355 -0.01664736 -723.73927 0.0032547059 Loop time of 9.62e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047341868 0.034348986 0.022477925) to (15.001567 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022477925) to (15.001567 8.6409845 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276729 estimated absolute RMS force accuracy = 1.6508137e-05 estimated relative force accuracy = 1.1464267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0020149171 -13.516733 -1201.1186 64.354459 -1734.1646 0.0025250622 -723.79005 -0.0015498987 -13.516733 -1201.1186 64.354459 -1734.1646 0.0025250622 -723.79005 -0.0015498987 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047353701 0.034357574 0.022483544) to (15.005316 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022483544) to (15.005316 8.6431442 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276473 estimated absolute RMS force accuracy = 1.6506844e-05 estimated relative force accuracy = 1.1463369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.003910209 -13.516722 -2129.7127 -915.16437 -2767.3238 -0.0026875085 -723.71848 0.0036196537 -13.516722 -2129.7127 -915.16437 -2767.3238 -0.0026875085 -723.71848 0.0036196537 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 280.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047365533 0.034366161 0.022489164) to (15.009065 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022489164) to (15.009065 8.6453039 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505555e-05 estimated relative force accuracy = 1.1462474e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.005881491 -13.516717 -3057.0896 -1892.5107 -3797.508 -0.0014633091 -724.07765 -0.0028669095 -13.516717 -3057.0896 -1892.5107 -3797.508 -0.0014633091 -724.07765 -0.0028669095 Loop time of 9.92e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047377366 0.034374748 0.022494783) to (15.012815 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022494783) to (15.012815 8.6474636 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827596 estimated absolute RMS force accuracy = 1.650427e-05 estimated relative force accuracy = 1.1461581e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0078626476 -13.516698 -3980.6309 -2865.6858 -4824.0804 -0.0072931383 -723.62629 0.0086334755 -13.516698 -3980.6309 -2865.6858 -4824.0804 -0.0072931383 -723.62629 0.0086334755 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047389198 0.034383335 0.022500403) to (15.016564 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022500403) to (15.016564 8.6496233 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275704 estimated absolute RMS force accuracy = 1.6502988e-05 estimated relative force accuracy = 1.1460691e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.0098291547 -13.516677 -4900.5621 -3835.7343 -5849.9709 -0.002465027 -724.06449 0.0044593028 -13.516677 -4900.5621 -3835.7343 -5849.9709 -0.002465027 -724.06449 0.0044593028 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047401031 0.034391923 0.022506022) to (15.020314 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022506022) to (15.020314 8.651783 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275448 estimated absolute RMS force accuracy = 1.6501711e-05 estimated relative force accuracy = 1.1459804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.011786932 -13.516652 -5819.6195 -4804.3373 -6870.2956 -0.0075481658 -723.5948 -0.0079182444 -13.516652 -5819.6195 -4804.3373 -6870.2956 -0.0075481658 -723.5948 -0.0079182444 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 atoms 197.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.012e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047412863 0.03440051 0.022511642) to (15.024063 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022511642) to (15.024063 8.6539427 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275192 estimated absolute RMS force accuracy = 1.6500437e-05 estimated relative force accuracy = 1.145892e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.013749579 -13.516623 -6734.5604 -5768.6837 -7887.8876 -0.00027943773 -723.52248 -0.0016999084 -13.516623 -6734.5604 -5768.6837 -7887.8876 -0.00027943773 -723.52248 -0.0016999084 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047424696 0.034409097 0.022517261) to (15.027813 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022517261) to (15.027813 8.6561024 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274936 estimated absolute RMS force accuracy = 1.6499168e-05 estimated relative force accuracy = 1.1458038e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.015706514 -13.516586 -7646.9769 -6729.0463 -8902.6484 -0.00051799142 -722.88754 0.0014769101 -13.516586 -7646.9769 -6729.0463 -8902.6484 -0.00051799142 -722.88754 0.0014769101 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159288 ave 159288 max 159288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159288 Ave neighs/atom = 2212.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047436528 0.034417684 0.022522881) to (15.031562 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.022522881) to (15.031562 8.6582621 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827468 estimated absolute RMS force accuracy = 1.6497902e-05 estimated relative force accuracy = 1.1457159e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.017654261 -13.516549 -8556.9847 -7689.3391 -9914.2684 0.0044467384 -722.91429 0.014190778 -13.516549 -8556.9847 -7689.3391 -9914.2684 0.0044467384 -722.91429 0.014190778 Loop time of 7.41e-07 on 1 procs for 0 steps with 72 atoms 269.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047448361 0.034426272 0.0225285) to (15.035312 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.0225285) to (15.035312 8.6604218 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274424 estimated absolute RMS force accuracy = 1.6496641e-05 estimated relative force accuracy = 1.1456283e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.019597259 -13.516504 -9463.9231 -8644.9583 -10921.646 0.0092387576 -722.93586 0.0093804605 -13.516504 -9463.9231 -8644.9583 -10921.646 0.0092387576 -722.93586 0.0093804605 Loop time of 1.001e-06 on 1 procs for 0 steps with 72 atoms 199.8% 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 | | 1.001e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047460193 0.034434859 0.02253412) to (15.039061 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.02253412) to (15.039061 8.6625815 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274168 estimated absolute RMS force accuracy = 1.6495383e-05 estimated relative force accuracy = 1.145541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.021540094 -13.516459 -10367.06 -9597.8479 -11928.156 0.00031665446 -721.96574 -0.00026264604 -13.516459 -10367.06 -9597.8479 -11928.156 0.00031665446 -721.96574 -0.00026264604 Loop time of 8.22e-07 on 1 procs for 0 steps with 72 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047472026 0.034443446 0.022539739) to (15.042811 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022539739) to (15.042811 8.6647412 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.649413e-05 estimated relative force accuracy = 1.1454539e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.023472622 -13.516407 -11268.39 -10547.892 -12930.55 0.0094992047 -722.27939 -0.0044561858 -13.516407 -11268.39 -10547.892 -12930.55 0.0094992047 -722.27939 -0.0044561858 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047483858 0.034452033 0.022545359) to (15.04656 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022545359) to (15.04656 8.6669009 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492881e-05 estimated relative force accuracy = 1.1453672e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.025402987 -13.516348 -12165.897 -11496.013 -13928.416 0.0034220259 -722.28353 0.000863437 -13.516348 -12165.897 -11496.013 -13928.416 0.0034220259 -722.28353 0.000863437 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 131.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047495691 0.034460621 0.022550978) to (15.050309 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022550978) to (15.050309 8.6690606 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273401 estimated absolute RMS force accuracy = 1.6491636e-05 estimated relative force accuracy = 1.1452807e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.027324927 -13.516286 -13060.383 -12439.489 -14924.066 0.0023105438 -721.98367 -0.0020099807 -13.516286 -13060.383 -12439.489 -14924.066 0.0023105438 -721.98367 -0.0020099807 Loop time of 1.122e-06 on 1 procs for 0 steps with 72 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158884 ave 158884 max 158884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158884 Ave neighs/atom = 2206.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047507523 0.034469208 0.022556598) to (15.054059 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022556598) to (15.054059 8.6712203 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490395e-05 estimated relative force accuracy = 1.1451946e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.029251513 -13.516223 -13952.995 -13380.09 -15917.279 -0.0010703773 -721.07238 0.00079823218 -13.516223 -13952.995 -13380.09 -15917.279 -0.0010703773 -721.07238 0.00079823218 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047519356 0.034477795 0.022562217) to (15.057808 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022562217) to (15.057808 8.6733801 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827289 estimated absolute RMS force accuracy = 1.6489159e-05 estimated relative force accuracy = 1.1451087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.03116918 -13.51615 -14844.034 -14318.919 -16906.519 -0.0084458002 -721.4403 -0.0026305478 -13.51615 -14844.034 -14318.919 -16906.519 -0.0084458002 -721.4403 -0.0026305478 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047531188 0.034486382 0.022567837) to (15.061558 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022567837) to (15.061558 8.6755398 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487926e-05 estimated relative force accuracy = 1.1450231e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.033079494 -13.516073 -15729.527 -15254.015 -17892.53 -0.010172298 -721.70511 -0.0014736797 -13.516073 -15729.527 -15254.015 -17892.53 -0.010172298 -721.70511 -0.0014736797 Loop time of 1.011e-06 on 1 procs for 0 steps with 72 atoms 197.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158660 ave 158660 max 158660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158660 Ave neighs/atom = 2203.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047543021 0.03449497 0.022573456) to (15.065307 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022573456) to (15.065307 8.6776995 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272379 estimated absolute RMS force accuracy = 1.6486699e-05 estimated relative force accuracy = 1.1449378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.034982437 -13.515998 -16614.804 -16187.912 -18876.755 0.0029995996 -721.56507 -0.014051577 -13.515998 -16614.804 -16187.912 -18876.755 0.0029995996 -721.56507 -0.014051577 Loop time of 1.033e-06 on 1 procs for 0 steps with 72 atoms 193.6% 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 | | 1.033e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047554853 0.034503557 0.022579076) to (15.069057 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022579076) to (15.069057 8.6798592 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485475e-05 estimated relative force accuracy = 1.1448529e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.036894775 -13.515914 -17497.409 -17117.332 -19856.778 -0.0027616222 -721.73848 0.0037594772 -13.515914 -17497.409 -17117.332 -19856.778 -0.0027616222 -721.73848 0.0037594772 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047566686 0.034512144 0.022584695) to (15.072806 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022584695) to (15.072806 8.6820189 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484256e-05 estimated relative force accuracy = 1.1447682e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 260 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0.038787512 -13.515825 -18374.953 -18044.147 -20833.465 0.0011975191 -721.99674 0.0021268914 -13.515825 -18374.953 -18044.147 -20833.465 0.0011975191 -721.99674 0.0021268914 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 26.460120013722150389 found at scale 1 at step number 0 Changing box ... triclinic box = (0.047330036 0.034520731 0.022590315) to (14.997817 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022590315) to (14.997817 8.6388248 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 260 Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 260 0 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.003254701 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.003254701 261 0 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.0032547013 -13.516737 -269.34176 1046.7657 -698.04355 -0.016647375 -723.73927 0.0032547013 Loop time of 0.0583868 on 1 procs for 1 steps with 72 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 = -13.5167365484994 -13.5167365484994 -13.5167365484994 Force two-norm initial, final = 1.0439307 1.0439307 Force max component initial, final = 0.86877488 0.86877488 Final line search alpha, max atom move = 4.4962741e-07 3.90625e-07 Iterations, force evaluations = 1 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054478 | 0.054478 | 0.054478 | 0.0 | 93.30 Bond | 1.047e-05 | 1.047e-05 | 1.047e-05 | 0.0 | 0.02 Kspace | 0.00039157 | 0.00039157 | 0.00039157 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013922 | 0.0013922 | 0.0013922 | 0.0 | 2.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.828e-06 | 8.828e-06 | 8.828e-06 | 0.0 | 0.02 Other | | 0.002106 | | | 3.61 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 261 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) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 261 0.0020489906 -13.516737 -269.34688 1046.7573 -698.09004 -0.016646911 -723.73989 0.0032552114 -13.516737 -269.34688 1046.7573 -698.09004 -0.016646911 -723.73989 0.0032552114 262 0.0020482905 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061597856 -723.74309 0.0024192465 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061597856 -723.74309 0.0024192465 Loop time of 0.0168317 on 1 procs for 1 steps with 72 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 = -13.5167365484994 -13.5167365484994 -13.5167362576422 Force two-norm initial, final = 0.0098592734 0.0098759014 Force max component initial, final = 0.0020489906 0.0020482905 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016218 | 0.016218 | 0.016218 | 0.0 | 96.35 Bond | 3.516e-06 | 3.516e-06 | 3.516e-06 | 0.0 | 0.02 Kspace | 0.00010212 | 0.00010212 | 0.00010212 | 0.0 | 0.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043612 | 0.00043612 | 0.00043612 | 0.0 | 2.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.209e-05 | | | 0.43 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (0.047093386 0.034348986 0.022477925) to (14.922828 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022477925) to (14.922828 8.5956306 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4215338e-09) triclinic box = (0.047093386 0.034177241 0.022365535) to (14.922828 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282127 estimated absolute RMS force accuracy = 1.6536124e-05 estimated relative force accuracy = 1.1483702e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.040835168 -13.515801 18987.674 21342.917 20711.537 -0.00258724 -726.55247 0.0051287647 -13.515801 18987.674 21342.917 20711.537 -0.00258724 -726.55247 0.0051287647 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 118.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162172 ave 162172 max 162172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162172 Ave neighs/atom = 2252.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047105218 0.034177241 0.022365535) to (14.926578 8.5956306 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022365535) to (14.926578 8.5977903 5.5969841) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0371667e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071354158 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4094262e-09) triclinic box = (0.047105218 0.034185829 0.022371155) to (14.926578 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534757e-05 estimated relative force accuracy = 1.1482753e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.038757523 -13.515888 17998.101 20298.448 19610.326 -0.0018963681 -726.73736 0.0055575431 -13.515888 17998.101 20298.448 19610.326 -0.0018963681 -726.73736 0.0055575431 Loop time of 8.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161952 ave 161952 max 161952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161952 Ave neighs/atom = 2249.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047117051 0.034185829 0.022371155) to (14.930327 8.5977903 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022371155) to (14.930327 8.59995 5.5983904) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0374273e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071372086 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4100316e-09) triclinic box = (0.047117051 0.034194416 0.022376774) to (14.930327 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281612 estimated absolute RMS force accuracy = 1.6533393e-05 estimated relative force accuracy = 1.1481806e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.036673576 -13.515978 17009.323 19257.403 18512.31 -0.003101807 -726.66278 0.0041442529 -13.515978 17009.323 19257.403 18512.31 -0.003101807 -726.66278 0.0041442529 Loop time of 1.173e-06 on 1 procs for 0 steps with 72 atoms 170.5% 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 | | 1.173e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161836 ave 161836 max 161836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161836 Ave neighs/atom = 2247.