model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: 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_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 1512 atoms scanning bonds ... 6 = max bonds/atom scanning angles ... 15 = max angles/atom scanning dihedrals ... 34 = max dihedrals/atom reading bonds ... 2160 bonds reading angles ... 5616 angles reading dihedrals ... 12960 dihedrals Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 54 = max # of 1-4 neighbors 37 = max # of special neighbors special bonds CPU = 0.002 seconds read_data CPU = 0.106 seconds Changing box ... triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) 1512 atoms in group sm_charged Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 1 special bond factors coul: 0 0 1 6 = max # of 1-2 neighbors 13 = max # of 1-3 neighbors 37 = max # of special neighbors special bonds CPU = 0.001 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.7487615 -9.0153 -29.9182) to (7.7487615 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.9182) to (7.7487615 8.9702235 29.9182) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7487615 -8.9702235 -29.768609) to (7.7487615 8.9702235 29.768609) with tilt (0 0 0) CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_232384752957_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) PPPM initialization ... WARNING: System is not charge neutral, net charge = -0.072 (src/kspace.cpp:327) using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030888 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032674627 estimated relative force accuracy = 9.8398669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic 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 = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/coul/long, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 24.217299 -6.8927805 149969.01 99203.107 228806.72 -23183.895 58092.296 -81427.695 -158.9513 148007.91 97905.855 225814.67 -22880.725 57332.639 -80362.887 Loop time of 2.565e-06 on 1 procs for 0 steps with 1512 atoms 117.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.565e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797250 ave 797250 max 797250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797250 Ave neighs/atom = 527.28175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7507084 -8.9702235 -29.768609) to (7.7507084 8.9702235 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.768609) to (7.7507084 8.9724773 29.768609) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7507084 -8.9724773 -29.776089) to (7.7507084 8.9724773 29.776089) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029567 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032698059 estimated relative force accuracy = 9.8469235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 24.138375 -6.8935943 147851.09 97163.024 226448.69 -23160.245 57851.826 -81166.148 -158.97006 145917.68 95892.449 223487.48 -22857.385 57095.313 -80104.76 Loop time of 1.352e-06 on 1 procs for 0 steps with 1512 atoms 369.8% 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 | | 1.352e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796338 ave 796338 max 796338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796338 Ave neighs/atom = 526.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7526554 -8.9724773 -29.776089) to (7.7526554 8.9724773 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.776089) to (7.7526554 8.9747312 29.776089) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7526554 -8.9747312 -29.783568) to (7.7526554 8.9747312 29.783568) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028246 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032721505 estimated relative force accuracy = 9.8539839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 24.059729 -6.8943981 145735.89 95124.979 224095.28 -23137.152 57611.733 -80905.582 -158.9886 143830.14 93881.055 221164.84 -22834.594 56858.36 -79847.601 Loop time of 8.91e-07 on 1 procs for 0 steps with 1512 atoms 336.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795870 ave 795870 max 795870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795870 Ave neighs/atom = 526.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7546023 -8.9747312 -29.783568) to (7.7546023 8.9747312 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.783568) to (7.7546023 8.976985 29.783568) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7546023 -8.976985 -29.791048) to (7.7546023 8.976985 29.791048) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026926 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032744963 estimated relative force accuracy = 9.8610482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.981361 -6.8951913 143623.75 93089.466 221745.58 -23114.249 57372.841 -80646.058 -159.00689 141745.62 91872.16 218845.88 -22811.99 56622.591 -79591.471 Loop time of 8.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795108 ave 795108 max 795108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795108 Ave neighs/atom = 525.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7565492 -8.976985 -29.791048) to (7.7565492 8.976985 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.791048) to (7.7565492 8.9792388 29.791048) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7565492 -8.9792388 -29.798527) to (7.7565492 8.9792388 29.798527) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025606 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032768433 estimated relative force accuracy = 9.8681164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.90327 -6.8959741 141514.31 91056.179 219400.31 -23091.654 57135.089 -80387.575 -159.02494 139663.77 89865.462 216531.27 -22789.691 56387.948 -79336.368 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14390 ave 14390 max 14390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794322 ave 794322 max 794322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794322 Ave neighs/atom = 525.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7584961 -8.9792388 -29.798527) to (7.7584961 8.9792388 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.798527) to (7.7584961 8.9814926 29.798527) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7584961 -8.9814926 -29.806007) to (7.7584961 8.9814926 29.806007) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024286 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032791917 estimated relative force accuracy = 9.8751884e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.825453 -6.8967459 139407.59 89025.436 217059.26 -23069.323 56898.364 -80129.861 -159.04274 137584.59 87861.275 214220.83 -22767.651 56154.319 -79082.024 Loop time of 1.122e-06 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793698 ave 793698 max 793698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793698 Ave neighs/atom = 524.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7604431 -8.9814926 -29.806007) to (7.7604431 8.9814926 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.806007) to (7.7604431 8.9837464 29.806007) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.7604431 -8.9837464 -29.813486) to (7.7604431 8.9837464 29.813486) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022966 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032815413 estimated relative force accuracy = 9.8822642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.747912 -6.8975069 137303.82 86997.167 214722.63 -23047.167 56662.637 -79873.135 -159.06029 135508.34 85859.528 211914.76 -22745.785 55921.675 -78828.655 Loop time of 1.082e-06 on 1 procs for 0 steps with 1512 atoms 462.1% 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 | | 1.082e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793164 ave 793164 max 793164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793164 Ave neighs/atom = 524.57937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76239 -8.9837464 -29.813486) to (7.76239 8.9837464 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.813486) to (7.76239 8.9860003 29.813486) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.76239 -8.9860003 -29.820966) to (7.76239 8.9860003 29.820966) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021646 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032838922 estimated relative force accuracy = 9.889344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.670643 -6.8982562 135203.91 84972.276 212390.27 -23024.687 56427.919 -79617.216 -159.07757 133435.89 83861.116 209612.9 -22723.6 55690.026 -78576.083 Loop time of 1.152e-06 on 1 procs for 0 steps with 1512 atoms 347.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791958 ave 791958 max 791958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791958 Ave neighs/atom = 523.78175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7643369 -8.9860003 -29.820966) to (7.7643369 8.9860003 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.820966) to (7.7643369 8.9882541 29.820966) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7643369 -8.9882541 -29.828445) to (7.7643369 8.9882541 29.828445) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020327 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032862444 estimated relative force accuracy = 9.8964275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.593648 -6.8989954 133106.33 82949.295 210062.44 -23003.062 56194.125 -79362.231 -159.09461 131365.73 81864.589 207315.51 -22702.257 55459.29 -78324.432 Loop time of 1.393e-06 on 1 procs for 0 steps with 1512 atoms 502.5% 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 | | 1.393e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791862 ave 791862 max 791862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791862 Ave neighs/atom = 523.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7662838 -8.9882541 -29.828445) to (7.7662838 8.9882541 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.828445) to (7.7662838 8.9905079 29.828445) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7662838 -8.9905079 -29.835925) to (7.7662838 8.9905079 29.835925) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019008 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032885979 estimated relative force accuracy = 9.903515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.516922 -6.8997235 131011.93 80928.239 207739.33 -22981.496 55961.635 -79108.138 -159.11141 129298.73 79869.962 205022.78 -22680.973 55229.84 -78073.662 Loop time of 1.463e-06 on 1 procs for 0 steps with 1512 atoms 273.4% 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 | | 1.463e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791394 ave 791394 max 791394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791394 Ave neighs/atom = 523.40873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7682308 -8.9905079 -29.835925) to (7.7682308 8.9905079 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.835925) to (7.7682308 8.9927617 29.835925) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7682308 -8.9927617 -29.843405) to (7.7682308 8.9927617 29.843405) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017689 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032909527 estimated relative force accuracy = 9.9106062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.44047 -6.9004406 128919.93 78910.023 205420.02 -22960.047 55730.155 -78854.807 -159.12794 127234.08 77878.138 202733.8 -22659.805 55001.387 -77823.643 Loop time of 1.272e-06 on 1 procs for 0 steps with 1512 atoms 393.1% 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 | | 1.272e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14380 ave 14380 max 14380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788184 ave 788184 max 788184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788184 Ave neighs/atom = 521.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7701777 -8.9927617 -29.843405) to (7.7701777 8.9927617 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.843405) to (7.7701777 8.9950156 29.843405) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7701777 -8.9950156 -29.850884) to (7.7701777 8.9950156 29.850884) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901637 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032933087 estimated relative force accuracy = 9.9177014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.364285 -6.9011482 126830.62 76893.62 203104.74 -22939.111 55499.577 -78602.543 -159.14426 125172.09 75888.102 200448.79 -22639.143 54773.824 -77574.679 Loop time of 1.263e-06 on 1 procs for 0 steps with 1512 atoms 475.1% 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 | | 1.263e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14218 ave 14218 max 14218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787428 ave 787428 max 787428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787428 Ave neighs/atom = 520.