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047128883 0.034194416 0.022376774) to (14.934076 8.59995 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022376774) to (14.934076 8.6021097 5.5997967) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0376879e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071390014 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4106369e-09) triclinic box = (0.047128883 0.034203003 0.022382394) to (14.934076 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532033e-05 estimated relative force accuracy = 1.1480862e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.034592933 -13.51606 16023.912 18218.959 17416.486 -0.0035680786 -726.30781 -0.002881912 -13.51606 16023.912 18218.959 17416.486 -0.0035680786 -726.30781 -0.002881912 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 302.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161752 ave 161752 max 161752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161752 Ave neighs/atom = 2246.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047140716 0.034203003 0.022382394) to (14.937826 8.6021097 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022382394) to (14.937826 8.6042695 5.6012029) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0379485e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071407942 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4112423e-09) triclinic box = (0.047140716 0.03421159 0.022388013) to (14.937826 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281097 estimated absolute RMS force accuracy = 1.6530676e-05 estimated relative force accuracy = 1.1479919e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.032526077 -13.516139 15042.404 17183.999 16325.536 -0.0038312209 -726.54477 -0.0010955929 -13.516139 15042.404 17183.999 16325.536 -0.0038312209 -726.54477 -0.0010955929 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161636 ave 161636 max 161636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161636 Ave neighs/atom = 2244.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047152548 0.03421159 0.022388013) to (14.941575 8.6042695 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022388013) to (14.941575 8.6064292 5.6026092) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0382091e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071425871 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4118477e-09) triclinic box = (0.047152548 0.034220178 0.022393633) to (14.941575 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529322e-05 estimated relative force accuracy = 1.1478979e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.030465384 -13.516209 14064.147 16151.51 15237.32 0.0056112624 -726.67295 0.0022404033 -13.516209 14064.147 16151.51 15237.32 0.0056112624 -726.67295 0.0022404033 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 259.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047164381 0.034220178 0.022393633) to (14.945325 8.6064292 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022393633) to (14.945325 8.6085889 5.6040155) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0384697e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071443799 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4124531e-09) triclinic box = (0.047164381 0.034228765 0.022399252) to (14.945325 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280582 estimated absolute RMS force accuracy = 1.6527972e-05 estimated relative force accuracy = 1.1478041e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.028397691 -13.516278 13087.053 15121.975 14152.022 0.0050705689 -726.90612 -0.0012977218 -13.516278 13087.053 15121.975 14152.022 0.0050705689 -726.90612 -0.0012977218 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161300 ave 161300 max 161300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161300 Ave neighs/atom = 2240.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047176213 0.034228765 0.022399252) to (14.949074 8.6085889 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022399252) to (14.949074 8.6107486 5.6054218) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0387303e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071461727 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4130585e-09) triclinic box = (0.047176213 0.034237352 0.022404872) to (14.949074 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280325 estimated absolute RMS force accuracy = 1.6526625e-05 estimated relative force accuracy = 1.1477106e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.026341386 -13.516345 12112.937 14096.523 13069.535 -0.00018018691 -725.92949 0.0034518984 -13.516345 12112.937 14096.523 13069.535 -0.00018018691 -725.92949 0.0034518984 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047188046 0.034237352 0.022404872) to (14.952824 8.6107486 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022404872) to (14.952824 8.6129083 5.6068281) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0389909e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071479655 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4136639e-09) triclinic box = (0.047188046 0.034245939 0.022410491) to (14.952824 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525282e-05 estimated relative force accuracy = 1.1476173e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.024293366 -13.5164 11143.157 13074.492 11991.757 0.0045248143 -725.83589 -0.002552439 -13.5164 11143.157 13074.492 11991.757 0.0045248143 -725.83589 -0.002552439 Loop time of 1.192e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047199878 0.034245939 0.022410491) to (14.956573 8.6129083 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022410491) to (14.956573 8.615068 5.6082343) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0392515e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071497583 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4142692e-09) triclinic box = (0.047199878 0.034254527 0.022416111) to (14.956573 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523941e-05 estimated relative force accuracy = 1.1475242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.022248777 -13.516452 10176.17 12054.077 10915.845 0.0095477631 -726.12801 -0.00097693085 -13.516452 10176.17 12054.077 10915.845 0.0095477631 -726.12801 -0.00097693085 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047211711 0.034254527 0.022416111) to (14.960323 8.615068 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.022416111) to (14.960323 8.6172277 5.6096406) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0395121e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.0071515512 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.4148746e-09) triclinic box = (0.047211711 0.034263114 0.02242173) to (14.960323 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522605e-05 estimated relative force accuracy = 1.1474314e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.020201775 -13.516507 9211.4686 11039.31 9843.6855 0.00034329155 -725.93262 -0.007009956 -13.516507 9211.4686 11039.31 9843.6855 0.00034329155 -725.93262 -0.007009956 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047223543 0.034263114 0.02242173) to (14.964072 8.6172277 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242173) to (14.964072 8.6193874 5.6110469) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0397727e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.007153344 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.41548e-09) triclinic box = (0.047223543 0.034271701 0.02242735) to (14.964072 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521272e-05 estimated relative force accuracy = 1.1473388e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.018168697 -13.516548 8251.4035 10027.261 8774.4282 -0.0045635359 -725.81142 -0.0028891618 -13.516548 8251.4035 10027.261 8774.4282 -0.0045635359 -725.81142 -0.0028891618 Loop time of 1.082e-06 on 1 procs for 0 steps with 72 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.082e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047235376 0.034271701 0.02242735) to (14.967822 8.6193874 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.02242735) to (14.967822 8.6215471 5.6124532) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0400333e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071551368 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4160854e-09) triclinic box = (0.047235376 0.034280288 0.022432969) to (14.967822 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519942e-05 estimated relative force accuracy = 1.1472465e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.016139475 -13.516583 7293.3707 9016.6066 7709.6804 -0.00092576079 -725.79667 -0.0044784895 -13.516583 7293.3707 9016.6066 7709.6804 -0.00092576079 -725.79667 -0.0044784895 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160796 ave 160796 max 160796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160796 Ave neighs/atom = 2233.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047247208 0.034280288 0.022432969) to (14.971571 8.6215471 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022432969) to (14.971571 8.6237068 5.6138594) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0402939e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071569296 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4166908e-09) triclinic box = (0.047247208 0.034288876 0.022438589) to (14.971571 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518616e-05 estimated relative force accuracy = 1.1471544e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.014114669 -13.516624 6336.7837 8009.8582 6645.9086 0.0067620484 -725.59839 -0.0035368031 -13.516624 6336.7837 8009.8582 6645.9086 0.0067620484 -725.59839 -0.0035368031 Loop time of 7.42e-07 on 1 procs for 0 steps with 72 atoms 134.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160704 ave 160704 max 160704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160704 Ave neighs/atom = 2232 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047259041 0.034288876 0.022438589) to (14.97532 8.6237068 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022438589) to (14.97532 8.6258665 5.6152657) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0405545e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071587224 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4172962e-09) triclinic box = (0.047259041 0.034297463 0.022444208) to (14.97532 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517293e-05 estimated relative force accuracy = 1.1470625e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.012090361 -13.516652 5384.4931 7005.9252 5587.9101 -0.003677311 -725.35405 -0.0035709427 -13.516652 5384.4931 7005.9252 5587.9101 -0.003677311 -725.35405 -0.0035709427 Loop time of 8.52e-07 on 1 procs for 0 steps with 72 atoms 117.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047270873 0.034297463 0.022444208) to (14.97907 8.6258665 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022444208) to (14.97907 8.6280262 5.616672) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0408151e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071605152 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4179015e-09) triclinic box = (0.047270873 0.03430605 0.022449828) to (14.97907 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278269 estimated absolute RMS force accuracy = 1.6515974e-05 estimated relative force accuracy = 1.1469709e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.010074804 -13.516675 4435.0211 6004.5192 4531.7868 -0.0024699054 -725.72799 -0.0028720639 -13.516675 4435.0211 6004.5192 4531.7868 -0.0024699054 -725.72799 -0.0028720639 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047282706 0.03430605 0.022449828) to (14.982819 8.6280262 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022449828) to (14.982819 8.6301859 5.6180783) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0410757e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071623081 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4185069e-09) triclinic box = (0.047282706 0.034314637 0.022455447) to (14.982819 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278012 estimated absolute RMS force accuracy = 1.6514659e-05 estimated relative force accuracy = 1.1468796e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0080630424 -13.516701 3487.4203 5006.2331 3478.91 0.010919246 -724.77111 0.00019136669 -13.516701 3487.4203 5006.2331 3478.91 0.010919246 -724.77111 0.00019136669 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047294538 0.034314637 0.022455447) to (14.986569 8.6301859 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022455447) to (14.986569 8.6323456 5.6194845) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0413363e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071641009 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4191123e-09) triclinic box = (0.047294538 0.034323225 0.022461066) to (14.986569 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513347e-05 estimated relative force accuracy = 1.1467885e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0060580881 -13.516715 2544.4647 4011.9941 2429.5858 0.0060803623 -724.47322 0.0021000916 -13.516715 2544.4647 4011.9941 2429.5858 0.0060803623 -724.47322 0.0021000916 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 138.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160328 ave 160328 max 160328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160328 Ave neighs/atom = 2226.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047306371 0.034323225 0.022461066) to (14.990318 8.6323456 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022461066) to (14.990318 8.6345053 5.6208908) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0415969e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071658937 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4197177e-09) triclinic box = (0.047306371 0.034331812 0.022466686) to (14.990318 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512039e-05 estimated relative force accuracy = 1.1466977e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0040516483 -13.516724 1604.0195 3020.6634 1384.4086 0.014388443 -724.66821 -0.0017529289 -13.516724 1604.0195 3020.6634 1384.4086 0.014388443 -724.66821 -0.0017529289 Loop time of 8.62e-07 on 1 procs for 0 steps with 72 atoms 232.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047318203 0.034331812 0.022466686) to (14.994068 8.6345053 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022466686) to (14.994068 8.636665 5.6222971) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.0418575e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071676865 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4203231e-09) triclinic box = (0.047318203 0.034340399 0.022472305) to (14.994068 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277242 estimated absolute RMS force accuracy = 1.6510735e-05 estimated relative force accuracy = 1.1466071e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0025219916 -13.516732 666.14621 2031.9883 340.95102 0.0024451823 -723.79818 0.0070992314 -13.516732 666.14621 2031.9883 340.95102 0.0024451823 -723.79818 0.0070992314 Loop time of 9.31e-07 on 1 procs for 0 steps with 72 atoms 214.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047330036 0.034340399 0.022472305) to (14.997817 8.636665 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022472305) to (14.997817 8.6388248 5.6237034) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.042118e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071694793 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4209285e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0020482905 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598067 -723.74309 0.002419256 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598067 -723.74309 0.002419256 Loop time of 1.002e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047341868 0.034348986 0.022477925) to (15.001567 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022477925) to (15.001567 8.6409845 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.0071712722 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4215338e-09) triclinic box = (0.047341868 0.034357574 0.022483544) to (15.001567 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276729 estimated absolute RMS force accuracy = 1.6508137e-05 estimated relative force accuracy = 1.1464267e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0020331887 -13.516733 -1201.0818 64.381317 -1734.1734 -0.006097593 -723.83544 -0.0057602177 -13.516733 -1201.0818 64.381317 -1734.1734 -0.006097593 -723.83544 -0.0057602177 Loop time of 7.21e-07 on 1 procs for 0 steps with 72 atoms 277.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047353701 0.034357574 0.022483544) to (15.005316 8.6409845 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022483544) to (15.005316 8.6431442 5.6265159) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0426392e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.007173065 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4221392e-09) triclinic box = (0.047353701 0.034366161 0.022489164) to (15.005316 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276473 estimated absolute RMS force accuracy = 1.6506844e-05 estimated relative force accuracy = 1.1463369e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0039089066 -13.516723 -2129.7396 -915.16841 -2767.4559 0.003328832 -723.69337 0.012288925 -13.516723 -2129.7396 -915.16841 -2767.4559 0.003328832 -723.69337 0.012288925 Loop time of 1.022e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047365533 0.034366161 0.022489164) to (15.009065 8.6431442 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022489164) to (15.009065 8.6453039 5.6279222) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0428998e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071748578 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.4227446e-09) triclinic box = (0.047365533 0.034374748 0.022494783) to (15.009065 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505555e-05 estimated relative force accuracy = 1.1462474e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0058796796 -13.516718 -3057.1429 -1892.5448 -3797.5497 -0.0068046507 -724.08352 0.0059509752 -13.516718 -3057.1429 -1892.5448 -3797.5497 -0.0068046507 -724.08352 0.0059509752 Loop time of 6.92e-07 on 1 procs for 0 steps with 72 atoms 144.