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7721246 -8.9950156 -29.850884) to (7.7721246 8.9950156 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.850884) to (7.7721246 8.9972694 29.850884) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7721246 -8.9972694 -29.858364) to (7.7721246 8.9972694 29.858364) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015052 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003295666 estimated relative force accuracy = 9.9248004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.288367 -6.9018449 124744.15 74879.695 200793.63 -22918.442 55269.96 -78351.117 -159.16033 123112.91 73900.513 198167.91 -22618.743 54547.209 -77326.54 Loop time of 1.042e-06 on 1 procs for 0 steps with 1512 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.042e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14218 ave 14218 max 14218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787140 ave 787140 max 787140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787140 Ave neighs/atom = 520.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7740715 -8.9972694 -29.858364) to (7.7740715 8.9972694 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.858364) to (7.7740715 8.9995232 29.858364) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7740715 -8.9995232 -29.865843) to (7.7740715 8.9995232 29.865843) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013734 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032980246 estimated relative force accuracy = 9.9319033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.212717 -6.9025307 122660.54 72868.136 198486.77 -22897.997 55041.342 -78100.609 -159.17614 121056.54 71915.259 195891.21 -22598.566 54321.581 -77079.308 Loop time of 1.744e-06 on 1 procs for 0 steps with 1512 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 | | 1.744e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786750 ave 786750 max 786750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786750 Ave neighs/atom = 520.3373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7760185 -8.9995232 -29.865843) to (7.7760185 8.9995232 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.865843) to (7.7760185 9.0017771 29.865843) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7760185 -9.0017771 -29.873323) to (7.7760185 9.0017771 29.873323) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012416 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033003845 estimated relative force accuracy = 9.93901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.137332 -6.9032059 120579.8 70859.009 196184.07 -22877.758 54813.662 -77851.012 -159.19171 119003.01 69932.404 193618.62 -22578.591 54096.878 -76832.975 Loop time of 1.363e-06 on 1 procs for 0 steps with 1512 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 | | 1.363e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785388 ave 785388 max 785388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785388 Ave neighs/atom = 519.43651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7779654 -9.0017771 -29.873323) to (7.7779654 9.0017771 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.873323) to (7.7779654 9.0040309 29.873323) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7779654 -9.0040309 -29.880802) to (7.7779654 9.0040309 29.880802) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011098 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033027457 estimated relative force accuracy = 9.9461205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 23.062214 -6.9038695 118502 68852.291 193886.57 -22857.746 54587.017 -77602.538 -159.20701 116952.38 67951.928 191351.16 -22558.842 53873.197 -76587.751 Loop time of 1.293e-06 on 1 procs for 0 steps with 1512 atoms 309.4% 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 | | 1.293e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784398 ave 784398 max 784398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784398 Ave neighs/atom = 518.78175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7799123 -9.0040309 -29.880802) to (7.7799123 9.0040309 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.880802) to (7.7799123 9.0062847 29.880802) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7799123 -9.0062847 -29.888282) to (7.7799123 9.0062847 29.888282) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900978 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033051081 estimated relative force accuracy = 9.953235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.98736 -6.9045232 116427.07 66847.897 191592.51 -22837.897 54361.202 -77354.726 -159.22209 114904.58 65973.745 189087.1 -22539.252 53650.335 -76343.179 Loop time of 1.383e-06 on 1 procs for 0 steps with 1512 atoms 289.2% 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 | | 1.383e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783834 ave 783834 max 783834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783834 Ave neighs/atom = 518.40873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7818592 -9.0062847 -29.888282) to (7.7818592 9.0062847 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.888282) to (7.7818592 9.0085385 29.888282) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7818592 -9.0085385 -29.895761) to (7.7818592 9.0085385 29.895761) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008463 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033074719 estimated relative force accuracy = 9.9603533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.912769 -6.9051658 114355.13 64846.438 189302.42 -22818.277 54136.519 -77107.515 -159.23691 112859.73 63998.458 186826.96 -22519.888 53428.59 -76099.201 Loop time of 1.844e-06 on 1 procs for 0 steps with 1512 atoms 325.4% 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 | | 1.844e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782892 ave 782892 max 782892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782892 Ave neighs/atom = 517.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7838062 -9.0085385 -29.895761) to (7.7838062 9.0085385 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.895761) to (7.7838062 9.0107924 29.895761) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7838062 -9.0107924 -29.903241) to (7.7838062 9.0107924 29.903241) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007145 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033098369 estimated relative force accuracy = 9.9674754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.838437 -6.9057981 112285.69 62846.789 187016.7 -22798.922 53912.825 -76861.599 -159.25149 110817.36 62024.959 184571.13 -22500.787 53207.822 -75856.5 Loop time of 1.362e-06 on 1 procs for 0 steps with 1512 atoms 220.3% 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 | | 1.362e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14203 ave 14203 max 14203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781884 ave 781884 max 781884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781884 Ave neighs/atom = 517.11905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7857531 -9.0107924 -29.903241) to (7.7857531 9.0107924 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.903241) to (7.7857531 9.0130462 29.903241) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7857531 -9.0130462 -29.91072) to (7.7857531 9.0130462 29.91072) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29005828 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033122032 estimated relative force accuracy = 9.9746014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.76437 -6.9064201 110219.1 60849.523 184734.85 -22779.835 53690.027 -76616.316 -159.26583 108777.79 60053.81 182319.12 -22481.949 52987.937 -75614.424 Loop time of 1.193e-06 on 1 procs for 0 steps with 1512 atoms 251.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.193e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14198 ave 14198 max 14198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781344 ave 781344 max 781344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781344 Ave neighs/atom = 516.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7877 -9.0130462 -29.91072) to (7.7877 9.0130462 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.91072) to (7.7877 9.0153 29.91072) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7877 -9.0153 -29.9182) to (7.7877 9.0153 29.9182) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29004512 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033145707 estimated relative force accuracy = 9.9817313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.690561 -6.9070311 108155.22 58854.672 182457.42 -22761.002 53468.195 -76371.641 -159.27992 106740.9 58085.045 180071.47 -22463.362 52769.006 -75372.949 Loop time of 1.112e-06 on 1 procs for 0 steps with 1512 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780618 ave 780618 max 780618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780618 Ave neighs/atom = 516.28175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7896469 -9.0153 -29.9182) to (7.7896469 9.0153 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.9182) to (7.7896469 9.0175538 29.9182) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7896469 -9.0175538 -29.92568) to (7.7896469 9.0175538 29.92568) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29003195 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033169396 estimated relative force accuracy = 9.988865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.617012 -6.9076313 106094.16 56862.088 180183.79 -22742.434 53247.383 -76128.039 -159.29376 104706.8 56118.517 177827.57 -22445.038 52551.081 -75132.533 Loop time of 1.222e-06 on 1 procs for 0 steps with 1512 atoms 245.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780360 ave 780360 max 780360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780360 Ave neighs/atom = 516.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7915938 -9.0175538 -29.92568) to (7.7915938 9.0175538 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.92568) to (7.7915938 9.0198076 29.92568) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7915938 -9.0198076 -29.933159) to (7.7915938 9.0198076 29.933159) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29001879 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033193097 estimated relative force accuracy = 9.9960026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.54372 -6.9082206 104036.12 54871.926 177914.48 -22724.084 53027.503 -75885.27 -159.30735 102675.67 54154.38 175587.94 -22426.927 52334.076 -74892.939 Loop time of 1.563e-06 on 1 procs for 0 steps with 1512 atoms 383.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.563e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779364 ave 779364 max 779364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779364 Ave neighs/atom = 515.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7935408 -9.0198076 -29.933159) to (7.7935408 9.0198076 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.933159) to (7.7935408 9.0220615 29.933159) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7935408 -9.0220615 -29.940639) to (7.7935408 9.0220615 29.940639) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29000563 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033216811 estimated relative force accuracy = 1.0003144e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.470686 -6.9087998 101980.73 52884.47 175649.52 -22706.202 52808.504 -75643.373 -159.32071 100647.16 52192.914 173352.6 -22409.279 52117.941 -74654.205 Loop time of 1.233e-06 on 1 procs for 0 steps with 1512 atoms 243.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.233e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779250 ave 779250 max 779250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779250 Ave neighs/atom = 515.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7954877 -9.0220615 -29.940639) to (7.7954877 9.0220615 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.940639) to (7.7954877 9.0243153 29.940639) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7954877 -9.0243153 -29.948118) to (7.7954877 9.0243153 29.948118) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28999247 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033240538 estimated relative force accuracy = 1.0010289e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.39791 -6.9093678 99928.226 50899.097 173388.63 -22688.293 52590.52 -75402.483 -159.33381 98621.491 50233.504 171121.27 -22391.605 51902.808 -74416.464 Loop time of 1.232e-06 on 1 procs for 0 steps with 1512 atoms 324.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778440 ave 778440 max 778440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778440 Ave neighs/atom = 514.84127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7974346 -9.0243153 -29.948118) to (7.7974346 9.0243153 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.948118) to (7.7974346 9.0265691 29.948118) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7974346 -9.0265691 -29.955598) to (7.7974346 9.0265691 29.955598) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28997931 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033264278 estimated relative force accuracy = 1.0017439e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 22.325387 -6.9099255 97878.472 48915.94 171131.49 -22670.681 52373.437 -75162.299 -159.34667 96598.541 48276.279 168893.65 -22374.222 51688.563 -74179.421 Loop time of 1.573e-06 on 1 procs for 0 steps with 1512 atoms 317.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.573e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14183 ave 14183 max 14183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778068 ave 778068 max 778068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778068 Ave neighs/atom = 514.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7993816 -9.0265691 -29.955598) to (7.7993816 9.0265691 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.955598) to (7.7993816 9.028823 29.955598) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.7993816 -9.028823 -29.963077) to (7.7993816 9.028823 29.963077) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29123297 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00029960402 estimated relative force accuracy = 9.0224861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 22.253122 -6.9104719 95831.554 46935.349 168878.59 -22653.24 52157.058 -74923.131 -159.35927 94578.391 46321.588 166670.21 -22357.01 51475.014 -73943.382 Loop time of 1.874e-06 on 1 procs for 0 steps with 1512 atoms 373.5% 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 | | 1.874e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777606 ave 777606 max 777606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777606 Ave neighs/atom = 514.28968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8013285 -9.028823 -29.963077) to (7.8013285 9.028823 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.963077) to (7.8013285 9.0310768 29.963077) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8013285 -9.0310768 -29.970557) to (7.8013285 9.0310768 29.970557) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29121988 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00029981814 estimated relative force accuracy = 9.0289342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 22.181107 -6.9110082 93787.271 44956.894 166629.45 -22635.975 51941.921 -74684.624 -159.37164 92560.84 44369.005 164450.48 -22339.97 51262.69 -73707.993 Loop time of 2.014e-06 on 1 procs for 0 steps with 1512 atoms 446.9% 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 | | 2.014e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776970 ave 776970 max 776970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776970 Ave neighs/atom = 513.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8032754 -9.0310768 -29.970557) to (7.8032754 9.0310768 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.970557) to (7.8032754 9.0333306 29.970557) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8032754 -9.0333306 -29.978036) to (7.8032754 9.0333306 29.978036) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29120679 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030003238 estimated relative force accuracy = 9.035386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 22.109346 -6.9115339 91745.747 42980.773 164384.57 -22618.804 51727.802 -74446.768 -159.38376 90546.012 42418.725 162234.96 -22323.024 51051.371 -73473.248 Loop time of 1.383e-06 on 1 procs for 0 steps with 1512 atoms 289.2% 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 | | 1.383e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776742 ave 776742 max 776742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776742 Ave neighs/atom = 513.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8052223 -9.0333306 -29.978036) to (7.8052223 9.0333306 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.978036) to (7.8052223 9.0355844 29.978036) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8052223 -9.0355844 -29.985516) to (7.8052223 9.0355844 29.985516) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2911937 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030024674 estimated relative force accuracy = 9.0418414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 22.037836 -6.9120478 89707.29 41007.173 162144.02 -22602.053 51514.226 -74209.818 -159.39561 88534.212 40470.933 160023.71 -22306.492 50840.588 -73239.396 Loop time of 1.733e-06 on 1 procs for 0 steps with 1512 atoms 288.5% 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 | | 1.733e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14168 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775998 ave 775998 max 775998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775998 Ave neighs/atom = 513.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8071692 -9.0355844 -29.985516) to (7.8071692 9.0355844 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.985516) to (7.8071692 9.0378383 29.985516) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8071692 -9.0378383 -29.992995) to (7.8071692 9.0378383 29.992995) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29118061 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030046122 estimated relative force accuracy = 9.0483004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.966576 -6.9125526 87671.631 39035.517 159906.89 -22585.312 51301.735 -73973.717 -159.40725 86525.172 38525.06 157815.83 -22289.97 50630.876 -73006.383 Loop time of 1.813e-06 on 1 procs for 0 steps with 1512 atoms 220.6% 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 | | 1.813e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775212 ave 775212 max 775212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775212 Ave neighs/atom = 512.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8091162 -9.0378383 -29.992995) to (7.8091162 9.0378383 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -29.992995) to (7.8091162 9.0400921 29.992995) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8091162 -9.0400921 -30.000475) to (7.8091162 9.0400921 30.000475) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.28990041 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00033406987 estimated relative force accuracy = 1.0060415e-06 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_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 21.895565 -6.913046 85638.349 37066.835 157674.27 -22568.935 51090.214 -73738.299 -159.41863 84518.479 36582.122 155612.4 -22273.807 50422.12 -72774.043 Loop time of 2.034e-06 on 1 procs for 0 steps with 1512 atoms 245.8% 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 | | 2.034e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14158 ave 14158 max 14158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774570 ave 774570 max 774570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774570 Ave neighs/atom = 512.28175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8110631 -9.0400921 -30.000475) to (7.8110631 9.0400921 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.000475) to (7.8110631 9.0423459 30.000475) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.8110631 -9.0423459 -30.007955) to (7.8110631 9.0423459 30.007955) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29115444 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030089055 estimated relative force accuracy = 9.0612295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.824801 -6.9135297 83607.739 35099.625 155445.08 -22552.756 50879.605 -73503.956 -159.42978 82514.423 34640.637 153412.37 -22257.839 50214.266 -72542.765 Loop time of 1.423e-06 on 1 procs for 0 steps with 1512 atoms 281.1% 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 | | 1.423e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774288 ave 774288 max 774288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774288 Ave neighs/atom = 512.09524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.81301 -9.0423459 -30.007955) to (7.81301 9.0423459 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.007955) to (7.81301 9.0445997 30.007955) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.81301 -9.0445997 -30.015434) to (7.81301 9.0445997 30.015434) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29114135 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030110539 estimated relative force accuracy = 9.0676995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.754287 -6.9140023 81579.895 33134.899 153219.84 -22536.781 50670.019 -73270.353 -159.44068 80513.097 32701.603 151216.22 -22242.073 50007.421 -72312.216 Loop time of 2.043e-06 on 1 procs for 0 steps with 1512 atoms 342.6% 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 | | 2.043e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773934 ave 773934 max 773934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773934 Ave neighs/atom = 511.86111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.814957 -9.0445997 -30.015434) to (7.814957 9.0445997 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.015434) to (7.814957 9.0468535 30.015434) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.814957 -9.0468535 -30.022914) to (7.814957 9.0468535 30.022914) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29112827 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030132036 estimated relative force accuracy = 9.0741731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.684021 -6.9144637 79554.989 31172.583 150998.93 -22520.934 50461.313 -73037.565 -159.45132 78514.67 30764.947 149024.35 -22226.434 49801.444 -72082.473 Loop time of 1.593e-06 on 1 procs for 0 steps with 1512 atoms 251.1% 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 | | 1.593e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773064 ave 773064 max 773064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773064 Ave neighs/atom = 511.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8169039 -9.0468535 -30.022914) to (7.8169039 9.0468535 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.022914) to (7.8169039 9.0491074 30.022914) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8169039 -9.0491074 -30.030393) to (7.8169039 9.0491074 30.030393) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29111519 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030153545 estimated relative force accuracy = 9.0806504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.614004 -6.9149149 77532.63 29212.528 148782.4 -22505.415 50253.402 -72805.823 -159.46173 76518.756 28830.524 146836.81 -22211.118 49596.252 -71853.761 Loop time of 1.693e-06 on 1 procs for 0 steps with 1512 atoms 295.3% 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 | | 1.693e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772560 ave 772560 max 772560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772560 Ave neighs/atom = 510.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8188508 -9.0491074 -30.030393) to (7.8188508 9.0491074 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.030393) to (7.8188508 9.0513612 30.030393) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8188508 -9.0513612 -30.037873) to (7.8188508 9.0513612 30.037873) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29110211 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030175066 estimated relative force accuracy = 9.0871314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.544228 -6.9153558 75512.951 27254.598 146569 -22490.071 50046.486 -72574.643 -159.4719 74525.488 26898.197 144652.36 -22195.974 49392.041 -71625.604 Loop time of 1.102e-06 on 1 procs for 0 steps with 1512 atoms 272.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772260 ave 772260 max 772260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772260 Ave neighs/atom = 510.75397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8207977 -9.0513612 -30.037873) to (7.8207977 9.0513612 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.037873) to (7.8207977 9.053615 30.037873) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8207977 -9.053615 -30.045352) to (7.8207977 9.053615 30.045352) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29108904 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030196599 estimated relative force accuracy = 9.093616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.474696 -6.9157855 73496.325 25299.114 144359.66 -22474.726 49840.345 -72344.242 -159.4818 72535.233 24968.284 142471.91 -22180.83 49188.596 -71398.215 Loop time of 1.333e-06 on 1 procs for 0 steps with 1512 atoms 375.