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159616 ave 159616 max 159616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159616 Ave neighs/atom = 2216.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047377366 0.034374748 0.022494783) to (15.012815 8.6453039 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022494783) to (15.012815 8.6474636 5.6293285) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.0431604e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071766506 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.42335e-09) triclinic box = (0.047377366 0.034383335 0.022500403) to (15.012815 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827596 estimated absolute RMS force accuracy = 1.650427e-05 estimated relative force accuracy = 1.1461581e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.0078617134 -13.516697 -3980.6299 -2865.723 -4824.1215 0.0045836146 -723.6358 -0.0063678073 -13.516697 -3980.6299 -2865.723 -4824.1215 0.0045836146 -723.6358 -0.0063678073 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047389198 0.034383335 0.022500403) to (15.016564 8.6474636 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022500403) to (15.016564 8.6496233 5.6307348) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.043421e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071784434 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4239554e-09) triclinic box = (0.047389198 0.034391923 0.022506022) to (15.016564 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275704 estimated absolute RMS force accuracy = 1.6502988e-05 estimated relative force accuracy = 1.1460691e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.009827216 -13.516677 -4900.5331 -3835.8118 -5849.9862 0.00070809468 -724.02884 -0.0069610612 -13.516677 -4900.5331 -3835.8118 -5849.9862 0.00070809468 -724.02884 -0.0069610612 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159464 ave 159464 max 159464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159464 Ave neighs/atom = 2214.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047401031 0.034391923 0.022506022) to (15.020314 8.6496233 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022506022) to (15.020314 8.651783 5.632141) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0436816e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071802362 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4245608e-09) triclinic box = (0.047401031 0.03440051 0.022511642) to (15.020314 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275448 estimated absolute RMS force accuracy = 1.6501711e-05 estimated relative force accuracy = 1.1459804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.011785417 -13.516652 -5819.6596 -4804.3699 -6870.503 -0.0040963965 -723.63315 0.00066736228 -13.516652 -5819.6596 -4804.3699 -6870.503 -0.0040963965 -723.63315 0.00066736228 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 atoms 318.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047412863 0.03440051 0.022511642) to (15.024063 8.651783 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022511642) to (15.024063 8.6539427 5.6335473) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0439422e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071820291 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4251661e-09) triclinic box = (0.047412863 0.034409097 0.022517261) to (15.024063 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275192 estimated absolute RMS force accuracy = 1.6500437e-05 estimated relative force accuracy = 1.145892e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.013748648 -13.516622 -6734.4265 -5768.5737 -7887.862 -0.0062142849 -723.52233 0.0032610028 -13.516622 -6734.4265 -5768.5737 -7887.862 -0.0062142849 -723.52233 0.0032610028 Loop time of 7.32e-07 on 1 procs for 0 steps with 72 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159384 ave 159384 max 159384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159384 Ave neighs/atom = 2213.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047424696 0.034409097 0.022517261) to (15.027813 8.6539427 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022517261) to (15.027813 8.6561024 5.6349536) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0442028e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071838219 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4257715e-09) triclinic box = (0.047424696 0.034417684 0.022522881) to (15.027813 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274936 estimated absolute RMS force accuracy = 1.6499168e-05 estimated relative force accuracy = 1.1458038e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.015705586 -13.516586 -7646.9895 -6728.9766 -8902.7512 -0.0023523238 -722.89449 0.00070532483 -13.516586 -7646.9895 -6728.9766 -8902.7512 -0.0023523238 -722.89449 0.00070532483 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159288 ave 159288 max 159288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159288 Ave neighs/atom = 2212.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047436528 0.034417684 0.022522881) to (15.031562 8.6561024 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.022522881) to (15.031562 8.6582621 5.6363599) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.0444634e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071856147 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4263769e-09) triclinic box = (0.047436528 0.034426272 0.0225285) to (15.031562 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827468 estimated absolute RMS force accuracy = 1.6497902e-05 estimated relative force accuracy = 1.1457159e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.017653718 -13.516549 -8556.9376 -7689.3187 -9914.2223 0.0058724626 -722.9266 0.0047889291 -13.516549 -8556.9376 -7689.3187 -9914.2223 0.0058724626 -722.9266 0.0047889291 Loop time of 7.61e-07 on 1 procs for 0 steps with 72 atoms 262.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047448361 0.034426272 0.0225285) to (15.035312 8.6582621 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.0225285) to (15.035312 8.6604218 5.6377662) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.044724e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071874075 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4269823e-09) triclinic box = (0.047448361 0.034434859 0.02253412) to (15.035312 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274424 estimated absolute RMS force accuracy = 1.6496641e-05 estimated relative force accuracy = 1.1456283e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.019595299 -13.516504 -9463.8819 -8644.9826 -10921.736 -0.0016794758 -722.92623 0.0039991405 -13.516504 -9463.8819 -8644.9826 -10921.736 -0.0016794758 -722.92623 0.0039991405 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 140.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047460193 0.034434859 0.02253412) to (15.039061 8.6604218 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.02253412) to (15.039061 8.6625815 5.6391724) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0449846e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071892003 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4275877e-09) triclinic box = (0.047460193 0.034443446 0.022539739) to (15.039061 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274168 estimated absolute RMS force accuracy = 1.6495383e-05 estimated relative force accuracy = 1.145541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.021538276 -13.51646 -10367.048 -9597.911 -11928.299 -0.0048321433 -722.01879 0.0041736216 -13.51646 -10367.048 -9597.911 -11928.299 -0.0048321433 -722.01879 0.0041736216 Loop time of 7.92e-07 on 1 procs for 0 steps with 72 atoms 252.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047472026 0.034443446 0.022539739) to (15.042811 8.6625815 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022539739) to (15.042811 8.6647412 5.6405787) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0452452e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.0071909931 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4281931e-09) triclinic box = (0.047472026 0.034452033 0.022545359) to (15.042811 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.649413e-05 estimated relative force accuracy = 1.1454539e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.023471123 -13.516406 -11268.317 -10547.827 -12930.554 -0.00028792363 -722.24505 0.005785076 -13.516406 -11268.317 -10547.827 -12930.554 -0.00028792363 -722.24505 0.005785076 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 285.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047483858 0.034452033 0.022545359) to (15.04656 8.6647412 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022545359) to (15.04656 8.6669009 5.641985) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0455058e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.007192786 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4287984e-09) triclinic box = (0.047483858 0.034460621 0.022550978) to (15.04656 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492881e-05 estimated relative force accuracy = 1.1453672e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.025401325 -13.516348 -12165.867 -11496.003 -13928.385 0.0023925689 -722.26692 0.0090650399 -13.516348 -12165.867 -11496.003 -13928.385 0.0023925689 -722.26692 0.0090650399 Loop time of 1.033e-06 on 1 procs for 0 steps with 72 atoms 193.6% 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 | | 1.033e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047495691 0.034460621 0.022550978) to (15.050309 8.6669009 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022550978) to (15.050309 8.6690606 5.6433913) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.0457664e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071945788 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4294038e-09) triclinic box = (0.047495691 0.034469208 0.022556598) to (15.050309 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273401 estimated absolute RMS force accuracy = 1.6491636e-05 estimated relative force accuracy = 1.1452807e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.027323593 -13.516287 -13060.417 -12439.552 -14924.167 0.0043776346 -722.01969 0.0011288892 -13.516287 -13060.417 -12439.552 -14924.167 0.0043776346 -722.01969 0.0011288892 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158884 ave 158884 max 158884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158884 Ave neighs/atom = 2206.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047507523 0.034469208 0.022556598) to (15.054059 8.6690606 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022556598) to (15.054059 8.6712203 5.6447975) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.046027e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071963716 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4300092e-09) triclinic box = (0.047507523 0.034477795 0.022562217) to (15.054059 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490395e-05 estimated relative force accuracy = 1.1451946e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.029249745 -13.516224 -13953.021 -13380.148 -15917.426 -0.011339254 -721.04789 0.005792785 -13.516224 -13953.021 -13380.148 -15917.426 -0.011339254 -721.04789 0.005792785 Loop time of 7.12e-07 on 1 procs for 0 steps with 72 atoms 140.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158820 ave 158820 max 158820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158820 Ave neighs/atom = 2205.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047519356 0.034477795 0.022562217) to (15.057808 8.6712203 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022562217) to (15.057808 8.6733801 5.6462038) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0462876e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071981644 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.4306146e-09) triclinic box = (0.047519356 0.034486382 0.022567837) to (15.057808 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827289 estimated absolute RMS force accuracy = 1.6489159e-05 estimated relative force accuracy = 1.1451087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.031168331 -13.516149 -14843.969 -14318.905 -16906.435 -0.0025133004 -721.48885 -0.00067865403 -13.516149 -14843.969 -14318.905 -16906.435 -0.0025133004 -721.48885 -0.00067865403 Loop time of 1.012e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047531188 0.034486382 0.022567837) to (15.061558 8.6733801 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022567837) to (15.061558 8.6755398 5.6476101) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0465482e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0071999572 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.43122e-09) triclinic box = (0.047531188 0.03449497 0.022573456) to (15.061558 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487926e-05 estimated relative force accuracy = 1.1450231e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.033078623 -13.516073 -15729.505 -15254.055 -17892.493 -0.0020994839 -721.70713 0.0037070996 -13.516073 -15729.505 -15254.055 -17892.493 -0.0020994839 -721.70713 0.0037070996 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158660 ave 158660 max 158660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158660 Ave neighs/atom = 2203.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047543021 0.03449497 0.022573456) to (15.065307 8.6755398 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022573456) to (15.065307 8.6776995 5.6490164) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0468088e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072017501 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4318254e-09) triclinic box = (0.047543021 0.034503557 0.022579076) to (15.065307 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272379 estimated absolute RMS force accuracy = 1.6486699e-05 estimated relative force accuracy = 1.1449378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.034981173 -13.515998 -16614.758 -16187.774 -18876.739 -0.004312199 -721.56085 0.0090339235 -13.515998 -16614.758 -16187.774 -18876.739 -0.004312199 -721.56085 0.0090339235 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047554853 0.034503557 0.022579076) to (15.069057 8.6776995 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022579076) to (15.069057 8.6798592 5.6504227) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0470693e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072035429 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4324307e-09) triclinic box = (0.047554853 0.034512144 0.022584695) to (15.069057 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485475e-05 estimated relative force accuracy = 1.1448529e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.036893972 -13.515914 -17497.368 -17117.241 -19856.843 -0.0074871095 -721.75662 0.0086690258 -13.515914 -17497.368 -17117.241 -19856.843 -0.0074871095 -721.75662 0.0086690258 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 138.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047566686 0.034512144 0.022584695) to (15.072806 8.6798592 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022584695) to (15.072806 8.6820189 5.6518289) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0473299e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072053357 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4330361e-09) triclinic box = (0.047566686 0.034520731 0.022590315) to (15.072806 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484256e-05 estimated relative force accuracy = 1.1447682e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 262 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0.03878576 -13.515825 -18374.91 -18044.141 -20833.521 0.00013375859 -722.01347 0.0067146691 -13.515825 -18374.91 -18044.141 -20833.521 0.00013375859 -722.01347 0.0067146691 Loop time of 9.02e-07 on 1 procs for 0 steps with 72 atoms 110.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 26.488380503338181171 found at scale 1 at step number 0 Changing box ... triclinic box = (0.047330036 0.034520731 0.022590315) to (14.997817 8.6820189 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022590315) to (14.997817 8.6388248 5.6532352) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0475905e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0072071285 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4336415e-09) triclinic box = (0.047330036 0.034348986 0.022477925) to (14.997817 8.6388248 5.6251097) with tilt (-1.0423786e-08 0.0071712722 2.4215338e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509434e-05 estimated relative force accuracy = 1.1465168e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 262 Per MPI rank memory allocation (min/avg/max) = 13.84 | 13.84 | 13.84 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 262 0 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598238 -723.74309 0.0024192565 -13.516736 -269.35799 1046.8639 -698.04079 -0.0061598238 -723.74309 0.0024192565 265 0 -13.516737 -263.51629 1011.5985 -672.40577 -0.0020272763 -649.11725 -0.0023277645 -13.516737 -263.51629 1011.5985 -672.40577 -0.0020272763 -649.11725 -0.0023277645 Loop time of 0.0977971 on 1 procs for 3 steps with 72 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 = -13.5167362576422 -13.5167366304441 -13.5167366304441 Force two-norm initial, final = 1.0439494 0.95905607 Force max component initial, final = 0.86877873 0.77921007 Final line search alpha, max atom move = 5.0130897e-07 3.90625e-07 Iterations, force evaluations = 3 16 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.090927 | 0.090927 | 0.090927 | 0.0 | 92.98 Bond | 1.8573e-05 | 1.8573e-05 | 1.8573e-05 | 0.0 | 0.02 Kspace | 0.0006561 | 0.0006561 | 0.0006561 | 0.0 | 0.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0023641 | 0.0023641 | 0.0023641 | 0.0 | 2.