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.333e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771294 ave 771294 max 771294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771294 Ave neighs/atom = 510.11508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8227446 -9.053615 -30.045352) to (7.8227446 9.053615 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.045352) to (7.8227446 9.0558688 30.045352) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8227446 -9.0558688 -30.052832) to (7.8227446 9.0558688 30.052832) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29107596 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030218144 estimated relative force accuracy = 9.1001042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.405407 -6.9162049 71482.488 23346.093 142154.28 -22460.021 49635.463 -72114.878 -159.49148 70547.731 23040.802 140295.37 -22166.317 48986.393 -71171.851 Loop time of 2.285e-06 on 1 procs for 0 steps with 1512 atoms 262.6% 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 | | 2.285e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13973 ave 13973 max 13973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771120 ave 771120 max 771120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771120 Ave neighs/atom = 510 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8246916 -9.0558688 -30.052832) to (7.8246916 9.0558688 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.052832) to (7.8246916 9.0581227 30.052832) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8246916 -9.0581227 -30.060311) to (7.8246916 9.0581227 30.060311) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29106289 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00030239701 estimated relative force accuracy = 9.1065961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.336361 -6.9166146 69470.769 21394.886 139952.67 -22445.336 49431.133 -71886.079 -159.50092 68562.319 21115.111 138122.54 -22151.824 48784.735 -70946.044 Loop time of 1.143e-06 on 1 procs for 0 steps with 1512 atoms 350.0% 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 | | 1.143e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13958 ave 13958 max 13958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770874 ave 770874 max 770874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770874 Ave neighs/atom = 509.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8266385 -9.0581227 -30.060311) to (7.8266385 9.0581227 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.060311) to (7.8266385 9.0603765 30.060311) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104982 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003026127 estimated relative force accuracy = 9.1130916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.84 | 36.84 | 36.84 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 0 21.267555 -6.9170129 67461.882 19446.19 137754.9 -22430.837 49227.788 -71658.006 -159.51011 66579.701 19191.898 135953.51 -22137.515 48584.05 -70720.953 Loop time of 1.292e-06 on 1 procs for 0 steps with 1512 atoms 464.4% 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 | | 1.292e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13958 ave 13958 max 13958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770622 ave 770622 max 770622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770622 Ave neighs/atom = 509.67063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 73908.37127081232029 found at scale 1.0049999999999998934 at step number 20 Changing box ... triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) triclinic box = (-7.8266385 -9.0603765 -30.067791) to (7.8266385 9.0603765 30.067791) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29104982 grid = 25 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003026127 estimated relative force accuracy = 9.1130916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 94146 48000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 0 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 37.96 | 37.96 | 37.96 Mbytes Step v_fmax_eVperA v_E_eV v_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 -6.9170129 67461.882 19446.19 137754.9 -22430.837 49227.788 -71658.006 -159.51011 66579.701 19191.898 135953.51 -22137.515 48584.05 -70720.953 833 0 -6.9356991 2.6301051 -8.8379816 -13.600794 26.126716 1973.4381 -1192.4949 -159.94102 2.5957119 -8.7224096 -13.42294 25.785064 1947.632 -1176.9009 Loop time of 32.766 on 1 procs for 833 steps with 1512 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -159.510108278096 -159.941023023977 -159.941023023977 Force two-norm initial, final = 38750.101 155.04061 Force max component initial, final = 33820.448 126.91288 Final line search alpha, max atom move = 7.6947472e-10 9.765625e-08 Iterations, force evaluations = 833 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.973 | 14.973 | 14.973 | 0.0 | 45.70 Bond | 1.0362 | 1.0362 | 1.0362 | 0.0 | 3.16 Kspace | 6.2922 | 6.2922 | 6.2922 | 0.0 | 19.20 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.32 Comm | 0.061969 | 0.061969 | 0.061969 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0069954 | 0.0069954 | 0.0069954 | 0.0 | 0.02 Other | | 10.29 | | | 31.41 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13418 ave 13418 max 13418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 752490 ave 752490 max 752490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752490 Ave neighs/atom = 497.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 3 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29309465 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025165646 estimated relative force accuracy = 7.5785597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 833 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 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 833 15.722681 -6.9356996 2.4754226 -8.9403217 -13.594699 26.219187 1973.3307 -1192.5265 -159.94103 2.4430522 -8.8234115 -13.416924 25.876326 1947.526 -1176.9322 1000 0.017691137 -7.0588423 -74378.005 -44894.889 7201.0952 4235.7193 10480.347 -12897.357 -162.78077 -73405.383 -44307.811 7106.9284 4180.33 10343.298 -12728.702 2000 0.0019222717 -7.0594044 -74845.176 -45336.93 5607.5151 4233.4171 11121.137 -13106.673 -162.79373 -73866.446 -44744.071 5534.1872 4178.0578 10975.709 -12935.28 3000 0.017281396 -7.0599157 -75152.189 -46121.992 4185.6824 4268.5468 9002.8444 -11178.271 -162.80553 -74169.444 -45518.867 4130.9474 4212.7281 8885.1166 -11032.096 4000 0.0075191181 -7.0620596 -77366.093 -50185.199 -1260.1773 5970.1566 892.74305 -515.96069 -162.85496 -76354.397 -49528.941 -1243.6983 5892.0864 881.06888 -509.21361 5000 0.077241662 -7.0627975 -78850.418 -50892.609 -3425.4915 5833.0929 1852.2435 -537.55548 -162.87198 -77819.312 -50227.1 -3380.6973 5756.8151 1828.0222 -530.52601 6000 0.030329884 -7.0633421 -79236.863 -51194.131 -4716.4868 5841.6511 3612.3487 -919.12469 -162.88454 -78200.704 -50524.679 -4654.8105 5765.2614 3565.111 -907.10554 7000 0.05537465 -7.065251 -81551.641 -50821.195 -8254.3426 5502.7362 7671.6869 -3975.5293 -162.92856 -80485.212 -50156.62 -8146.4028 5430.7784 7571.3663 -3923.5424 8000 0.0049727998 -7.0657839 -81686.259 -50723.999 -9463.4715 4891.4852 8155.4719 -6308.1191 -162.94085 -80618.07 -50060.694 -9339.7202 4827.5205 8048.8249 -6225.6295 9000 0.033477153 -7.0661233 -82297.497 -51888.917 -12979.065 4170.6458 8129.4615 -8989.5067 -162.94868 -81221.315 -51210.38 -12809.341 4116.1074 8023.1547 -8871.9533 10000 0.0055645562 -7.0662137 -82528.619 -52029.358 -13279.903 3930.4613 8521.0925 -10221.443 -162.95076 -81449.414 -51348.984 -13106.246 3879.0637 8409.6644 -10087.78 10833 0.01463437 -7.0662782 -82543.297 -52106.715 -13228.09 4186.8021 7941.6963 -9280.1192 -162.95225 -81463.9 -51425.329 -13055.11 4132.0524 7837.8448 -9158.7655 Loop time of 257.279 on 1 procs for 10000 steps with 1512 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -159.941032617648 -162.952245642231 -162.952246772707 Force two-norm initial, final = 3662.7392 1.9654883 Force max component initial, final = 362.57363 0.33747659 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 10000 10007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.57 | 166.57 | 166.57 | 0.0 | 64.74 Bond | 10.205 | 10.205 | 10.205 | 0.0 | 3.97 Kspace | 79.242 | 79.242 | 79.242 | 0.0 | 30.80 Neigh | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.06 Comm | 0.68761 | 0.68761 | 0.68761 | 0.0 | 0.27 Output | 0.0010702 | 0.0010702 | 0.0010702 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4127 | | | 0.16 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13994 ave 13994 max 13994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758088 ave 758088 max 758088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758088 Ave neighs/atom = 501.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 5 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.848865 -9.0463597 -30.618793) to (7.848865 9.0463597 30.618793) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.848865 -9.0011279 -30.618793) to (7.848865 9.0011279 30.618793) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.78989331 -1.2792773) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.78594385 -1.2792773) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.78594385 -1.2728809) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159685 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028771461 estimated relative force accuracy = 8.66444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.31040524 -7.0697035 -46657.845 -15150.985 20210.005 4637.0341 7723.7738 -10828.401 -163.03124 -46047.713 -14952.86 19945.724 4576.3968 7622.7721 -10686.801 Loop time of 1.192e-06 on 1 procs for 0 steps with 1512 atoms 335.6% 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 | | 1.192e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769776 ave 769776 max 769776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769776 Ave neighs/atom = 509.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8508371 -9.0011279 -30.465699) to (7.8508371 9.0011279 30.465699) with tilt (-0.096469666 0.78594385 -1.2728809) triclinic box = (-7.8508371 -9.0033895 -30.465699) to (7.8508371 9.0033895 30.465699) with tilt (-0.096469666 0.78594385 -1.2728809) triclinic box = (-7.8508371 -9.0033895 -30.473354) to (7.8508371 9.0033895 30.473354) with tilt (-0.096469666 0.78594385 -1.2728809) triclinic box = (-7.8508371 -9.0033895 -30.473354) to (7.8508371 9.0033895 30.473354) with tilt (-0.096493904 0.78594385 -1.2728809) triclinic box = (-7.8508371 -9.0033895 -30.473354) to (7.8508371 9.0033895 30.473354) with tilt (-0.096493904 0.78614132 -1.2728809) triclinic box = (-7.8508371 -9.0033895 -30.473354) to (7.8508371 9.0033895 30.473354) with tilt (-0.096493904 0.78614132 -1.2732007) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158396 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028791516 estimated relative force accuracy = 8.6704797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.29494526 -7.0696237 -48469.85 -17017.442 18520.68 4614.6869 7734.2608 -10749.635 -163.0294 -47836.023 -16794.909 18278.49 4554.3419 7633.1219 -10609.065 Loop time of 9.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769332 ave 769332 max 769332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769332 Ave neighs/atom = 508.81746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8528092 -9.0033895 -30.473354) to (7.8528092 9.0033895 30.473354) with tilt (-0.096493904 0.78614132 -1.2732007) triclinic box = (-7.8528092 -9.005651 -30.473354) to (7.8528092 9.005651 30.473354) with tilt (-0.096493904 0.78614132 -1.2732007) triclinic box = (-7.8528092 -9.005651 -30.481008) to (7.8528092 9.005651 30.481008) with tilt (-0.096493904 0.78614132 -1.2732007) triclinic box = (-7.8528092 -9.005651 -30.481008) to (7.8528092 9.005651 30.481008) with tilt (-0.096518143 0.78614132 -1.2732007) triclinic box = (-7.8528092 -9.005651 -30.481008) to (7.8528092 9.005651 30.481008) with tilt (-0.096518143 0.78633879 -1.2732007) triclinic box = (-7.8528092 -9.005651 -30.481008) to (7.8528092 9.005651 30.481008) with tilt (-0.096518143 0.78633879 -1.2735206) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157108 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028811583 estimated relative force accuracy = 8.6765227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.27948478 -7.0695343 -50280.07 -18881.918 16833.267 4592.2889 7744.809 -10671.02 -163.02734 -49622.571 -18635.004 16613.143 4532.2367 7643.5322 -10531.477 Loop time of 1.222e-06 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.222e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768780 ave 768780 max 768780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768780 Ave neighs/atom = 508.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8547813 -9.005651 -30.481008) to (7.8547813 9.005651 30.481008) with tilt (-0.096518143 0.78633879 -1.2735206) triclinic box = (-7.8547813 -9.0079126 -30.481008) to (7.8547813 9.0079126 30.481008) with tilt (-0.096518143 0.78633879 -1.2735206) triclinic box = (-7.8547813 -9.0079126 -30.488663) to (7.8547813 9.0079126 30.488663) with tilt (-0.096518143 0.78633879 -1.2735206) triclinic box = (-7.8547813 -9.0079126 -30.488663) to (7.8547813 9.0079126 30.488663) with tilt (-0.096542382 0.78633879 -1.2735206) triclinic box = (-7.8547813 -9.0079126 -30.488663) to (7.8547813 9.0079126 30.488663) with tilt (-0.096542382 0.78653627 -1.2735206) triclinic box = (-7.8547813 -9.0079126 -30.488663) to (7.8547813 9.0079126 30.488663) with tilt (-0.096542382 0.78653627 -1.2738404) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915582 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028831661 estimated relative force accuracy = 8.682569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.26402269 -7.0694352 -52088.408 -20744.358 15147.6 4569.8566 7755.3746 -10592.566 -163.02505 -51407.261 -20473.09 14949.519 4510.0978 7653.9596 -10454.05 Loop time of 1.362e-06 on 1 procs for 0 steps with 1512 atoms 293.