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4678e-05 | 1.4678e-05 | 1.4678e-05 | 0.0 | 0.02 Other | | 0.003817 | | | 3.90 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 265 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) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 265 0.0025352258 -13.516737 -263.51629 1011.5985 -672.40578 -0.0020272845 -649.11725 -0.0023277619 -13.516737 -263.51629 1011.5985 -672.40578 -0.0020272845 -649.11725 -0.0023277619 290 0.002194669 -13.516737 -264.54738 1018.3091 -680.2452 0.011605096 -661.36964 -0.0020235147 -13.516737 -264.54738 1018.3091 -680.2452 0.011605096 -661.36964 -0.0020235147 Loop time of 0.149314 on 1 procs for 25 steps with 72 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 = -13.5167366304449 -13.5167361356694 -13.516736678671 Force two-norm initial, final = 0.012094815 0.009860784 Force max component initial, final = 0.0025352258 0.002194669 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 25 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14398 | 0.14398 | 0.14398 | 0.0 | 96.43 Bond | 2.3745e-05 | 2.3745e-05 | 2.3745e-05 | 0.0 | 0.02 Kspace | 0.0010568 | 0.0010568 | 0.0010568 | 0.0 | 0.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038501 | 0.0038501 | 0.0038501 | 0.0 | 2.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000402 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (0.047133042 0.03426007 0.022516503) to (14.922788 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022516503) to (14.922788 8.5957191 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1444829e-09) triclinic box = (0.047133042 0.03408877 0.022403921) to (14.922788 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282126 estimated absolute RMS force accuracy = 1.6536132e-05 estimated relative force accuracy = 1.1483708e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.040691191 -13.515802 18991.622 21313.933 20729.484 0.0045308461 -664.41024 0.0003127371 -13.515802 18991.622 21313.933 20729.484 0.0045308461 -664.41024 0.0003127371 Loop time of 9.21e-07 on 1 procs for 0 steps with 72 atoms 217.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162164 ave 162164 max 162164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162164 Ave neighs/atom = 2252.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047144885 0.03408877 0.022403921) to (14.926538 8.5957191 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.022403921) to (14.926538 8.5978788 5.5969457) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3288989e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065775757 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1287605e-09) triclinic box = (0.047144885 0.034097335 0.02240955) to (14.926538 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534765e-05 estimated relative force accuracy = 1.1482759e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.038612466 -13.51589 18002.801 20269.223 19628.434 -0.0071349015 -664.46508 0.0028765093 -13.51589 18002.801 20269.223 19628.434 -0.0071349015 -664.46508 0.0028765093 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161968 ave 161968 max 161968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161968 Ave neighs/atom = 2249.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047156727 0.034097335 0.02240955) to (14.930287 8.5978788 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.02240955) to (14.930287 8.6000386 5.598352) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3292328e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065792284 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1295466e-09) triclinic box = (0.047156727 0.0341059 0.022415179) to (14.930287 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281611 estimated absolute RMS force accuracy = 1.6533402e-05 estimated relative force accuracy = 1.1481812e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.036533548 -13.515978 17013.601 19228.407 18530.23 0.0055060859 -664.4778 0.0019687965 -13.515978 17013.601 19228.407 18530.23 0.0055060859 -664.4778 0.0019687965 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 144.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161828 ave 161828 max 161828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161828 Ave neighs/atom = 2247.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04716857 0.0341059 0.022415179) to (14.934037 8.6000386 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022415179) to (14.934037 8.6021983 5.5997583) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3295667e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065808811 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1303327e-09) triclinic box = (0.04716857 0.034114465 0.022420808) to (14.934037 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281354 estimated absolute RMS force accuracy = 1.6532042e-05 estimated relative force accuracy = 1.1480868e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.034452832 -13.516062 16028.855 18190.11 17434.676 0.0030575962 -663.87732 0.0033195465 -13.516062 16028.855 18190.11 17434.676 0.0030575962 -663.87732 0.0033195465 Loop time of 1.052e-06 on 1 procs for 0 steps with 72 atoms 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.052e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 2246.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047180412 0.034114465 0.022420808) to (14.937786 8.6021983 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022420808) to (14.937786 8.604358 5.6011645) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3299006e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065825337 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.1311189e-09) triclinic box = (0.047180412 0.03412303 0.022426437) to (14.937786 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281096 estimated absolute RMS force accuracy = 1.6530685e-05 estimated relative force accuracy = 1.1479925e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.03238919 -13.516139 15047.197 17155.094 16343.611 -0.0023240863 -664.27775 0.00086924809 -13.516139 15047.197 17155.094 16343.611 -0.0023240863 -664.27775 0.00086924809 Loop time of 9.61e-07 on 1 procs for 0 steps with 72 atoms 104.1% 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 | | 9.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161612 Ave neighs/atom = 2244.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047192255 0.03412303 0.022426437) to (14.941536 8.604358 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022426437) to (14.941536 8.6065177 5.6025708) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3302345e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.0065841864 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.131905e-09) triclinic box = (0.047192255 0.034131595 0.022432066) to (14.941536 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529332e-05 estimated relative force accuracy = 1.1478985e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.030329349 -13.51621 14068.64 16122.667 15255.477 0.0047273852 -664.3807 -0.0041286581 -13.51621 14068.64 16122.667 15255.477 0.0047273852 -664.3807 -0.0041286581 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 249.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047204097 0.034131595 0.022432066) to (14.945285 8.6065177 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022432066) to (14.945285 8.6086775 5.6039771) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3305684e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.006585839 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1326911e-09) triclinic box = (0.047204097 0.03414016 0.022437695) to (14.945285 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280581 estimated absolute RMS force accuracy = 1.6527981e-05 estimated relative force accuracy = 1.1478048e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02826294 -13.516278 13091.502 15093.132 14170.142 0.0023125935 -664.62221 0.002335801 -13.516278 13091.502 15093.132 14170.142 0.0023125935 -664.62221 0.002335801 Loop time of 7.22e-07 on 1 procs for 0 steps with 72 atoms 277.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.22e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161308 ave 161308 max 161308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161308 Ave neighs/atom = 2240.3889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04721594 0.03414016 0.022437695) to (14.949035 8.6086775 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022437695) to (14.949035 8.6108372 5.6053833) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3309023e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065874917 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1334772e-09) triclinic box = (0.04721594 0.034148725 0.022443324) to (14.949035 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280324 estimated absolute RMS force accuracy = 1.6526635e-05 estimated relative force accuracy = 1.1477113e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.026209549 -13.516348 12117.839 14067.561 13087.267 -0.0047446514 -663.18663 -0.002659897 -13.516348 12117.839 14067.561 13087.267 -0.0047446514 -663.18663 -0.002659897 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047227782 0.034148725 0.022443324) to (14.952784 8.6108372 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022443324) to (14.952784 8.6129969 5.6067896) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3312362e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.0065891443 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1342633e-09) triclinic box = (0.047227782 0.03415729 0.022448954) to (14.952784 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525291e-05 estimated relative force accuracy = 1.147618e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.024163713 -13.5164 11147.908 13045.683 12009.912 -0.00086469807 -663.52034 -0.0051453858 -13.5164 11147.908 13045.683 12009.912 -0.00086469807 -663.52034 -0.0051453858 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047239625 0.03415729 0.022448954) to (14.956533 8.6129969 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022448954) to (14.956533 8.6151567 5.6081959) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.3315701e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.006590797 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1350495e-09) triclinic box = (0.047239625 0.034165855 0.022454583) to (14.956533 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523951e-05 estimated relative force accuracy = 1.1475249e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02211892 -13.516454 10180.619 12025.254 10934.054 -0.010093101 -663.94234 0.0011387492 -13.516454 10180.619 12025.254 10934.054 -0.010093101 -663.94234 0.0011387492 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047251467 0.034165855 0.022454583) to (14.960283 8.6151567 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022454583) to (14.960283 8.6173164 5.6096021) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.331904e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065924497 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1358356e-09) triclinic box = (0.047251467 0.03417442 0.022460212) to (14.960283 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279553 estimated absolute RMS force accuracy = 1.6522615e-05 estimated relative force accuracy = 1.1474321e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.020075399 -13.516507 9216.1162 11010.741 9861.7402 -0.0020764004 -663.53773 0.0075566443 -13.516507 9216.1162 11010.741 9861.7402 -0.0020764004 -663.53773 0.0075566443 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 111.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160968 ave 160968 max 160968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160968 Ave neighs/atom = 2235.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047263309 0.03417442 0.022460212) to (14.964032 8.6173164 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022460212) to (14.964032 8.6194761 5.6110084) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3322379e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.0065941023 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1366217e-09) triclinic box = (0.047263309 0.034182985 0.022465841) to (14.964032 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279296 estimated absolute RMS force accuracy = 1.6521282e-05 estimated relative force accuracy = 1.1473395e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.018043395 -13.51655 8255.7992 9998.1169 8792.3699 0.015766793 -663.45189 0.0040688992 -13.51655 8255.7992 9998.1169 8792.3699 0.015766793 -663.45189 0.0040688992 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047275152 0.034182985 0.022465841) to (14.967782 8.6194761 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.022465841) to (14.967782 8.6216358 5.6124147) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3325718e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.006595755 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1374078e-09) triclinic box = (0.047275152 0.03419155 0.02247147) to (14.967782 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279039 estimated absolute RMS force accuracy = 1.6519953e-05 estimated relative force accuracy = 1.1472472e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.016017001 -13.516584 7297.8197 8987.8428 7727.3491 -0.0056539278 -663.40411 0.0015276896 -13.516584 7297.8197 8987.8428 7727.3491 -0.0056539278 -663.40411 0.0015276896 Loop time of 8.01e-07 on 1 procs for 0 steps with 72 atoms 374.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160812 ave 160812 max 160812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160812 Ave neighs/atom = 2233.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047286994 0.03419155 0.02247147) to (14.971531 8.6216358 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.02247147) to (14.971531 8.6237956 5.6138209) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3329057e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065974076 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1381939e-09) triclinic box = (0.047286994 0.034200115 0.022477099) to (14.971531 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278782 estimated absolute RMS force accuracy = 1.6518627e-05 estimated relative force accuracy = 1.1471551e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.013994478 -13.516626 6341.2954 7981.0146 6663.5986 0.00014765294 -663.33758 -0.00152523 -13.516626 6341.2954 7981.0146 6663.5986 0.00014765294 -663.33758 -0.00152523 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160712 ave 160712 max 160712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160712 Ave neighs/atom = 2232.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047298837 0.034200115 0.022477099) to (14.975281 8.6237956 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022477099) to (14.975281 8.6259553 5.6152272) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3332396e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0065990603 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1389801e-09) triclinic box = (0.047298837 0.03420868 0.022482728) to (14.975281 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517304e-05 estimated relative force accuracy = 1.1470633e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.011971112 -13.516653 5388.9374 6976.6927 5605.4581 -0.0015096702 -663.02595 -0.00092913271 -13.516653 5388.9374 6976.6927 5605.4581 -0.0015096702 -663.02595 -0.00092913271 Loop time of 6.91e-07 on 1 procs for 0 steps with 72 atoms 289.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160592 ave 160592 max 160592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160592 Ave neighs/atom = 2230.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047310679 0.03420868 0.022482728) to (14.97903 8.6259553 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022482728) to (14.97903 8.628115 5.6166335) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3335735e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066007129 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1397662e-09) triclinic box = (0.047310679 0.034217245 0.022488357) to (14.97903 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278268 estimated absolute RMS force accuracy = 1.6515985e-05 estimated relative force accuracy = 1.1469717e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0099568852 -13.516676 4439.2297 5975.8351 4549.4271 0.013066128 -663.02701 -0.00037817994 -13.516676 4439.2297 5975.8351 4549.4271 0.013066128 -663.02701 -0.00037817994 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047322522 0.034217245 0.022488357) to (14.98278 8.628115 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022488357) to (14.98278 8.6302748 5.6180397) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3339074e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066023656 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1405523e-09) triclinic box = (0.047322522 0.03422581 0.022493987) to (14.98278 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278011 estimated absolute RMS force accuracy = 1.651467e-05 estimated relative force accuracy = 1.1468804e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0079482598 -13.516702 3492.2793 4977.6304 3496.8086 -0.0087095514 -662.71628 0.00075097179 -13.516702 3492.2793 4977.6304 3496.8086 -0.0087095514 -662.71628 0.00075097179 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 306.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047334364 0.03422581 0.022493987) to (14.986529 8.6302748 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022493987) to (14.986529 8.6324345 5.619446) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3342413e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066040183 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1413384e-09) triclinic box = (0.047334364 0.034234375 0.022499616) to (14.986529 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277755 estimated absolute RMS force accuracy = 1.6513359e-05 estimated relative force accuracy = 1.1467893e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0059447749 -13.516717 2549.2272 3983.4579 2447.4247 -0.0013687553 -662.31035 -0.0010537713 -13.516717 2549.2272 3983.4579 2447.4247 -0.0013687553 -662.31035 -0.0010537713 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160312 ave 160312 max 160312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160312 Ave neighs/atom = 2226.