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.362e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768078 ave 768078 max 768078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768078 Ave neighs/atom = 507.9881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8567534 -9.0079126 -30.488663) to (7.8567534 9.0079126 30.488663) with tilt (-0.096542382 0.78653627 -1.2738404) triclinic box = (-7.8567534 -9.0101742 -30.488663) to (7.8567534 9.0101742 30.488663) with tilt (-0.096542382 0.78653627 -1.2738404) triclinic box = (-7.8567534 -9.0101742 -30.496318) to (7.8567534 9.0101742 30.496318) with tilt (-0.096542382 0.78653627 -1.2738404) triclinic box = (-7.8567534 -9.0101742 -30.496318) to (7.8567534 9.0101742 30.496318) with tilt (-0.09656662 0.78653627 -1.2738404) triclinic box = (-7.8567534 -9.0101742 -30.496318) to (7.8567534 9.0101742 30.496318) with tilt (-0.09656662 0.78673374 -1.2738404) triclinic box = (-7.8567534 -9.0101742 -30.496318) to (7.8567534 9.0101742 30.496318) with tilt (-0.09656662 0.78673374 -1.2741602) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29154533 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028851749 estimated relative force accuracy = 8.6886186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.2485585 -7.0693266 -53894.899 -22604.871 13463.823 4547.4608 7766.0108 -10514.2 -163.02254 -53190.13 -22309.273 13287.76 4487.9949 7664.4567 -10376.709 Loop time of 1.062e-06 on 1 procs for 0 steps with 1512 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767448 ave 767448 max 767448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767448 Ave neighs/atom = 507.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8587254 -9.0101742 -30.496318) to (7.8587254 9.0101742 30.496318) with tilt (-0.09656662 0.78673374 -1.2741602) triclinic box = (-7.8587254 -9.0124358 -30.496318) to (7.8587254 9.0124358 30.496318) with tilt (-0.09656662 0.78673374 -1.2741602) triclinic box = (-7.8587254 -9.0124358 -30.503973) to (7.8587254 9.0124358 30.503973) with tilt (-0.09656662 0.78673374 -1.2741602) triclinic box = (-7.8587254 -9.0124358 -30.503973) to (7.8587254 9.0124358 30.503973) with tilt (-0.096590859 0.78673374 -1.2741602) triclinic box = (-7.8587254 -9.0124358 -30.503973) to (7.8587254 9.0124358 30.503973) with tilt (-0.096590859 0.78693121 -1.2741602) triclinic box = (-7.8587254 -9.0124358 -30.503973) to (7.8587254 9.0124358 30.503973) with tilt (-0.096590859 0.78693121 -1.27448) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29153245 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028871849 estimated relative force accuracy = 8.6946715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.23309405 -7.0692081 -55699.328 -24463.406 11781.88 4525.048 7776.7171 -10435.98 -163.01981 -54970.962 -24143.505 11627.812 4465.8751 7675.023 -10299.512 Loop time of 1.142e-06 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13953 ave 13953 max 13953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766884 ave 766884 max 766884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766884 Ave neighs/atom = 507.19841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8606975 -9.0124358 -30.503973) to (7.8606975 9.0124358 30.503973) with tilt (-0.096590859 0.78693121 -1.27448) triclinic box = (-7.8606975 -9.0146974 -30.503973) to (7.8606975 9.0146974 30.503973) with tilt (-0.096590859 0.78693121 -1.27448) triclinic box = (-7.8606975 -9.0146974 -30.511627) to (7.8606975 9.0146974 30.511627) with tilt (-0.096590859 0.78693121 -1.27448) triclinic box = (-7.8606975 -9.0146974 -30.511627) to (7.8606975 9.0146974 30.511627) with tilt (-0.096615098 0.78693121 -1.27448) triclinic box = (-7.8606975 -9.0146974 -30.511627) to (7.8606975 9.0146974 30.511627) with tilt (-0.096615098 0.78712869 -1.27448) triclinic box = (-7.8606975 -9.0146974 -30.511627) to (7.8606975 9.0146974 30.511627) with tilt (-0.096615098 0.78712869 -1.2747998) WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151957 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028891959 estimated relative force accuracy = 8.7007277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 WARNING: Inconsistent image flags (src/domain.cpp:815) Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.21762767 -7.0690801 -57501.949 -26319.947 10101.806 4502.5835 7787.4468 -10357.901 -163.01686 -56750.012 -25975.768 9969.7071 4443.7044 7685.6125 -10222.454 Loop time of 1.132e-06 on 1 procs for 0 steps with 1512 atoms 353.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13948 ave 13948 max 13948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766314 ave 766314 max 766314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766314 Ave neighs/atom = 506.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8626696 -9.0146974 -30.511627) to (7.8626696 9.0146974 30.511627) with tilt (-0.096615098 0.78712869 -1.2747998) triclinic box = (-7.8626696 -9.016959 -30.511627) to (7.8626696 9.016959 30.511627) with tilt (-0.096615098 0.78712869 -1.2747998) triclinic box = (-7.8626696 -9.016959 -30.519282) to (7.8626696 9.016959 30.519282) with tilt (-0.096615098 0.78712869 -1.2747998) triclinic box = (-7.8626696 -9.016959 -30.519282) to (7.8626696 9.016959 30.519282) with tilt (-0.096639336 0.78712869 -1.2747998) triclinic box = (-7.8626696 -9.016959 -30.519282) to (7.8626696 9.016959 30.519282) with tilt (-0.096639336 0.78732616 -1.2747998) triclinic box = (-7.8626696 -9.016959 -30.519282) to (7.8626696 9.016959 30.519282) with tilt (-0.096639336 0.78732616 -1.2751197) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2915067 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028912081 estimated relative force accuracy = 8.7067872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_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: 102 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 10833 0.20215987 -7.0689425 -59302.715 -28174.539 8423.6183 4480.076 7798.2521 -10280.06 -163.01369 -58527.229 -27806.108 8313.4649 4421.4912 7696.2764 -10145.631 Loop time of 1.253e-06 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.253e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13943 ave 13943 max 13943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765696 ave 765696 max 765696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765696 Ave neighs/atom = 506.4127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8646417 -9.016959 -30.519282) to (7.8646417 9.016959 30.519282) with tilt (-0.096639336 0.78732616 -1.2751197) triclinic box = (-7.8646417 -9.0192206 -30.519282) to (7.8646417 9.0192206 30.519282) with tilt (-0.096639336 0.78732616 -1.2751197) triclinic box = (-7.8646417 -9.0192206 -30.526937) to (7.8646417 9.0192206 30.526937) with tilt (-0.096639336 0.78732616 -1.2751197) triclinic box = (-7.8646417 -9.0192206 -30.526937) to (7.8646417 9.0192206 30.526937) with tilt (-0.096663575 0.78732616 -1.2751197) triclinic box = (-7.8646417 -9.0192206 -30.526937) to (7.8646417 9.0192206 30.526937) with tilt (-0.096663575 0.78752363 -1.2751197) triclinic box = (-7.8646417 -9.0192206 -30.526937) to (7.8646417 9.0192206 30.526937) with tilt (-0.096663575 0.78752363 -1.2754395) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29149383 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028932213 estimated relative force accuracy = 8.71285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.18669079 -7.0687955 -61101.692 -30027.234 6747.1773 4457.5305 7809.0667 -10202.332 -163.0103 -60302.682 -29634.576 6658.9462 4399.2406 7706.9496 -10068.918 Loop time of 1.072e-06 on 1 procs for 0 steps with 1512 atoms 373.1% 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 | | 1.072e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13943 ave 13943 max 13943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765096 ave 765096 max 765096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765096 Ave neighs/atom = 506.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8666137 -9.0192206 -30.526937) to (7.8666137 9.0192206 30.526937) with tilt (-0.096663575 0.78752363 -1.2754395) triclinic box = (-7.8666137 -9.0214822 -30.526937) to (7.8666137 9.0214822 30.526937) with tilt (-0.096663575 0.78752363 -1.2754395) triclinic box = (-7.8666137 -9.0214822 -30.534591) to (7.8666137 9.0214822 30.534591) with tilt (-0.096663575 0.78752363 -1.2754395) triclinic box = (-7.8666137 -9.0214822 -30.534591) to (7.8666137 9.0214822 30.534591) with tilt (-0.096687813 0.78752363 -1.2754395) triclinic box = (-7.8666137 -9.0214822 -30.534591) to (7.8666137 9.0214822 30.534591) with tilt (-0.096687813 0.78772111 -1.2754395) triclinic box = (-7.8666137 -9.0214822 -30.534591) to (7.8666137 9.0214822 30.534591) with tilt (-0.096687813 0.78772111 -1.2757593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148096 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028952356 estimated relative force accuracy = 8.7189161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.17122021 -7.0686385 -62898.634 -31877.798 5072.6035 4435.0375 7819.9182 -10124.753 -163.00668 -62076.125 -31460.94 5006.2704 4377.0417 7717.6593 -9992.354 Loop time of 1.192e-06 on 1 procs for 0 steps with 1512 atoms 335.6% 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 | | 1.192e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764490 ave 764490 max 764490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764490 Ave neighs/atom = 505.61508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8685858 -9.0214822 -30.534591) to (7.8685858 9.0214822 30.534591) with tilt (-0.096687813 0.78772111 -1.2757593) triclinic box = (-7.8685858 -9.0237438 -30.534591) to (7.8685858 9.0237438 30.534591) with tilt (-0.096687813 0.78772111 -1.2757593) triclinic box = (-7.8685858 -9.0237438 -30.542246) to (7.8685858 9.0237438 30.542246) with tilt (-0.096687813 0.78772111 -1.2757593) triclinic box = (-7.8685858 -9.0237438 -30.542246) to (7.8685858 9.0237438 30.542246) with tilt (-0.096712052 0.78772111 -1.2757593) triclinic box = (-7.8685858 -9.0237438 -30.542246) to (7.8685858 9.0237438 30.542246) with tilt (-0.096712052 0.78791858 -1.2757593) triclinic box = (-7.8685858 -9.0237438 -30.542246) to (7.8685858 9.0237438 30.542246) with tilt (-0.096712052 0.78791858 -1.2760791) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914681 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028972511 estimated relative force accuracy = 8.7249855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.15574785 -7.0684715 -64693.566 -33726.416 3399.8573 4412.5352 7830.8342 -10047.309 -163.00283 -63847.586 -33285.385 3355.3983 4354.8336 7728.4325 -9915.9235 Loop time of 1.162e-06 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.162e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13933 ave 13933 max 13933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763974 ave 763974 max 763974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763974 Ave neighs/atom = 505.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8705579 -9.0237438 -30.542246) to (7.8705579 9.0237438 30.542246) with tilt (-0.096712052 0.78791858 -1.2760791) triclinic box = (-7.8705579 -9.0260054 -30.542246) to (7.8705579 9.0260054 30.542246) with tilt (-0.096712052 0.78791858 -1.2760791) triclinic box = (-7.8705579 -9.0260054 -30.549901) to (7.8705579 9.0260054 30.549901) with tilt (-0.096712052 0.78791858 -1.2760791) triclinic box = (-7.8705579 -9.0260054 -30.549901) to (7.8705579 9.0260054 30.549901) with tilt (-0.096736291 0.78791858 -1.2760791) triclinic box = (-7.8705579 -9.0260054 -30.549901) to (7.8705579 9.0260054 30.549901) with tilt (-0.096736291 0.78811605 -1.2760791) triclinic box = (-7.8705579 -9.0260054 -30.549901) to (7.8705579 9.0260054 30.549901) with tilt (-0.096736291 0.78811605 -1.2763989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29145523 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028992676 estimated relative force accuracy = 8.7310582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.14027474 -7.0682953 -66486.867 -35573.137 1728.9007 4390.0278 7841.7755 -9969.9511 -162.99876 -65617.436 -35107.957 1706.2923 4332.6206 7739.2307 -9839.5767 Loop time of 1.142e-06 on 1 procs for 0 steps with 1512 atoms 262.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.142e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13924 ave 13924 max 13924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763596 ave 763596 max 763596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763596 Ave neighs/atom = 505.