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047346207 0.034234375 0.022499616) to (14.990278 8.6324345 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022499616) to (14.990278 8.6345942 5.6208523) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.3345751e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066056709 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1421245e-09) triclinic box = (0.047346207 0.03424294 0.022505245) to (14.990278 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512051e-05 estimated relative force accuracy = 1.1466985e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0039396269 -13.516723 1608.6727 2992.0907 1402.3714 0.013724653 -662.17991 0.0033336699 -13.516723 1608.6727 2992.0907 1402.3714 0.013724653 -662.17991 0.0033336699 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047358049 0.03424294 0.022505245) to (14.994028 8.6345942 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022505245) to (14.994028 8.6367539 5.6222585) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.334909e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066073236 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1429107e-09) triclinic box = (0.047358049 0.034251505 0.022510874) to (14.994028 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277241 estimated absolute RMS force accuracy = 1.6510747e-05 estimated relative force accuracy = 1.1466079e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0026688781 -13.516734 670.6657 2003.3874 358.52685 -0.00051039418 -661.35298 0.013498238 -13.516734 670.6657 2003.3874 358.52685 -0.00051039418 -661.35298 0.013498238 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 166.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160028 ave 160028 max 160028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160028 Ave neighs/atom = 2222.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047369892 0.034251505 0.022510874) to (14.997777 8.6367539 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022510874) to (14.997777 8.6389137 5.6236648) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3352429e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066089762 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1436968e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.002194669 -13.516737 -264.54738 1018.3091 -680.2452 0.011605102 -661.36964 -0.0020235149 -13.516737 -264.54738 1018.3091 -680.2452 0.011605102 -661.36964 -0.0020235149 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047381734 0.03426007 0.022516503) to (15.001527 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022516503) to (15.001527 8.6410734 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066106289 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.1444829e-09) triclinic box = (0.047381734 0.034268635 0.022522132) to (15.001527 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276728 estimated absolute RMS force accuracy = 1.650815e-05 estimated relative force accuracy = 1.1464276e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.002031109 -13.516735 -1196.5827 35.877103 -1716.606 0.0099374795 -661.36959 -0.0075446791 -13.516735 -1196.5827 35.877103 -1716.606 0.0099374795 -661.36959 -0.0075446791 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 153.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047393577 0.034268635 0.022522132) to (15.005276 8.6410734 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022522132) to (15.005276 8.6432331 5.6264773) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3359107e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066122815 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.145269e-09) triclinic box = (0.047393577 0.0342772 0.022527761) to (15.005276 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276472 estimated absolute RMS force accuracy = 1.6506857e-05 estimated relative force accuracy = 1.1463378e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0040130014 -13.516724 -2125.2117 -943.75931 -2749.7774 0.0016136993 -661.32376 -0.0015523558 -13.516724 -2125.2117 -943.75931 -2749.7774 0.0016136993 -661.32376 -0.0015523558 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159704 ave 159704 max 159704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159704 Ave neighs/atom = 2218.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047405419 0.0342772 0.022527761) to (15.009026 8.6432331 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.022527761) to (15.009026 8.6453929 5.6278836) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3362446e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066139342 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1460551e-09) triclinic box = (0.047405419 0.034285765 0.02253339) to (15.009026 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505568e-05 estimated relative force accuracy = 1.1462483e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0059824091 -13.516718 -3052.0395 -1920.7613 -3779.7071 0.0085837844 -661.44532 -0.0039752376 -13.516718 -3052.0395 -1920.7613 -3779.7071 0.0085837844 -661.44532 -0.0039752376 Loop time of 5.91e-07 on 1 procs for 0 steps with 72 atoms 169.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047417262 0.034285765 0.02253339) to (15.012775 8.6453929 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253339) to (15.012775 8.6475526 5.6292899) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3365785e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066155869 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1468413e-09) triclinic box = (0.047417262 0.03429433 0.02253902) to (15.012775 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275959 estimated absolute RMS force accuracy = 1.6504283e-05 estimated relative force accuracy = 1.146159e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0079631939 -13.516698 -3975.9641 -2894.069 -4806.5274 0.0013175414 -661.30524 -0.0030008768 -13.516698 -3975.9641 -2894.069 -4806.5274 0.0013175414 -661.30524 -0.0030008768 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047429104 0.03429433 0.02253902) to (15.016525 8.6475526 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.02253902) to (15.016525 8.6497123 5.6306962) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3369124e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066172395 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1476274e-09) triclinic box = (0.047429104 0.034302895 0.022544649) to (15.016525 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275703 estimated absolute RMS force accuracy = 1.6503002e-05 estimated relative force accuracy = 1.14607e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.0099291447 -13.516677 -4895.6108 -3864.1278 -5832.1927 -0.010404354 -661.49424 -0.0080592102 -13.516677 -4895.6108 -3864.1278 -5832.1927 -0.010404354 -661.49424 -0.0080592102 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159456 ave 159456 max 159456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159456 Ave neighs/atom = 2214.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047440947 0.034302895 0.022544649) to (15.020274 8.6497123 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022544649) to (15.020274 8.651872 5.6321024) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3372463e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066188922 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1484135e-09) triclinic box = (0.047440947 0.03431146 0.022550278) to (15.020274 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275447 estimated absolute RMS force accuracy = 1.6501724e-05 estimated relative force accuracy = 1.1459813e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.011882604 -13.516653 -5815.0244 -4832.7547 -6852.9238 0.0031521581 -661.05702 -0.00190994 -13.516653 -5815.0244 -4832.7547 -6852.9238 0.0031521581 -661.05702 -0.00190994 Loop time of 5.81e-07 on 1 procs for 0 steps with 72 atoms 172.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047452789 0.03431146 0.022550278) to (15.024023 8.651872 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022550278) to (15.024023 8.6540318 5.6335087) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3375802e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066205448 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1491996e-09) triclinic box = (0.047452789 0.034320025 0.022555907) to (15.024023 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275191 estimated absolute RMS force accuracy = 1.6500451e-05 estimated relative force accuracy = 1.1458929e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.013845403 -13.516623 -6729.7641 -5796.801 -7870.293 -0.0072531079 -661.34016 0.0038219032 -13.516623 -6729.7641 -5796.801 -7870.293 -0.0072531079 -661.34016 0.0038219032 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 149.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159376 ave 159376 max 159376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159376 Ave neighs/atom = 2213.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047464632 0.034320025 0.022555907) to (15.027773 8.6540318 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022555907) to (15.027773 8.6561915 5.634915) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.3379141e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066221975 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1499858e-09) triclinic box = (0.047464632 0.03432859 0.022561536) to (15.027773 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274935 estimated absolute RMS force accuracy = 1.6499182e-05 estimated relative force accuracy = 1.1458048e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.015799771 -13.516588 -7642.325 -6757.5147 -8885.2344 0.0037166407 -660.45899 0.0047237743 -13.516588 -7642.325 -6757.5147 -8885.2344 0.0037166407 -660.45899 0.0047237743 Loop time of 6.32e-07 on 1 procs for 0 steps with 72 atoms 158.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159296 ave 159296 max 159296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159296 Ave neighs/atom = 2212.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047476474 0.03432859 0.022561536) to (15.031522 8.6561915 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022561536) to (15.031522 8.6583512 5.6363212) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.338248e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066238501 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.1507719e-09) triclinic box = (0.047476474 0.034337155 0.022567165) to (15.031522 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274679 estimated absolute RMS force accuracy = 1.6497916e-05 estimated relative force accuracy = 1.1457169e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.017744883 -13.51655 -8552.1189 -7717.646 -9896.7372 0.004498214 -660.61132 0.003506586 -13.51655 -8552.1189 -7717.646 -9896.7372 0.004498214 -660.61132 0.003506586 Loop time of 6.51e-07 on 1 procs for 0 steps with 72 atoms 307.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159224 ave 159224 max 159224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159224 Ave neighs/atom = 2211.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047488316 0.034337155 0.022567165) to (15.035272 8.6583512 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022567165) to (15.035272 8.660511 5.6377275) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3385819e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066255028 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.151558e-09) triclinic box = (0.047488316 0.03434572 0.022572794) to (15.035272 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274423 estimated absolute RMS force accuracy = 1.6496655e-05 estimated relative force accuracy = 1.1456293e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.019686462 -13.516504 -9459.0001 -8673.2883 -10904.18 0.020762248 -660.33798 -0.004695472 -13.516504 -9459.0001 -8673.2883 -10904.18 0.020762248 -660.33798 -0.004695472 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047500159 0.03434572 0.022572794) to (15.039021 8.660511 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022572794) to (15.039021 8.6626707 5.6391338) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3389158e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066271555 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1523441e-09) triclinic box = (0.047500159 0.034354285 0.022578423) to (15.039021 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274167 estimated absolute RMS force accuracy = 1.6495398e-05 estimated relative force accuracy = 1.145542e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.021629395 -13.51646 -10362.12 -9626.1879 -11910.751 0.01420508 -659.63415 -0.0084284066 -13.51646 -10362.12 -9626.1879 -11910.751 0.01420508 -659.63415 -0.0084284066 Loop time of 6.21e-07 on 1 procs for 0 steps with 72 atoms 161.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159152 ave 159152 max 159152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159152 Ave neighs/atom = 2210.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047512001 0.034354285 0.022578423) to (15.042771 8.6626707 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022578423) to (15.042771 8.6648304 5.64054) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3392497e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066288081 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1531302e-09) triclinic box = (0.047512001 0.03436285 0.022584053) to (15.042771 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273912 estimated absolute RMS force accuracy = 1.6494145e-05 estimated relative force accuracy = 1.145455e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.023558393 -13.516407 -11263.564 -10576.32 -12913.579 -0.0063220663 -659.88157 -0.0045439645 -13.516407 -11263.564 -10576.32 -12913.579 -0.0063220663 -659.88157 -0.0045439645 Loop time of 6.61e-07 on 1 procs for 0 steps with 72 atoms 151.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159112 ave 159112 max 159112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159112 Ave neighs/atom = 2209.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047523844 0.03436285 0.022584053) to (15.04652 8.6648304 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022584053) to (15.04652 8.6669901 5.6419463) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3395836e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066304608 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1539164e-09) triclinic box = (0.047523844 0.034371415 0.022589682) to (15.04652 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492896e-05 estimated relative force accuracy = 1.1453682e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.02548851 -13.516348 -12161.396 -11524.243 -13911.216 -0.001224619 -660.07128 0.0020866556 -13.516348 -12161.396 -11524.243 -13911.216 -0.001224619 -660.07128 0.0020866556 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047535686 0.034371415 0.022589682) to (15.050269 8.6669901 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022589682) to (15.050269 8.6691499 5.6433526) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3399175e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066321134 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1547025e-09) triclinic box = (0.047535686 0.03437998 0.022595311) to (15.050269 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182734 estimated absolute RMS force accuracy = 1.6491651e-05 estimated relative force accuracy = 1.1452818e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.027407989 -13.516287 -13055.611 -12468.055 -14906.555 0.002408613 -659.24201 0.0062150282 -13.516287 -13055.611 -12468.055 -14906.555 0.002408613 -659.24201 0.0062150282 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158876 ave 158876 max 158876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158876 Ave neighs/atom = 2206.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047547529 0.03437998 0.022595311) to (15.054019 8.6691499 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.022595311) to (15.054019 8.6713096 5.6447588) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3402513e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066337661 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1554886e-09) triclinic box = (0.047547529 0.034388545 0.02260094) to (15.054019 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273145 estimated absolute RMS force accuracy = 1.6490411e-05 estimated relative force accuracy = 1.1451956e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.029332937 -13.516224 -13948.172 -13408.418 -15900.062 -0.0027798185 -658.63364 0.0031240836 -13.516224 -13948.172 -13408.418 -15900.062 -0.0027798185 -658.63364 0.0031240836 Loop time of 6.31e-07 on 1 procs for 0 steps with 72 atoms 158.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158804 ave 158804 max 158804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158804 Ave neighs/atom = 2205.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047559371 0.034388545 0.02260094) to (15.057768 8.6713096 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.02260094) to (15.057768 8.6734693 5.6461651) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3405852e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066354187 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1562747e-09) triclinic box = (0.047559371 0.03439711 0.022606569) to (15.057768 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272889 estimated absolute RMS force accuracy = 1.6489175e-05 estimated relative force accuracy = 1.1451098e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.031248613 -13.51615 -14838.891 -14346.982 -16888.919 0.00013026827 -659.0867 -0.00062389178 -13.51615 -14838.891 -14346.982 -16888.919 0.00013026827 -659.0867 -0.00062389178 Loop time of 7.02e-07 on 1 procs for 0 steps with 72 atoms 142.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158764 ave 158764 max 158764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158764 Ave neighs/atom = 2205.0556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047571214 0.03439711 0.022606569) to (15.061518 8.6734693 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022606569) to (15.061518 8.6756291 5.6475714) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.3409191e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066370714 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.1570608e-09) triclinic box = (0.047571214 0.034405675 0.022612198) to (15.061518 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272634 estimated absolute RMS force accuracy = 1.6487943e-05 estimated relative force accuracy = 1.1450242e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.033157739 -13.516074 -15724.929 -15282.497 -17875.487 -0.0022633056 -659.25418 0.0029656291 -13.516074 -15724.929 -15282.497 -17875.487 -0.0022633056 -659.25418 0.0029656291 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 133.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158668 ave 158668 max 158668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158668 Ave neighs/atom = 2203.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047583056 0.034405675 0.022612198) to (15.065267 8.6756291 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022612198) to (15.065267 8.6777888 5.6489776) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.341253e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066387241 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.157847e-09) triclinic box = (0.047583056 0.03441424 0.022617827) to (15.065267 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272378 estimated absolute RMS force accuracy = 1.6486715e-05 estimated relative force accuracy = 1.144939e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.035059194 -13.515999 -16609.831 -16215.907 -18859.347 -0.0002527988 -659.13557 -0.0040082012 -13.515999 -16609.831 -16215.907 -18859.347 -0.0002527988 -659.13557 -0.0040082012 Loop time of 7.01e-07 on 1 procs for 0 steps with 72 atoms 142.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047594899 0.03441424 0.022617827) to (15.069017 8.6777888 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022617827) to (15.069017 8.6799485 5.6503839) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3415869e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066403767 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1586331e-09) triclinic box = (0.047594899 0.034422805 0.022623456) to (15.069017 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485492e-05 estimated relative force accuracy = 1.1448541e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.036968696 -13.515916 -17492.413 -17145.367 -19839.242 0.0011316661 -659.51513 -0.0013174204 -13.515916 -17492.413 -17145.367 -19839.242 0.0011316661 -659.51513 -0.0013174204 Loop time of 7.11e-07 on 1 procs for 0 steps with 72 atoms 281.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047606741 0.034422805 0.022623456) to (15.072766 8.6799485 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022623456) to (15.072766 8.6821082 5.6517902) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3419208e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.0066420294 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1594192e-09) triclinic box = (0.047606741 0.03443137 0.022629086) to (15.072766 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271868 estimated absolute RMS force accuracy = 1.6484273e-05 estimated relative force accuracy = 1.1447694e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 290 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0.03885919 -13.515826 -18370.478 -18072.372 -20816.709 0.0054953128 -659.22032 0.0047241102 -13.515826 -18370.478 -18072.372 -20816.709 0.0054953128 -659.22032 0.0047241102 Loop time of 6.11e-07 on 1 procs for 0 steps with 72 atoms 163.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 24.505519796481230799 found at scale 1 at step number 0 Changing box ... triclinic box = (0.047369892 0.03443137 0.022629086) to (14.997777 8.6821082 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022629086) to (14.997777 8.6389137 5.6531964) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3422547e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.006643682 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1602053e-09) triclinic box = (0.047369892 0.03426007 0.022516503) to (14.997777 8.6389137 5.6250711) with tilt (-1.3355768e-08 0.0066106289 3.1444829e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509446e-05 estimated relative force accuracy = 1.1465176e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 290 Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 290 0 -13.516737 -264.54738 1018.3091 -680.2452 0.01160511 -661.36964 -0.0020235106 -13.516737 -264.54738 1018.3091 -680.2452 0.01160511 -661.36964 -0.0020235106 292 0 -13.516737 -262.39959 1006.0912 -671.26508 0.005960062 -636.45077 0.0060070387 -13.516737 -262.39959 1006.0912 -671.26508 0.005960062 -636.45077 0.0060070387 Loop time of 0.0848185 on 1 procs for 2 steps with 72 atoms 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167366786709 -13.5167368555164 -13.5167368555164 Force two-norm initial, final = 0.97362367 0.94533364 Force max component initial, final = 0.79391425 0.7640055 Final line search alpha, max atom move = 5.1128558e-07 3.90625e-07 Iterations, force evaluations = 2 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079286 | 0.079286 | 0.079286 | 0.0 | 93.48 Bond | 1.5788e-05 | 1.5788e-05 | 1.5788e-05 | 0.0 | 0.02 Kspace | 0.00060751 | 0.00060751 | 0.00060751 | 0.0 | 0.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0019621 | 0.0019621 | 0.0019621 | 0.0 | 2.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2684e-05 | 1.2684e-05 | 1.2684e-05 | 0.0 | 0.01 Other | | 0.002935 | | | 3.46 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159904 ave 159904 max 159904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159904 Ave neighs/atom = 2220.8889 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) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 292 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) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 292 0.0023626551 -13.516737 -262.40148 1006.0877 -671.28629 0.0059599567 -636.45116 0.0060069844 -13.516737 -262.40148 1006.0877 -671.28629 0.0059599567 -636.45116 0.0060069844 309 0.0022411112 -13.516736 -262.78736 1008.586 -673.7814 2.718418e-05 -640.81518 0.00042333012 -13.516736 -262.78736 1008.586 -673.7814 2.718418e-05 -640.81518 0.00042333012 Loop time of 0.106508 on 1 procs for 17 steps with 72 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167368555168 -13.5167363856323 -13.5167361630542 Force two-norm initial, final = 0.010517112 0.0099827611 Force max component initial, final = 0.0023626551 0.0022411112 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10287 | 0.10287 | 0.10287 | 0.0 | 96.58 Bond | 1.6189e-05 | 1.6189e-05 | 1.6189e-05 | 0.0 | 0.02 Kspace | 0.00072192 | 0.00072192 | 0.00072192 | 0.0 | 0.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026123 | 0.0026123 | 0.0026123 | 0.0 | 2.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002897 | | | 0.27 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (0.047146979 0.03422904 0.02253) to (14.922774 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02253) to (14.922774 8.59575 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9550756e-09) triclinic box = (0.047146979 0.034057895 0.02241735) to (14.922774 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18282126 estimated absolute RMS force accuracy = 1.6536135e-05 estimated relative force accuracy = 1.148371e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.040623845 -13.515802 18993.283 21303.754 20735.996 -0.0074210117 -643.85524 -0.0039569008 -13.515802 18993.283 21303.754 20735.996 -0.0074210117 -643.85524 -0.0039569008 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 162164 ave 162164 max 162164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162164 Ave neighs/atom = 2252.2778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047158825 0.034057895 0.02241735) to (14.926524 8.59575 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.02241735) to (14.926524 8.5979097 5.5969323) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1164573e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.00639163 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.9403002e-09) triclinic box = (0.047158825 0.034066452 0.022422982) to (14.926524 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281869 estimated absolute RMS force accuracy = 1.6534768e-05 estimated relative force accuracy = 1.1482761e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.038545381 -13.51589 18004.349 20259.213 19634.893 -0.0029474001 -643.86067 0.001465806 -13.51589 18004.349 20259.213 19634.893 -0.0029474001 -643.86067 0.001465806 Loop time of 1.152e-06 on 1 procs for 0 steps with 72 atoms 173.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161964 ave 161964 max 161964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161964 Ave neighs/atom = 2249.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047170671 0.034066452 0.022422982) to (14.930273 8.5979097 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022422982) to (14.930273 8.6000694 5.5983386) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1167378e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.006393236 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.941039e-09) triclinic box = (0.047170671 0.03407501 0.022428615) to (14.930273 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281611 estimated absolute RMS force accuracy = 1.6533405e-05 estimated relative force accuracy = 1.1481814e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.03646698 -13.515979 17015.121 19218.374 18536.709 0.0053038971 -643.94237 -0.0013841287 -13.515979 17015.121 19218.374 18536.709 0.0053038971 -643.94237 -0.0013841287 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161828 ave 161828 max 161828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161828 Ave neighs/atom = 2247.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047182517 0.03407501 0.022428615) to (14.934023 8.6000694 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022428615) to (14.934023 8.6022292 5.5997448) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1170183e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063948419 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9417777e-09) triclinic box = (0.047182517 0.034083567 0.022434247) to (14.934023 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281353 estimated absolute RMS force accuracy = 1.6532045e-05 estimated relative force accuracy = 1.148087e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.034387042 -13.516062 16030.19 18180.093 17440.806 -0.0011734786 -643.35979 0.008554101 -13.516062 16030.19 18180.093 17440.806 -0.0011734786 -643.35979 0.008554101 Loop time of 8.92e-07 on 1 procs for 0 steps with 72 atoms 224.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161748 Ave neighs/atom = 2246.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047194363 0.034083567 0.022434247) to (14.937772 8.6022292 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.022434247) to (14.937772 8.6043889 5.6011511) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1172989e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063964479 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9425165e-09) triclinic box = (0.047194363 0.034092124 0.02243988) to (14.937772 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18281096 estimated absolute RMS force accuracy = 1.6530688e-05 estimated relative force accuracy = 1.1479928e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.032324052 -13.516141 15048.77 17144.612 16349.927 -0.0048046141 -643.72298 -0.0052588391 -13.516141 15048.77 17144.612 16349.927 -0.0048046141 -643.72298 -0.0052588391 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161612 Ave neighs/atom = 2244.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047206209 0.034092124 0.02243988) to (14.941522 8.6043889 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.02243988) to (14.941522 8.6065487 5.6025574) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1175794e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063980538 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9432553e-09) triclinic box = (0.047206209 0.034100681 0.022445512) to (14.941522 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280839 estimated absolute RMS force accuracy = 1.6529335e-05 estimated relative force accuracy = 1.1478988e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.030264732 -13.51621 14070.225 16112.609 15261.957 0.0015298382 -643.82299 -0.0023705296 -13.51621 14070.225 16112.609 15261.957 0.0015298382 -643.82299 -0.0023705296 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161436 ave 161436 max 161436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161436 Ave neighs/atom = 2242.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047218055 0.034100681 0.022445512) to (14.945271 8.6065487 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022445512) to (14.945271 8.6087084 5.6039636) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1178599e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0063996597 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9439941e-09) triclinic box = (0.047218055 0.034109239 0.022451145) to (14.945271 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280581 estimated absolute RMS force accuracy = 1.6527985e-05 estimated relative force accuracy = 1.147805e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.028199563 -13.516279 13092.693 15082.902 14176.339 -0.0047637637 -643.80734 0.0046696486 -13.516279 13092.693 15082.902 14176.339 -0.0047637637 -643.80734 0.0046696486 Loop time of 7.81e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161316 ave 161316 max 161316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161316 Ave neighs/atom = 2240.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047229901 0.034109239 0.022451145) to (14.949021 8.6087084 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022451145) to (14.949021 8.6108681 5.6053699) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1181404e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064012657 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9447328e-09) triclinic box = (0.047229901 0.034117796 0.022456777) to (14.949021 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280324 estimated absolute RMS force accuracy = 1.6526638e-05 estimated relative force accuracy = 1.1477115e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.026145874 -13.516348 12119.12 14057.521 13093.706 -0.01105233 -642.63129 0.0045621513 -13.516348 12119.12 14057.521 13093.706 -0.01105233 -642.63129 0.0045621513 Loop time of 8.12e-07 on 1 procs for 0 steps with 72 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161188 ave 161188 max 161188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161188 Ave neighs/atom = 2238.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047241747 0.034117796 0.022456777) to (14.95277 8.6108681 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.022456777) to (14.95277 8.6130279 5.6067761) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1184209e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064028716 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9454716e-09) triclinic box = (0.047241747 0.034126353 0.02246241) to (14.95277 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18280067 estimated absolute RMS force accuracy = 1.6525295e-05 estimated relative force accuracy = 1.1476182e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.024101758 -13.5164 11149.59 13035.672 12016.399 0.0029692307 -642.94931 -0.0068185855 -13.5164 11149.59 13035.672 12016.399 0.0029692307 -642.94931 -0.0068185855 Loop time of 8.51e-07 on 1 procs for 0 steps with 72 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161148 ave 161148 max 161148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161148 Ave neighs/atom = 2238.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047253592 0.034126353 0.02246241) to (14.956519 8.6130279 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.02246241) to (14.956519 8.6151876 5.6081824) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.1187014e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064044775 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9462104e-09) triclinic box = (0.047253592 0.03413491 0.022468042) to (14.956519 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.1827981 estimated absolute RMS force accuracy = 1.6523955e-05 estimated relative force accuracy = 1.1475252e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.022057621 -13.516454 10182.283 12015.421 10940.524 -0.00035395861 -643.31001 9.0264938e-05 -13.516454 10182.283 12015.421 10940.524 -0.00035395861 -643.31001 9.0264938e-05 Loop time of 7.51e-07 on 1 procs for 0 steps with 72 atoms 266.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.51e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161108 ave 161108 max 161108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161108 Ave neighs/atom = 2237.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047265438 0.03413491 0.022468042) to (14.960269 8.6151876 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022468042) to (14.960269 8.6173473 5.6095887) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.118982e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064060835 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9469491e-09) triclinic box = (0.047265438 0.034143468 0.022473675) to (14.960269 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279552 estimated absolute RMS force accuracy = 1.6522619e-05 estimated relative force accuracy = 1.1474324e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.020014023 -13.516508 9217.7062 11001.122 9868.2279 -0.0018007869 -642.965 -0.0048039291 -13.516508 9217.7062 11001.122 9868.2279 -0.0018007869 -642.965 -0.0048039291 Loop time of 8.11e-07 on 1 procs for 0 steps with 72 atoms 246.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160960 ave 160960 max 160960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160960 Ave neighs/atom = 2235.