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.87253 -9.0260054 -30.549901) to (7.87253 9.0260054 30.549901) with tilt (-0.096736291 0.78811605 -1.2763989) triclinic box = (-7.87253 -9.0282669 -30.549901) to (7.87253 9.0282669 30.549901) with tilt (-0.096736291 0.78811605 -1.2763989) triclinic box = (-7.87253 -9.0282669 -30.557555) to (7.87253 9.0282669 30.557555) with tilt (-0.096736291 0.78811605 -1.2763989) triclinic box = (-7.87253 -9.0282669 -30.557555) to (7.87253 9.0282669 30.557555) with tilt (-0.096760529 0.78811605 -1.2763989) triclinic box = (-7.87253 -9.0282669 -30.557555) to (7.87253 9.0282669 30.557555) with tilt (-0.096760529 0.78831353 -1.2763989) triclinic box = (-7.87253 -9.0282669 -30.557555) to (7.87253 9.0282669 30.557555) with tilt (-0.096760529 0.78831353 -1.2767188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144237 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00029012852 estimated relative force accuracy = 8.7371342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.12480003 -7.0681095 -68278.259 -37418.047 59.746274 4367.4748 7852.7564 -9892.7437 -162.99448 -67385.402 -36928.742 58.964988 4310.3625 7750.068 -9763.379 Loop time of 2.164e-06 on 1 procs for 0 steps with 1512 atoms 323.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.164e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13879 ave 13879 max 13879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763032 ave 763032 max 763032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763032 Ave neighs/atom = 504.65079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.874502 -9.0282669 -30.557555) to (7.874502 9.0282669 30.557555) with tilt (-0.096760529 0.78831353 -1.2767188) triclinic box = (-7.874502 -9.0305285 -30.557555) to (7.874502 9.0305285 30.557555) with tilt (-0.096760529 0.78831353 -1.2767188) triclinic box = (-7.874502 -9.0305285 -30.56521) to (7.874502 9.0305285 30.56521) with tilt (-0.096760529 0.78831353 -1.2767188) triclinic box = (-7.874502 -9.0305285 -30.56521) to (7.874502 9.0305285 30.56521) with tilt (-0.096784768 0.78831353 -1.2767188) triclinic box = (-7.874502 -9.0305285 -30.56521) to (7.874502 9.0305285 30.56521) with tilt (-0.096784768 0.788511 -1.2767188) triclinic box = (-7.874502 -9.0305285 -30.56521) to (7.874502 9.0305285 30.56521) with tilt (-0.096784768 0.788511 -1.2770386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914295 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00029033039 estimated relative force accuracy = 8.7432136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.10932382 -7.0679143 -70067.898 -39260.741 -1607.6093 4344.9068 7863.7706 -9815.7162 -162.98998 -69151.639 -38747.339 -1586.587 4288.0897 7760.9381 -9687.3587 Loop time of 1.052e-06 on 1 procs for 0 steps with 1512 atoms 475.3% 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 | | 1.052e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762390 ave 762390 max 762390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762390 Ave neighs/atom = 504.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8764741 -9.0305285 -30.56521) to (7.8764741 9.0305285 30.56521) with tilt (-0.096784768 0.788511 -1.2770386) triclinic box = (-7.8764741 -9.0327901 -30.56521) to (7.8764741 9.0327901 30.56521) with tilt (-0.096784768 0.788511 -1.2770386) triclinic box = (-7.8764741 -9.0327901 -30.572865) to (7.8764741 9.0327901 30.572865) with tilt (-0.096784768 0.788511 -1.2770386) triclinic box = (-7.8764741 -9.0327901 -30.572865) to (7.8764741 9.0327901 30.572865) with tilt (-0.096809006 0.788511 -1.2770386) triclinic box = (-7.8764741 -9.0327901 -30.572865) to (7.8764741 9.0327901 30.572865) with tilt (-0.096809006 0.78870847 -1.2770386) triclinic box = (-7.8764741 -9.0327901 -30.572865) to (7.8764741 9.0327901 30.572865) with tilt (-0.096809006 0.78870847 -1.2773584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29141665 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00029053237 estimated relative force accuracy = 8.7492962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.093846419 -7.0677093 -71855.616 -41101.555 -3273.1406 4322.3515 7874.8509 -9738.79 -162.98525 -70915.979 -40564.081 -3230.3386 4265.8292 7771.8736 -9611.4384 Loop time of 1.052e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 761748 ave 761748 max 761748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761748 Ave neighs/atom = 503.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8784462 -9.0327901 -30.572865) to (7.8784462 9.0327901 30.572865) with tilt (-0.096809006 0.78870847 -1.2773584) triclinic box = (-7.8784462 -9.0350517 -30.572865) to (7.8784462 9.0350517 30.572865) with tilt (-0.096809006 0.78870847 -1.2773584) triclinic box = (-7.8784462 -9.0350517 -30.58052) to (7.8784462 9.0350517 30.58052) with tilt (-0.096809006 0.78870847 -1.2773584) triclinic box = (-7.8784462 -9.0350517 -30.58052) to (7.8784462 9.0350517 30.58052) with tilt (-0.096833245 0.78870847 -1.2773584) triclinic box = (-7.8784462 -9.0350517 -30.58052) to (7.8784462 9.0350517 30.58052) with tilt (-0.096833245 0.78890595 -1.2773584) triclinic box = (-7.8784462 -9.0350517 -30.58052) to (7.8784462 9.0350517 30.58052) with tilt (-0.096833245 0.78890595 -1.2776782) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29140379 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00029073446 estimated relative force accuracy = 8.7553821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.078367661 -7.0674947 -73641.503 -42940.533 -4936.8094 4299.7768 7885.9271 -9661.9922 -162.9803 -72678.513 -42379.012 -4872.252 4243.5498 7782.8049 -9535.6449 Loop time of 1.132e-06 on 1 procs for 0 steps with 1512 atoms 265.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.132e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 761244 ave 761244 max 761244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 761244 Ave neighs/atom = 503.46825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8804183 -9.0350517 -30.58052) to (7.8804183 9.0350517 30.58052) with tilt (-0.096833245 0.78890595 -1.2776782) triclinic box = (-7.8804183 -9.0373133 -30.58052) to (7.8804183 9.0373133 30.58052) with tilt (-0.096833245 0.78890595 -1.2776782) triclinic box = (-7.8804183 -9.0373133 -30.588174) to (7.8804183 9.0373133 30.588174) with tilt (-0.096833245 0.78890595 -1.2776782) triclinic box = (-7.8804183 -9.0373133 -30.588174) to (7.8804183 9.0373133 30.588174) with tilt (-0.096857484 0.78890595 -1.2776782) triclinic box = (-7.8804183 -9.0373133 -30.588174) to (7.8804183 9.0373133 30.588174) with tilt (-0.096857484 0.78910342 -1.2776782) triclinic box = (-7.8804183 -9.0373133 -30.588174) to (7.8804183 9.0373133 30.588174) with tilt (-0.096857484 0.78910342 -1.277998) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29139093 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00029093667 estimated relative force accuracy = 8.7614713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.062887717 -7.0672705 -75425.586 -44777.523 -6598.6432 4277.2009 7897.0412 -9585.3488 -162.97513 -74439.265 -44191.979 -6512.3545 4221.2691 7793.7737 -9460.0038 Loop time of 1.022e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13863 ave 13863 max 13863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760722 ave 760722 max 760722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760722 Ave neighs/atom = 503.12302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8823903 -9.0373133 -30.588174) to (7.8823903 9.0373133 30.588174) with tilt (-0.096857484 0.78910342 -1.277998) triclinic box = (-7.8823903 -9.0395749 -30.588174) to (7.8823903 9.0395749 30.588174) with tilt (-0.096857484 0.78910342 -1.277998) triclinic box = (-7.8823903 -9.0395749 -30.595829) to (7.8823903 9.0395749 30.595829) with tilt (-0.096857484 0.78910342 -1.277998) triclinic box = (-7.8823903 -9.0395749 -30.595829) to (7.8823903 9.0395749 30.595829) with tilt (-0.096881722 0.78910342 -1.277998) triclinic box = (-7.8823903 -9.0395749 -30.595829) to (7.8823903 9.0395749 30.595829) with tilt (-0.096881722 0.78930089 -1.277998) triclinic box = (-7.8823903 -9.0395749 -30.595829) to (7.8823903 9.0395749 30.595829) with tilt (-0.096881722 0.78930089 -1.2783178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29313244 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025114036 estimated relative force accuracy = 7.5630174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.047407392 -7.0670371 -77207.869 -46612.863 -8258.7824 4254.692 7907.9015 -9508.7891 -162.96975 -76198.242 -46003.32 -8150.7845 4199.0545 7804.492 -9384.4452 Loop time of 1.433e-06 on 1 procs for 0 steps with 1512 atoms 279.1% 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 | | 1.433e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13839 ave 13839 max 13839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760104 ave 760104 max 760104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760104 Ave neighs/atom = 502.71429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8843624 -9.0395749 -30.595829) to (7.8843624 9.0395749 30.595829) with tilt (-0.096881722 0.78930089 -1.2783178) triclinic box = (-7.8843624 -9.0418365 -30.595829) to (7.8843624 9.0418365 30.595829) with tilt (-0.096881722 0.78930089 -1.2783178) triclinic box = (-7.8843624 -9.0418365 -30.603484) to (7.8843624 9.0418365 30.603484) with tilt (-0.096881722 0.78930089 -1.2783178) triclinic box = (-7.8843624 -9.0418365 -30.603484) to (7.8843624 9.0418365 30.603484) with tilt (-0.096905961 0.78930089 -1.2783178) triclinic box = (-7.8843624 -9.0418365 -30.603484) to (7.8843624 9.0418365 30.603484) with tilt (-0.096905961 0.78949837 -1.2783178) triclinic box = (-7.8843624 -9.0418365 -30.603484) to (7.8843624 9.0418365 30.603484) with tilt (-0.096905961 0.78949837 -1.2786377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29311984 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002513123 estimated relative force accuracy = 7.5681952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.031924756 -7.0667938 -78988.183 -48446.059 -9917.0227 4232.057 7919.1486 -9432.4042 -162.96414 -77955.275 -47812.543 -9787.3404 4176.7155 7815.592 -9309.0592 Loop time of 1.192e-06 on 1 procs for 0 steps with 1512 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13839 ave 13839 max 13839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759636 ave 759636 max 759636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759636 Ave neighs/atom = 502.40476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8863345 -9.0418365 -30.603484) to (7.8863345 9.0418365 30.603484) with tilt (-0.096905961 0.78949837 -1.2786377) triclinic box = (-7.8863345 -9.0440981 -30.603484) to (7.8863345 9.0440981 30.603484) with tilt (-0.096905961 0.78949837 -1.2786377) triclinic box = (-7.8863345 -9.0440981 -30.611138) to (7.8863345 9.0440981 30.611138) with tilt (-0.096905961 0.78949837 -1.2786377) triclinic box = (-7.8863345 -9.0440981 -30.611138) to (7.8863345 9.0440981 30.611138) with tilt (-0.096930199 0.78949837 -1.2786377) triclinic box = (-7.8863345 -9.0440981 -30.611138) to (7.8863345 9.0440981 30.611138) with tilt (-0.096930199 0.78969584 -1.2786377) triclinic box = (-7.8863345 -9.0440981 -30.611138) to (7.8863345 9.0440981 30.611138) with tilt (-0.096930199 0.78969584 -1.2789575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29310724 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025148433 estimated relative force accuracy = 7.573376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.016440384 -7.0665405 -80766.61 -50277.355 -11573.463 4209.4071 7930.4151 -9356.1968 -162.9583 -79710.447 -49619.891 -11422.12 4154.3618 7826.7112 -9233.8484 Loop time of 1.022e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759168 ave 759168 max 759168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 759168 Ave neighs/atom = 502.09524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8883066 -9.0440981 -30.611138) to (7.8883066 9.0440981 30.611138) with tilt (-0.096930199 0.78969584 -1.2789575) triclinic box = (-7.8883066 -9.0463597 -30.611138) to (7.8883066 9.0463597 30.611138) with tilt (-0.096930199 0.78969584 -1.2789575) triclinic box = (-7.8883066 -9.0463597 -30.618793) to (7.8883066 9.0463597 30.618793) with tilt (-0.096930199 0.78969584 -1.2789575) triclinic box = (-7.8883066 -9.0463597 -30.618793) to (7.8883066 9.0463597 30.618793) with tilt (-0.096954438 0.78969584 -1.2789575) triclinic box = (-7.8883066 -9.0463597 -30.618793) to (7.8883066 9.0463597 30.618793) with tilt (-0.096954438 0.78989331 -1.2789575) triclinic box = (-7.8883066 -9.0463597 -30.618793) to (7.8883066 9.0463597 30.618793) with tilt (-0.096954438 0.78989331 -1.2792773) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29309465 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025165646 estimated relative force accuracy = 7.5785597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.01463437 -7.0662782 -82543.297 -52106.715 -13228.09 4186.8021 7941.6963 -9280.1192 -162.95225 -81463.9 -51425.329 -13055.11 4132.0524 7837.8448 -9158.7655 Loop time of 1.012e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758604 ave 758604 max 758604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758604 Ave neighs/atom = 501.72222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8902787 -9.0463597 -30.618793) to (7.8902787 9.0463597 30.618793) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.8902787 -9.0486213 -30.618793) to (7.8902787 9.0486213 30.618793) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.8902787 -9.0486213 -30.626448) to (7.8902787 9.0486213 30.626448) with tilt (-0.096954438 0.78989331 -1.2792773) triclinic box = (-7.8902787 -9.0486213 -30.626448) to (7.8902787 9.0486213 30.626448) with tilt (-0.096978677 0.78989331 -1.2792773) triclinic box = (-7.8902787 -9.0486213 -30.626448) to (7.8902787 9.0486213 30.626448) with tilt (-0.096978677 0.79009079 -1.2792773) triclinic box = (-7.8902787 -9.0486213 -30.626448) to (7.8902787 9.0486213 30.626448) with tilt (-0.096978677 0.79009079 -1.2795971) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29308206 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025182869 estimated relative force accuracy = 7.5837463e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.016308794 -7.0660059 -84318.058 -53934.158 -14880.869 4164.1951 7953.0302 -9204.1609 -162.94597 -83215.454 -53228.875 -14686.276 4109.741 7849.0306 -9083.8006 Loop time of 8.61e-07 on 1 procs for 0 steps with 1512 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 758058 ave 758058 max 758058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 758058 Ave neighs/atom = 501.36111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8922507 -9.0486213 -30.626448) to (7.8922507 9.0486213 30.626448) with tilt (-0.096978677 0.79009079 -1.2795971) triclinic box = (-7.8922507 -9.0508828 -30.626448) to (7.8922507 9.0508828 30.626448) with tilt (-0.096978677 0.79009079 -1.2795971) triclinic box = (-7.8922507 -9.0508828 -30.634102) to (7.8922507 9.0508828 30.634102) with tilt (-0.096978677 0.79009079 -1.2795971) triclinic box = (-7.8922507 -9.0508828 -30.634102) to (7.8922507 9.0508828 30.634102) with tilt (-0.097002915 0.79009079 -1.2795971) triclinic box = (-7.8922507 -9.0508828 -30.634102) to (7.8922507 9.0508828 30.634102) with tilt (-0.097002915 0.79028826 -1.2795971) triclinic box = (-7.8922507 -9.0508828 -30.634102) to (7.8922507 9.0508828 30.634102) with tilt (-0.097002915 0.79028826 -1.2799169) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29306947 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025200102 estimated relative force accuracy = 7.588936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.031742964 -7.0657241 -86091.041 -55759.678 -16531.952 4141.5301 7964.4077 -9128.3685 -162.93947 -84965.251 -55030.524 -16315.768 4087.3724 7860.2593 -9008.9992 Loop time of 1.302e-06 on 1 procs for 0 steps with 1512 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 | | 1.302e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 757572 ave 757572 max 757572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757572 Ave neighs/atom = 501.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8942228 -9.0508828 -30.634102) to (7.8942228 9.0508828 30.634102) with tilt (-0.097002915 0.79028826 -1.2799169) triclinic box = (-7.8942228 -9.0531444 -30.634102) to (7.8942228 9.0531444 30.634102) with tilt (-0.097002915 0.79028826 -1.2799169) triclinic box = (-7.8942228 -9.0531444 -30.641757) to (7.8942228 9.0531444 30.641757) with tilt (-0.097002915 0.79028826 -1.2799169) triclinic box = (-7.8942228 -9.0531444 -30.641757) to (7.8942228 9.0531444 30.641757) with tilt (-0.097027154 0.79028826 -1.2799169) triclinic box = (-7.8942228 -9.0531444 -30.641757) to (7.8942228 9.0531444 30.641757) with tilt (-0.097027154 0.79048573 -1.2799169) triclinic box = (-7.8942228 -9.0531444 -30.641757) to (7.8942228 9.0531444 30.641757) with tilt (-0.097027154 0.79048573 -1.2802368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29305688 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025217345 estimated relative force accuracy = 7.5941286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.047249777 -7.0654328 -87862.154 -57583.357 -18181.215 4118.8741 7975.8775 -9052.6808 -162.93275 -86713.204 -56830.355 -17943.464 4065.0127 7871.5791 -8934.3013 Loop time of 8.41e-07 on 1 procs for 0 steps with 1512 atoms 356.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 757134 ave 757134 max 757134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757134 Ave neighs/atom = 500.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8961949 -9.0531444 -30.641757) to (7.8961949 9.0531444 30.641757) with tilt (-0.097027154 0.79048573 -1.2802368) triclinic box = (-7.8961949 -9.055406 -30.641757) to (7.8961949 9.055406 30.641757) with tilt (-0.097027154 0.79048573 -1.2802368) triclinic box = (-7.8961949 -9.055406 -30.649412) to (7.8961949 9.055406 30.649412) with tilt (-0.097027154 0.79048573 -1.2802368) triclinic box = (-7.8961949 -9.055406 -30.649412) to (7.8961949 9.055406 30.649412) with tilt (-0.097051392 0.79048573 -1.2802368) triclinic box = (-7.8961949 -9.055406 -30.649412) to (7.8961949 9.055406 30.649412) with tilt (-0.097051392 0.79068321 -1.2802368) triclinic box = (-7.8961949 -9.055406 -30.649412) to (7.8961949 9.055406 30.649412) with tilt (-0.097051392 0.79068321 -1.2805566) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29304429 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025234598 estimated relative force accuracy = 7.5993242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.06275775 -7.0651318 -89631.398 -59404.998 -19828.664 4096.1475 7987.3531 -8977.101 -162.92581 -88459.312 -58628.174 -19569.37 4042.5833 7882.9046 -8859.7098 Loop time of 8.81e-07 on 1 procs for 0 steps with 1512 atoms 340.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756696 ave 756696 max 756696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756696 Ave neighs/atom = 500.46032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.898167 -9.055406 -30.649412) to (7.898167 9.055406 30.649412) with tilt (-0.097051392 0.79068321 -1.2805566) triclinic box = (-7.898167 -9.0576676 -30.649412) to (7.898167 9.0576676 30.649412) with tilt (-0.097051392 0.79068321 -1.2805566) triclinic box = (-7.898167 -9.0576676 -30.657067) to (7.898167 9.0576676 30.657067) with tilt (-0.097051392 0.79068321 -1.2805566) triclinic box = (-7.898167 -9.0576676 -30.657067) to (7.898167 9.0576676 30.657067) with tilt (-0.097075631 0.79068321 -1.2805566) triclinic box = (-7.898167 -9.0576676 -30.657067) to (7.898167 9.0576676 30.657067) with tilt (-0.097075631 0.79088068 -1.2805566) triclinic box = (-7.898167 -9.0576676 -30.657067) to (7.898167 9.0576676 30.657067) with tilt (-0.097075631 0.79088068 -1.2808764) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2930317 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002525186 estimated relative force accuracy = 7.6045227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.078267767 -7.064821 -91398.773 -61224.708 -21474.262 4073.4297 7998.9057 -8901.6767 -162.91864 -90203.576 -60424.089 -21193.449 4020.1626 7894.3062 -8785.2718 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13829 ave 13829 max 13829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 756234 ave 756234 max 756234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756234 Ave neighs/atom = 500.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.900139 -9.0576676 -30.657067) to (7.900139 9.0576676 30.657067) with tilt (-0.097075631 0.79088068 -1.2808764) triclinic box = (-7.900139 -9.0599292 -30.657067) to (7.900139 9.0599292 30.657067) with tilt (-0.097075631 0.79088068 -1.2808764) triclinic box = (-7.900139 -9.0599292 -30.664721) to (7.900139 9.0599292 30.664721) with tilt (-0.097075631 0.79088068 -1.2808764) triclinic box = (-7.900139 -9.0599292 -30.664721) to (7.900139 9.0599292 30.664721) with tilt (-0.09709987 0.79088068 -1.2808764) triclinic box = (-7.900139 -9.0599292 -30.664721) to (7.900139 9.0599292 30.664721) with tilt (-0.09709987 0.79107815 -1.2808764) triclinic box = (-7.900139 -9.0599292 -30.664721) to (7.900139 9.0599292 30.664721) with tilt (-0.09709987 0.79107815 -1.2811962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29301911 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025269132 estimated relative force accuracy = 7.6097242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.093778728 -7.0645007 -93164.312 -63042.512 -23118.16 4050.6371 8010.4876 -8826.4021 -162.91126 -91946.027 -62218.122 -22815.85 3997.668 7905.7366 -8710.9816 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13811 ave 13811 max 13811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 755742 ave 755742 max 755742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755742 Ave neighs/atom = 499.82937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9021111 -9.0599292 -30.664721) to (7.9021111 9.0599292 30.664721) with tilt (-0.09709987 0.79107815 -1.2811962) triclinic box = (-7.9021111 -9.0621908 -30.664721) to (7.9021111 9.0621908 30.664721) with tilt (-0.09709987 0.79107815 -1.2811962) triclinic box = (-7.9021111 -9.0621908 -30.672376) to (7.9021111 9.0621908 30.672376) with tilt (-0.09709987 0.79107815 -1.2811962) triclinic box = (-7.9021111 -9.0621908 -30.672376) to (7.9021111 9.0621908 30.672376) with tilt (-0.097124108 0.79107815 -1.2811962) triclinic box = (-7.9021111 -9.0621908 -30.672376) to (7.9021111 9.0621908 30.672376) with tilt (-0.097124108 0.79127563 -1.2811962) triclinic box = (-7.9021111 -9.0621908 -30.672376) to (7.9021111 9.0621908 30.672376) with tilt (-0.097124108 0.79127563 -1.281516) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29300653 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025286415 estimated relative force accuracy = 7.6149286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.10929043 -7.064171 -94928.196 -64858.533 -24760.302 4027.8993 8022.0873 -8751.2451 -162.90366 -93686.846 -64010.395 -24436.518 3975.2275 7917.1847 -8636.8074 Loop time of 1.011e-06 on 1 procs for 0 steps with 1512 atoms 296.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.011e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13811 ave 13811 max 13811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 755268 ave 755268 max 755268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 755268 Ave neighs/atom = 499.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9040832 -9.0621908 -30.672376) to (7.9040832 9.0621908 30.672376) with tilt (-0.097124108 0.79127563 -1.281516) triclinic box = (-7.9040832 -9.0644524 -30.672376) to (7.9040832 9.0644524 30.672376) with tilt (-0.097124108 0.79127563 -1.281516) triclinic box = (-7.9040832 -9.0644524 -30.680031) to (7.9040832 9.0644524 30.680031) with tilt (-0.097124108 0.79127563 -1.281516) triclinic box = (-7.9040832 -9.0644524 -30.680031) to (7.9040832 9.0644524 30.680031) with tilt (-0.097148347 0.79127563 -1.281516) triclinic box = (-7.9040832 -9.0644524 -30.680031) to (7.9040832 9.0644524 30.680031) with tilt (-0.097148347 0.7914731 -1.281516) triclinic box = (-7.9040832 -9.0644524 -30.680031) to (7.9040832 9.0644524 30.680031) with tilt (-0.097148347 0.7914731 -1.2818359) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29299395 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025303707 estimated relative force accuracy = 7.6201361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.12480395 -7.0638317 -96690.21 -66672.618 -26400.632 4005.1606 8033.7693 -8676.2212 -162.89583 -95425.818 -65800.757 -26055.398 3952.7862 7928.7139 -8562.7646 Loop time of 9.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13811 ave 13811 max 13811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754710 ave 754710 max 754710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754710 Ave neighs/atom = 499.14683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9060553 -9.0644524 -30.680031) to (7.9060553 9.0644524 30.680031) with tilt (-0.097148347 0.7914731 -1.2818359) triclinic box = (-7.9060553 -9.066714 -30.680031) to (7.9060553 9.066714 30.680031) with tilt (-0.097148347 0.7914731 -1.2818359) triclinic box = (-7.9060553 -9.066714 -30.687685) to (7.9060553 9.066714 30.687685) with tilt (-0.097148347 0.7914731 -1.2818359) triclinic box = (-7.9060553 -9.066714 -30.687685) to (7.9060553 9.066714 30.687685) with tilt (-0.097172586 0.7914731 -1.2818359) triclinic box = (-7.9060553 -9.066714 -30.687685) to (7.9060553 9.066714 30.687685) with tilt (-0.097172586 0.79167057 -1.2818359) triclinic box = (-7.9060553 -9.066714 -30.687685) to (7.9060553 9.066714 30.687685) with tilt (-0.097172586 0.79167057 -1.2821557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29298136 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025321008 estimated relative force accuracy = 7.6253465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.14031717 -7.0634828 -98450.453 -68484.732 -28039.214 3982.3941 8045.5026 -8601.359 -162.88779 -97163.042 -67589.175 -27672.553 3930.3174 7940.2937 -8488.8814 Loop time of 1.051e-06 on 1 procs for 0 steps with 1512 atoms 380.6% 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 | | 1.051e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13811 ave 13811 max 13811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 754128 ave 754128 max 754128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 754128 Ave neighs/atom = 498.