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047277284 0.034143468 0.022473675) to (14.964018 8.6173473 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022473675) to (14.964018 8.6195071 5.6109949) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.1192625e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064076894 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9476879e-09) triclinic box = (0.047277284 0.034152025 0.022479307) to (14.964018 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279295 estimated absolute RMS force accuracy = 1.6521286e-05 estimated relative force accuracy = 1.1473398e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.017983105 -13.51655 8257.5062 9988.1988 8798.7583 0.0059416808 -642.87453 0.0061864265 -13.51655 8257.5062 9988.1988 8798.7583 0.0059416808 -642.87453 0.0061864265 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 259.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160860 ave 160860 max 160860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160860 Ave neighs/atom = 2234.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04728913 0.034152025 0.022479307) to (14.967768 8.6195071 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.022479307) to (14.967768 8.6216668 5.6124012) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.119543e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064092954 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9484267e-09) triclinic box = (0.04728913 0.034160582 0.02248494) to (14.967768 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18279038 estimated absolute RMS force accuracy = 1.6519956e-05 estimated relative force accuracy = 1.1472475e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.015957181 -13.516584 7299.5859 8977.9382 7733.8984 -0.0078164153 -642.84455 -0.0045167194 -13.516584 7299.5859 8977.9382 7733.8984 -0.0078164153 -642.84455 -0.0045167194 Loop time of 9.11e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160812 ave 160812 max 160812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160812 Ave neighs/atom = 2233.5 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047300976 0.034160582 0.02248494) to (14.971517 8.6216668 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.02248494) to (14.971517 8.6238265 5.6138075) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.1198235e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064109013 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9491654e-09) triclinic box = (0.047300976 0.034169139 0.022490572) to (14.971517 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278781 estimated absolute RMS force accuracy = 1.651863e-05 estimated relative force accuracy = 1.1471554e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.013934966 -13.516626 6342.9652 7971.1287 6670.0359 -0.011635239 -642.77122 0.0047597318 -13.516626 6342.9652 7971.1287 6670.0359 -0.011635239 -642.77122 0.0047597318 Loop time of 6.41e-07 on 1 procs for 0 steps with 72 atoms 156.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160712 ave 160712 max 160712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160712 Ave neighs/atom = 2232.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047312822 0.034169139 0.022490572) to (14.975267 8.6238265 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022490572) to (14.975267 8.6259863 5.6152137) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.120104e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064125072 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.9499042e-09) triclinic box = (0.047312822 0.034177697 0.022496205) to (14.975267 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278525 estimated absolute RMS force accuracy = 1.6517308e-05 estimated relative force accuracy = 1.1470636e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.011911307 -13.516654 5390.9453 6966.6984 5611.6838 0.0069898503 -642.61142 0.0044134017 -13.516654 5390.9453 6966.6984 5611.6838 0.0069898503 -642.61142 0.0044134017 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160600 ave 160600 max 160600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160600 Ave neighs/atom = 2230.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047324668 0.034177697 0.022496205) to (14.979016 8.6259863 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022496205) to (14.979016 8.628146 5.61662) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1203846e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064141132 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.950643e-09) triclinic box = (0.047324668 0.034186254 0.022501837) to (14.979016 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278268 estimated absolute RMS force accuracy = 1.6515989e-05 estimated relative force accuracy = 1.146972e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0098994747 -13.516677 4440.8836 5965.7739 4555.4841 -1.0750998e-05 -642.51057 0.0058657637 -13.516677 4440.8836 5965.7739 4555.4841 -1.0750998e-05 -642.51057 0.0058657637 Loop time of 9.72e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160512 ave 160512 max 160512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160512 Ave neighs/atom = 2229.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047336514 0.034186254 0.022501837) to (14.982766 8.628146 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.022501837) to (14.982766 8.6303058 5.6180263) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1206651e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.0064157191 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9513817e-09) triclinic box = (0.047336514 0.034194811 0.02250747) to (14.982766 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18278011 estimated absolute RMS force accuracy = 1.6514674e-05 estimated relative force accuracy = 1.1468807e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0078920744 -13.516702 3493.9155 4967.6695 3503.1275 0.0046085936 -642.07367 -0.0039678366 -13.516702 3493.9155 4967.6695 3503.1275 0.0046085936 -642.07367 -0.0039678366 Loop time of 8.42e-07 on 1 procs for 0 steps with 72 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160416 ave 160416 max 160416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160416 Ave neighs/atom = 2228 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04734836 0.034194811 0.02250747) to (14.986515 8.6303058 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.02250747) to (14.986515 8.6324655 5.6194325) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1209456e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006417325 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9521205e-09) triclinic box = (0.04734836 0.034203368 0.022513102) to (14.986515 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277754 estimated absolute RMS force accuracy = 1.6513363e-05 estimated relative force accuracy = 1.1467896e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0058864941 -13.516718 2550.8921 3973.4293 2453.6938 0.0025832562 -641.85654 0.0011645412 -13.516718 2550.8921 3973.4293 2453.6938 0.0025832562 -641.85654 0.0011645412 Loop time of 7.72e-07 on 1 procs for 0 steps with 72 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160312 ave 160312 max 160312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160312 Ave neighs/atom = 2226.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047360206 0.034203368 0.022513102) to (14.990264 8.6324655 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022513102) to (14.990264 8.6346252 5.6208388) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1212261e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.006418931 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.9528593e-09) triclinic box = (0.047360206 0.034211926 0.022518735) to (14.990264 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277498 estimated absolute RMS force accuracy = 1.6512055e-05 estimated relative force accuracy = 1.1466988e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.003884255 -13.516724 1610.5166 2982.1984 1409.1773 -0.013058678 -641.76844 0.0016427219 -13.516724 1610.5166 2982.1984 1409.1773 -0.013058678 -641.76844 0.0016427219 Loop time of 6.71e-07 on 1 procs for 0 steps with 72 atoms 298.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160152 ave 160152 max 160152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160152 Ave neighs/atom = 2224.3333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047372052 0.034211926 0.022518735) to (14.994014 8.6346252 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022518735) to (14.994014 8.636785 5.6222451) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1215066e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064205369 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.953598e-09) triclinic box = (0.047372052 0.034220483 0.022524367) to (14.994014 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18277241 estimated absolute RMS force accuracy = 1.6510751e-05 estimated relative force accuracy = 1.1466082e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.002717133 -13.516734 671.92694 1993.4857 364.88247 0.0054871215 -640.96638 0.0039098955 -13.516734 671.92694 1993.4857 364.88247 0.0054871215 -640.96638 0.0039098955 Loop time of 7.82e-07 on 1 procs for 0 steps with 72 atoms 255.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15480 ave 15480 max 15480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160044 ave 160044 max 160044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 160044 Ave neighs/atom = 2222.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047383898 0.034220483 0.022524367) to (14.997763 8.636785 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.022524367) to (14.997763 8.6389447 5.6236513) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1217871e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064221429 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9543368e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0022411112 -13.516736 -262.78736 1008.586 -673.7814 2.7175991e-05 -640.81518 0.00042334007 -13.516736 -262.78736 1008.586 -673.7814 2.7175991e-05 -640.81518 0.00042334007 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047395744 0.03422904 0.02253) to (15.001513 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.02253) to (15.001513 8.6411044 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064237488 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9550756e-09) triclinic box = (0.047395744 0.034237597 0.022535632) to (15.001513 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276728 estimated absolute RMS force accuracy = 1.6508154e-05 estimated relative force accuracy = 1.1464279e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0020852198 -13.516735 -1194.8206 26.051939 -1710.3201 -0.013545089 -640.75149 0.007995977 -13.516735 -1194.8206 26.051939 -1710.3201 -0.013545089 -640.75149 0.007995977 Loop time of 1.282e-06 on 1 procs for 0 steps with 72 atoms 234.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.282e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159776 ave 159776 max 159776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159776 Ave neighs/atom = 2219.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04740759 0.034237597 0.022535632) to (15.005262 8.6411044 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022535632) to (15.005262 8.6432642 5.6264638) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1223482e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064253547 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9558144e-09) triclinic box = (0.04740759 0.034246155 0.022541265) to (15.005262 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276472 estimated absolute RMS force accuracy = 1.6506862e-05 estimated relative force accuracy = 1.1463381e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0040665617 -13.516723 -2123.3704 -953.45218 -2743.4032 -0.00069195257 -640.69974 -0.00038169912 -13.516723 -2123.3704 -953.45218 -2743.4032 -0.00069195257 -640.69974 -0.00038169912 Loop time of 1.032e-06 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159688 ave 159688 max 159688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159688 Ave neighs/atom = 2217.8889 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047419436 0.034246155 0.022541265) to (15.009012 8.6432642 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022541265) to (15.009012 8.6454239 5.6278701) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1226287e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064269607 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9565531e-09) triclinic box = (0.047419436 0.034254712 0.022546897) to (15.009012 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276216 estimated absolute RMS force accuracy = 1.6505573e-05 estimated relative force accuracy = 1.1462486e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0060347812 -13.516718 -3050.3887 -1930.7312 -3773.5209 -0.0040476713 -640.83512 -0.0050093794 -13.516718 -3050.3887 -1930.7312 -3773.5209 -0.0040476713 -640.83512 -0.0050093794 Loop time of 6.52e-07 on 1 procs for 0 steps with 72 atoms 153.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.52e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159600 ave 159600 max 159600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159600 Ave neighs/atom = 2216.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047431282 0.034254712 0.022546897) to (15.012761 8.6454239 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.022546897) to (15.012761 8.6475836 5.6292764) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1229092e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064285666 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9572919e-09) triclinic box = (0.047431282 0.034263269 0.02255253) to (15.012761 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275959 estimated absolute RMS force accuracy = 1.6504288e-05 estimated relative force accuracy = 1.1461593e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.0080153957 -13.516698 -3974.2505 -2903.9692 -4800.163 -0.011615345 -640.73218 -0.0035684774 -13.516698 -3974.2505 -2903.9692 -4800.163 -0.011615345 -640.73218 -0.0035684774 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159520 ave 159520 max 159520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159520 Ave neighs/atom = 2215.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047443128 0.034263269 0.02255253) to (15.01651 8.6475836 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.02255253) to (15.01651 8.6497434 5.6306826) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1231897e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064301725 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9580307e-09) triclinic box = (0.047443128 0.034271827 0.022558162) to (15.01651 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275703 estimated absolute RMS force accuracy = 1.6503006e-05 estimated relative force accuracy = 1.1460704e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.009979855 -13.516677 -4893.762 -3873.9181 -5825.84 0.0083527479 -640.87732 -0.0040844568 -13.516677 -4893.762 -3873.9181 -5825.84 0.0083527479 -640.87732 -0.0040844568 Loop time of 9.01e-07 on 1 procs for 0 steps with 72 atoms 222.0% 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 | | 9.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159456 ave 159456 max 159456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159456 Ave neighs/atom = 2214.6667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047454974 0.034271827 0.022558162) to (15.02026 8.6497434 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022558162) to (15.02026 8.6519031 5.6320889) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1234702e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064317785 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9587694e-09) triclinic box = (0.047454974 0.034280384 0.022563795) to (15.02026 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275447 estimated absolute RMS force accuracy = 1.6501729e-05 estimated relative force accuracy = 1.1459817e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.011932828 -13.516653 -5813.2552 -4842.5609 -6846.6596 0.0063045112 -640.47518 0.00080567802 -13.516653 -5813.2552 -4842.5609 -6846.6596 0.0063045112 -640.47518 0.00080567802 Loop time of 7.31e-07 on 1 procs for 0 steps with 72 atoms 136.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159448 ave 159448 max 159448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159448 Ave neighs/atom = 2214.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04746682 0.034280384 0.022563795) to (15.024009 8.6519031 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022563795) to (15.024009 8.6540629 5.6334952) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1237508e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064333844 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.9595082e-09) triclinic box = (0.04746682 0.034288941 0.022569427) to (15.024009 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18275191 estimated absolute RMS force accuracy = 1.6500456e-05 estimated relative force accuracy = 1.1458932e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.013896231 -13.516623 -6727.9455 -5806.6173 -7863.9574 -0.0027672081 -640.77658 0.0057555441 -13.516623 -6727.9455 -5806.6173 -7863.9574 -0.0027672081 -640.77658 0.0057555441 Loop time of 7.71e-07 on 1 procs for 0 steps with 72 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159380 ave 159380 max 159380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159380 Ave neighs/atom = 2213.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047478666 0.034288941 0.022569427) to (15.027759 8.6540629 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.022569427) to (15.027759 8.6562226 5.6349014) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1240313e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064349904 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.960247e-09) triclinic box = (0.047478666 0.034297498 0.02257506) to (15.027759 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274935 estimated absolute RMS force accuracy = 1.6499187e-05 estimated relative force accuracy = 1.1458051e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.015849195 -13.516589 -7640.6872 -6767.565 -8879.1403 0.0047305759 -639.80653 -0.0025518252 -13.516589 -7640.6872 -6767.565 -8879.1403 0.0047305759 -639.80653 -0.0025518252 Loop time of 6.01e-07 on 1 procs for 0 steps with 72 atoms 332.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.01e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159296 ave 159296 max 159296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159296 Ave neighs/atom = 2212.4444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047490512 0.034297498 0.02257506) to (15.031508 8.6562226 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.02257506) to (15.031508 8.6583823 5.6363077) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1243118e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064365963 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9609857e-09) triclinic box = (0.047490512 0.034306056 0.022580692) to (15.031508 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274679 estimated absolute RMS force accuracy = 1.6497921e-05 estimated relative force accuracy = 1.1457172e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.017792582 -13.51655 -8550.4252 -7727.4496 -9890.3697 -0.0041979641 -640.00604 0.0011474321 -13.51655 -8550.4252 -7727.4496 -9890.3697 -0.0041979641 -640.00604 0.0011474321 Loop time of 9.32e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159232 ave 159232 max 159232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159232 Ave neighs/atom = 2211.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047502358 0.034306056 0.022580692) to (15.035258 8.6583823 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022580692) to (15.035258 8.6605421 5.637714) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1245923e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064382022 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9617245e-09) triclinic box = (0.047502358 0.034314613 0.022586325) to (15.035258 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274423 estimated absolute RMS force accuracy = 1.649666e-05 estimated relative force accuracy = 1.1456296e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.01973435 -13.516505 -9457.3678 -8683.1693 -10897.993 0.00045181855 -639.80599 -0.008764759 -13.516505 -9457.3678 -8683.1693 -10897.993 0.00045181855 -639.80599 -0.008764759 Loop time of 1.143e-06 on 1 procs for 0 steps with 72 atoms 262.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.143e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159200 ave 159200 max 159200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159200 Ave neighs/atom = 2211.1111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047514204 0.034314613 0.022586325) to (15.039007 8.6605421 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022586325) to (15.039007 8.6627018 5.6391202) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1248728e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064398082 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.9624633e-09) triclinic box = (0.047514204 0.03432317 0.022591957) to (15.039007 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18274167 estimated absolute RMS force accuracy = 1.6495403e-05 estimated relative force accuracy = 1.1455423e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.021677474 -13.516461 -10360.472 -9636.0013 -11904.376 0.0020920054 -638.98726 0.0050016162 -13.516461 -10360.472 -9636.0013 -11904.376 0.0020920054 -638.98726 0.0050016162 Loop time of 7.91e-07 on 1 procs for 0 steps with 72 atoms 252.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159160 ave 159160 max 159160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159160 Ave neighs/atom = 2210.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04752605 0.03432317 0.022591957) to (15.042757 8.6627018 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.022591957) to (15.042757 8.6648615 5.6405265) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1251533e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.0064414141 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.963202e-09) triclinic box = (0.04752605 0.034331727 0.02259759) to (15.042757 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273911 estimated absolute RMS force accuracy = 1.649415e-05 estimated relative force accuracy = 1.1454553e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.023605453 -13.516408 -11261.93 -10586.132 -12907.298 0.0030881374 -639.3002 0.0080140064 -13.516408 -11261.93 -10586.132 -12907.298 0.0030881374 -639.3002 0.0080140064 Loop time of 8.41e-07 on 1 procs for 0 steps with 72 atoms 237.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159104 ave 159104 max 159104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159104 Ave neighs/atom = 2209.7778 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047537896 0.034331727 0.02259759) to (15.046506 8.6648615 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.02259759) to (15.046506 8.6670213 5.6419328) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1254339e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.00644302 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9639408e-09) triclinic box = (0.047537896 0.034340285 0.022603222) to (15.046506 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273656 estimated absolute RMS force accuracy = 1.6492901e-05 estimated relative force accuracy = 1.1453686e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.025535147 -13.516348 -12159.598 -11533.958 -13904.975 0.0050635899 -639.43814 0.0058296957 -13.516348 -12159.598 -11533.958 -13904.975 0.0050635899 -639.43814 0.0058296957 Loop time of 9.42e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159036 ave 159036 max 159036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159036 Ave neighs/atom = 2208.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047549742 0.034340285 0.022603222) to (15.050255 8.6670213 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022603222) to (15.050255 8.669181 5.643339) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1257144e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.006444626 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9646796e-09) triclinic box = (0.047549742 0.034348842 0.022608855) to (15.050255 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.182734 estimated absolute RMS force accuracy = 1.6491657e-05 estimated relative force accuracy = 1.1452822e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.027453511 -13.516286 -13053.847 -12477.84 -14900.511 -0.0014494201 -638.79183 6.6349753e-05 -13.516286 -13053.847 -12477.84 -14900.511 -0.0014494201 -638.79183 6.6349753e-05 Loop time of 9.12e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158876 ave 158876 max 158876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158876 Ave neighs/atom = 2206.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047561588 0.034348842 0.022608855) to (15.054005 8.669181 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022608855) to (15.054005 8.6713407 5.6447453) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1259949e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064462319 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9654183e-09) triclinic box = (0.047561588 0.034357399 0.022614487) to (15.054005 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18273144 estimated absolute RMS force accuracy = 1.6490416e-05 estimated relative force accuracy = 1.145196e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.029377606 -13.516225 -13946.592 -13418.219 -15893.88 -0.0015308533 -637.95823 0.002815112 -13.516225 -13946.592 -13418.219 -15893.88 -0.0015308533 -637.95823 0.002815112 Loop time of 8.32e-07 on 1 procs for 0 steps with 72 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158804 ave 158804 max 158804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158804 Ave neighs/atom = 2205.6111 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047573434 0.034357399 0.022614487) to (15.057754 8.6713407 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.022614487) to (15.057754 8.6735005 5.6461515) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1262754e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064478379 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9661571e-09) triclinic box = (0.047573434 0.034365956 0.02262012) to (15.057754 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272889 estimated absolute RMS force accuracy = 1.648918e-05 estimated relative force accuracy = 1.1451102e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.031294126 -13.51615 -14837.214 -14356.751 -16882.763 -0.00019346138 -638.48528 -0.0033970157 -13.51615 -14837.214 -14356.751 -16882.763 -0.00019346138 -638.48528 -0.0033970157 Loop time of 9.52e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158756 ave 158756 max 158756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158756 Ave neighs/atom = 2204.9444 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.04758528 0.034365956 0.02262012) to (15.061504 8.6735005 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.02262012) to (15.061504 8.6756602 5.6475578) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1265559e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064494438 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9668959e-09) triclinic box = (0.04758528 0.034374514 0.022625752) to (15.061504 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272633 estimated absolute RMS force accuracy = 1.6487948e-05 estimated relative force accuracy = 1.1450246e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.033200615 -13.516074 -15723.22 -15292.438 -17869.311 -0.0063885299 -638.51189 -0.0022643905 -13.516074 -15723.22 -15292.438 -17869.311 -0.0063885299 -638.51189 -0.0022643905 Loop time of 8.71e-07 on 1 procs for 0 steps with 72 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: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158668 ave 158668 max 158668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158668 Ave neighs/atom = 2203.7222 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047597126 0.034374514 0.022625752) to (15.065253 8.6756602 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022625752) to (15.065253 8.6778199 5.6489641) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.1268364e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064510497 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9676347e-09) triclinic box = (0.047597126 0.034383071 0.022631385) to (15.065253 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272378 estimated absolute RMS force accuracy = 1.6486721e-05 estimated relative force accuracy = 1.1449394e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.035101432 -13.515999 -16607.88 -16225.626 -18853.267 -3.2915101e-05 -638.43134 -0.0024908842 -13.515999 -16607.88 -16225.626 -18853.267 -3.2915101e-05 -638.43134 -0.0024908842 Loop time of 8.02e-07 on 1 procs for 0 steps with 72 atoms 249.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.02e-07 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158484 ave 158484 max 158484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158484 Ave neighs/atom = 2201.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047608972 0.034383071 0.022631385) to (15.069003 8.6778199 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022631385) to (15.069003 8.6799797 5.6503703) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.127117e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064526557 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9683734e-09) triclinic box = (0.047608972 0.034391628 0.022637017) to (15.069003 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18272123 estimated absolute RMS force accuracy = 1.6485498e-05 estimated relative force accuracy = 1.1448545e-06 KSpace vectors: actual max1d max3d = 53 3 171 kxmax kymax kzmax = 3 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.037010686 -13.515915 -17490.129 -17154.882 -19832.9 0.0018907749 -638.76405 0.00581485 -13.515915 -17490.129 -17154.882 -19832.9 0.0018907749 -638.76405 0.00581485 Loop time of 1.252e-06 on 1 procs for 0 steps with 72 atoms 399.4% 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 | | 1.252e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158388 ave 158388 max 158388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158388 Ave neighs/atom = 2199.8333 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (0.047620818 0.034391628 0.022637017) to (15.072752 8.6799797 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.022637017) to (15.072752 8.6821394 5.6517766) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.1273975e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064542616 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.9691122e-09) triclinic box = (0.047620818 0.034400185 0.02264265) to (15.072752 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18271867 estimated absolute RMS force accuracy = 1.6484279e-05 estimated relative force accuracy = 1.1447698e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 309 Time step : 0.00025 Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0.038902318 -13.515825 -18369.094 -18081.893 -20810.44 -0.0023608558 -638.67348 0.00056623139 -13.515825 -18369.094 -18081.893 -20810.44 -0.0023608558 -638.67348 0.00056623139 Loop time of 1.213e-06 on 1 procs for 0 steps with 72 atoms 247.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.213e-06 | | |100.00 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14616 ave 14616 max 14616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 158340 ave 158340 max 158340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158340 Ave neighs/atom = 2199.1667 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 24.005743478826662596 found at scale 1 at step number 0 Changing box ... triclinic box = (0.047383898 0.034400185 0.02264265) to (14.997763 8.6821394 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02264265) to (14.997763 8.6389447 5.6531829) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.127678e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064558675 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.969851e-09) triclinic box = (0.047383898 0.03422904 0.02253) to (14.997763 8.6389447 5.6250576) with tilt (-1.1220677e-08 0.0064237488 2.9550756e-09) Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276985 estimated absolute RMS force accuracy = 1.6509451e-05 estimated relative force accuracy = 1.1465179e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up cg style minimization ... Unit style : metal Current step : 309 Per MPI rank memory allocation (min/avg/max) = 15.36 | 15.36 | 15.36 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 309 0 -13.516736 -262.78736 1008.586 -673.7814 2.717683e-05 -640.81518 0.00042335601 -13.516736 -262.78736 1008.586 -673.7814 2.717683e-05 -640.81518 0.00042335601 311 0 -13.516737 -258.5887 983.3208 -655.25004 0.0060846915 -591.01937 0.0014809277 -13.516737 -258.5887 983.3208 -655.25004 0.0060846915 -591.01937 0.0014809277 Loop time of 0.116884 on 1 procs for 2 steps with 72 atoms 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -13.5167361630541 -13.5167370911303 -13.5167370911303 Force two-norm initial, final = 0.95048856 0.89411105 Force max component initial, final = 0.76924309 0.70947529 Final line search alpha, max atom move = 1.1011659e-06 7.8125e-07 Iterations, force evaluations = 2 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10939 | 0.10939 | 0.10939 | 0.0 | 93.59 Bond | 2.093e-05 | 2.093e-05 | 2.093e-05 | 0.0 | 0.02 Kspace | 0.0032068 | 0.0032068 | 0.0032068 | 0.0 | 2.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 1.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.9637e-05 | 1.9637e-05 | 1.9637e-05 | 0.0 | 0.02 Other | | 0.002455 | | | 2.10 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159896 ave 159896 max 159896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159896 Ave neighs/atom = 2220.7778 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) = 0.18276984 estimated absolute RMS force accuracy = 1.650946e-05 estimated relative force accuracy = 1.1465185e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Setting up fire style minimization ... Unit style : metal Current step : 311 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) = 14.23 | 14.23 | 14.23 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 311 0.0025824302 -13.516737 -258.58938 983.31957 -655.25741 0.0060847271 -591.01969 0.0014808247 -13.516737 -258.58938 983.31957 -655.25741 0.0060847271 -591.01969 0.0014808247 334 0.002322897 -13.516736 -259.09654 989.25714 -661.82056 0.0056149037 -599.26286 -0.0006411696 -13.516736 -259.09654 989.25714 -661.82056 0.0056149037 -599.26286 -0.0006411696 Loop time of 0.153125 on 1 procs for 23 steps with 72 atoms 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -13.5167370911309 -13.5167364004501 -13.5167364720547 Force two-norm initial, final = 0.011541794 0.009952165 Force max component initial, final = 0.0025824302 0.002322897 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14778 | 0.14778 | 0.14778 | 0.0 | 96.51 Bond | 2.8696e-05 | 2.8696e-05 | 2.8696e-05 | 0.0 | 0.02 Kspace | 0.0010727 | 0.0010727 | 0.0010727 | 0.0 | 0.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037778 | 0.0037778 | 0.0037778 | 0.0 | 2.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004671 | | | 0.31 Nlocal: 72 ave 72 max 72 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15192 ave 15192 max 15192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 159880 ave 159880 max 159880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159880 Ave neighs/atom = 2220.5556 Ave special neighs/atom = 0.66666667 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (14.9503219363232, 0.0, 0.0) Angstrom Relaxed b = (-1.12103426034157e-08, 8.60484253531883, 0.0) Angstrom Relaxed c = (0.00604998930827354, 3.03685327589144e-09, 5.60247239518343) Angstrom Energy per atom = -13.5167364720547 eV/atom ====================================== 14.9503219363232 8.60484253531883 5.60247239518343 -1.12103426034157e-08 0.00604998930827354 3.03685327589144e-09 -13.5167364720547 System init for write_data ... Ewald initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.18276984 estimated absolute RMS force accuracy = 1.650946e-05 estimated relative force accuracy = 1.1465185e-06 KSpace vectors: actual max1d max3d = 64 4 364 kxmax kymax kzmax = 4 2 2 Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule Total wall time: 0:00:06 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