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9080273 -9.066714 -30.687685) to (7.9080273 9.066714 30.687685) with tilt (-0.097172586 0.79167057 -1.2821557) triclinic box = (-7.9080273 -9.0689756 -30.687685) to (7.9080273 9.0689756 30.687685) with tilt (-0.097172586 0.79167057 -1.2821557) triclinic box = (-7.9080273 -9.0689756 -30.69534) to (7.9080273 9.0689756 30.69534) with tilt (-0.097172586 0.79167057 -1.2821557) triclinic box = (-7.9080273 -9.0689756 -30.69534) to (7.9080273 9.0689756 30.69534) with tilt (-0.097196824 0.79167057 -1.2821557) triclinic box = (-7.9080273 -9.0689756 -30.69534) to (7.9080273 9.0689756 30.69534) with tilt (-0.097196824 0.79186805 -1.2821557) triclinic box = (-7.9080273 -9.0689756 -30.69534) to (7.9080273 9.0689756 30.69534) with tilt (-0.097196824 0.79186805 -1.2824755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29296878 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002533832 estimated relative force accuracy = 7.6305598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.15583277 -7.0631239 -100208.72 -70294.984 -29676.027 3959.6216 8057.2379 -8526.5669 -162.87951 -98898.316 -69375.755 -29287.961 3907.8426 7951.8755 -8415.0673 Loop time of 9.62e-07 on 1 procs for 0 steps with 1512 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 753612 ave 753612 max 753612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 753612 Ave neighs/atom = 498.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9099994 -9.0689756 -30.69534) to (7.9099994 9.0689756 30.69534) with tilt (-0.097196824 0.79186805 -1.2824755) triclinic box = (-7.9099994 -9.0712372 -30.69534) to (7.9099994 9.0712372 30.69534) with tilt (-0.097196824 0.79186805 -1.2824755) triclinic box = (-7.9099994 -9.0712372 -30.702995) to (7.9099994 9.0712372 30.702995) with tilt (-0.097196824 0.79186805 -1.2824755) triclinic box = (-7.9099994 -9.0712372 -30.702995) to (7.9099994 9.0712372 30.702995) with tilt (-0.097221063 0.79186805 -1.2824755) triclinic box = (-7.9099994 -9.0712372 -30.702995) to (7.9099994 9.0712372 30.702995) with tilt (-0.097221063 0.79206552 -1.2824755) triclinic box = (-7.9099994 -9.0712372 -30.702995) to (7.9099994 9.0712372 30.702995) with tilt (-0.097221063 0.79206552 -1.2827953) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2929562 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025355642 estimated relative force accuracy = 7.6357761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.17135027 -7.0627558 -101965.21 -72103.395 -31311.063 3936.8529 8069.023 -8451.9335 -162.87102 -100631.83 -71160.518 -30901.617 3885.3717 7963.5066 -8341.4098 Loop time of 1.102e-06 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13802 ave 13802 max 13802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 752874 ave 752874 max 752874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752874 Ave neighs/atom = 497.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9119715 -9.0712372 -30.702995) to (7.9119715 9.0712372 30.702995) with tilt (-0.097221063 0.79206552 -1.2827953) triclinic box = (-7.9119715 -9.0734987 -30.702995) to (7.9119715 9.0734987 30.702995) with tilt (-0.097221063 0.79206552 -1.2827953) triclinic box = (-7.9119715 -9.0734987 -30.710649) to (7.9119715 9.0734987 30.710649) with tilt (-0.097221063 0.79206552 -1.2827953) triclinic box = (-7.9119715 -9.0734987 -30.710649) to (7.9119715 9.0734987 30.710649) with tilt (-0.097245301 0.79206552 -1.2827953) triclinic box = (-7.9119715 -9.0734987 -30.710649) to (7.9119715 9.0734987 30.710649) with tilt (-0.097245301 0.79226299 -1.2827953) triclinic box = (-7.9119715 -9.0734987 -30.710649) to (7.9119715 9.0734987 30.710649) with tilt (-0.097245301 0.79226299 -1.2831151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29294363 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025372973 estimated relative force accuracy = 7.6409954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.18686945 -7.0623777 -103719.83 -73909.881 -32944.284 3914.1051 8080.8114 -8377.4589 -162.8623 -102363.51 -72943.381 -32513.48 3862.9214 7975.1408 -8267.9091 Loop time of 1.442e-06 on 1 procs for 0 steps with 1512 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 | | 1.442e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13797 ave 13797 max 13797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 752322 ave 752322 max 752322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752322 Ave neighs/atom = 497.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9139436 -9.0734987 -30.710649) to (7.9139436 9.0734987 30.710649) with tilt (-0.097245301 0.79226299 -1.2831151) triclinic box = (-7.9139436 -9.0757603 -30.710649) to (7.9139436 9.0757603 30.710649) with tilt (-0.097245301 0.79226299 -1.2831151) triclinic box = (-7.9139436 -9.0757603 -30.718304) to (7.9139436 9.0757603 30.718304) with tilt (-0.097245301 0.79226299 -1.2831151) triclinic box = (-7.9139436 -9.0757603 -30.718304) to (7.9139436 9.0757603 30.718304) with tilt (-0.09726954 0.79226299 -1.2831151) triclinic box = (-7.9139436 -9.0757603 -30.718304) to (7.9139436 9.0757603 30.718304) with tilt (-0.09726954 0.79246047 -1.2831151) triclinic box = (-7.9139436 -9.0757603 -30.718304) to (7.9139436 9.0757603 30.718304) with tilt (-0.09726954 0.79246047 -1.283435) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29293105 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025390314 estimated relative force accuracy = 7.6462177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.20238908 -7.0619903 -105472.69 -75714.512 -34575.816 3891.2501 8092.6498 -8303.1098 -162.85337 -104093.45 -74724.413 -34123.678 3840.3652 7986.8244 -8194.5323 Loop time of 9.52e-07 on 1 procs for 0 steps with 1512 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13797 ave 13797 max 13797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 751680 ave 751680 max 751680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751680 Ave neighs/atom = 497.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9159157 -9.0757603 -30.718304) to (7.9159157 9.0757603 30.718304) with tilt (-0.09726954 0.79246047 -1.283435) triclinic box = (-7.9159157 -9.0780219 -30.718304) to (7.9159157 9.0780219 30.718304) with tilt (-0.09726954 0.79246047 -1.283435) triclinic box = (-7.9159157 -9.0780219 -30.725959) to (7.9159157 9.0780219 30.725959) with tilt (-0.09726954 0.79246047 -1.283435) triclinic box = (-7.9159157 -9.0780219 -30.725959) to (7.9159157 9.0780219 30.725959) with tilt (-0.097293779 0.79246047 -1.283435) triclinic box = (-7.9159157 -9.0780219 -30.725959) to (7.9159157 9.0780219 30.725959) with tilt (-0.097293779 0.79265794 -1.283435) triclinic box = (-7.9159157 -9.0780219 -30.725959) to (7.9159157 9.0780219 30.725959) with tilt (-0.097293779 0.79265794 -1.2837548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29291847 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025407665 estimated relative force accuracy = 7.6514429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.21791051 -7.0615933 -107223.78 -77517.307 -36205.589 3868.4862 8104.4899 -8228.9117 -162.84421 -105821.64 -76503.634 -35732.138 3817.899 7998.5096 -8121.3044 Loop time of 1.002e-06 on 1 procs for 0 steps with 1512 atoms 399.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13797 ave 13797 max 13797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 751128 ave 751128 max 751128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 751128 Ave neighs/atom = 496.77778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9178877 -9.0780219 -30.725959) to (7.9178877 9.0780219 30.725959) with tilt (-0.097293779 0.79265794 -1.2837548) triclinic box = (-7.9178877 -9.0802835 -30.725959) to (7.9178877 9.0802835 30.725959) with tilt (-0.097293779 0.79265794 -1.2837548) triclinic box = (-7.9178877 -9.0802835 -30.733613) to (7.9178877 9.0802835 30.733613) with tilt (-0.097293779 0.79265794 -1.2837548) triclinic box = (-7.9178877 -9.0802835 -30.733613) to (7.9178877 9.0802835 30.733613) with tilt (-0.097318017 0.79265794 -1.2837548) triclinic box = (-7.9178877 -9.0802835 -30.733613) to (7.9178877 9.0802835 30.733613) with tilt (-0.097318017 0.79285541 -1.2837548) triclinic box = (-7.9178877 -9.0802835 -30.733613) to (7.9178877 9.0802835 30.733613) with tilt (-0.097318017 0.79285541 -1.2840746) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2929059 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025425026 estimated relative force accuracy = 7.6566711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.23343356 -7.0611867 -108973.05 -79318.141 -37833.599 3845.6682 8116.3744 -8154.8419 -162.83483 -107548.03 -78280.919 -37338.859 3795.3794 8010.2387 -8048.2032 Loop time of 1.072e-06 on 1 procs for 0 steps with 1512 atoms 279.9% 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 | | 1.072e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13788 ave 13788 max 13788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 750438 ave 750438 max 750438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 750438 Ave neighs/atom = 496.32143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9198598 -9.0802835 -30.733613) to (7.9198598 9.0802835 30.733613) with tilt (-0.097318017 0.79285541 -1.2840746) triclinic box = (-7.9198598 -9.0825451 -30.733613) to (7.9198598 9.0825451 30.733613) with tilt (-0.097318017 0.79285541 -1.2840746) triclinic box = (-7.9198598 -9.0825451 -30.741268) to (7.9198598 9.0825451 30.741268) with tilt (-0.097318017 0.79285541 -1.2840746) triclinic box = (-7.9198598 -9.0825451 -30.741268) to (7.9198598 9.0825451 30.741268) with tilt (-0.097342256 0.79285541 -1.2840746) triclinic box = (-7.9198598 -9.0825451 -30.741268) to (7.9198598 9.0825451 30.741268) with tilt (-0.097342256 0.79305289 -1.2840746) triclinic box = (-7.9198598 -9.0825451 -30.741268) to (7.9198598 9.0825451 30.741268) with tilt (-0.097342256 0.79305289 -1.2843944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29289333 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025442397 estimated relative force accuracy = 7.6619022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.24895697 -7.0607704 -110720.5 -81116.972 -39459.921 3822.932 8128.3305 -8080.8788 -162.82523 -109272.64 -80056.227 -38943.915 3772.9405 8022.0385 -7975.2073 Loop time of 1.002e-06 on 1 procs for 0 steps with 1512 atoms 299.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13788 ave 13788 max 13788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 749826 ave 749826 max 749826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749826 Ave neighs/atom = 495.91667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9218319 -9.0825451 -30.741268) to (7.9218319 9.0825451 30.741268) with tilt (-0.097342256 0.79305289 -1.2843944) triclinic box = (-7.9218319 -9.0848067 -30.741268) to (7.9218319 9.0848067 30.741268) with tilt (-0.097342256 0.79305289 -1.2843944) triclinic box = (-7.9218319 -9.0848067 -30.748923) to (7.9218319 9.0848067 30.748923) with tilt (-0.097342256 0.79305289 -1.2843944) triclinic box = (-7.9218319 -9.0848067 -30.748923) to (7.9218319 9.0848067 30.748923) with tilt (-0.097366494 0.79305289 -1.2843944) triclinic box = (-7.9218319 -9.0848067 -30.748923) to (7.9218319 9.0848067 30.748923) with tilt (-0.097366494 0.79325036 -1.2843944) triclinic box = (-7.9218319 -9.0848067 -30.748923) to (7.9218319 9.0848067 30.748923) with tilt (-0.097366494 0.79325036 -1.2847142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29288076 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025459777 estimated relative force accuracy = 7.6671364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.26448177 -7.0603441 -112466.16 -82913.845 -41084.381 3800.1676 8140.3638 -8007.006 -162.8154 -110995.47 -81829.603 -40547.132 3750.4738 8033.9144 -7902.3006 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 atoms 325.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13788 ave 13788 max 13788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 749148 ave 749148 max 749148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 749148 Ave neighs/atom = 495.46825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.923804 -9.0848067 -30.748923) to (7.923804 9.0848067 30.748923) with tilt (-0.097366494 0.79325036 -1.2847142) triclinic box = (-7.923804 -9.0870683 -30.748923) to (7.923804 9.0870683 30.748923) with tilt (-0.097366494 0.79325036 -1.2847142) triclinic box = (-7.923804 -9.0870683 -30.756578) to (7.923804 9.0870683 30.756578) with tilt (-0.097366494 0.79325036 -1.2847142) triclinic box = (-7.923804 -9.0870683 -30.756578) to (7.923804 9.0870683 30.756578) with tilt (-0.097390733 0.79325036 -1.2847142) triclinic box = (-7.923804 -9.0870683 -30.756578) to (7.923804 9.0870683 30.756578) with tilt (-0.097390733 0.79344783 -1.2847142) triclinic box = (-7.923804 -9.0870683 -30.756578) to (7.923804 9.0870683 30.756578) with tilt (-0.097390733 0.79344783 -1.2850341) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29286819 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025477168 estimated relative force accuracy = 7.6723734e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.28000844 -7.0599084 -114210.05 -84708.825 -42707.181 3777.3785 8152.3438 -7933.3449 -162.80536 -112716.56 -83601.11 -42148.711 3727.9827 8045.7378 -7829.6026 Loop time of 9.02e-07 on 1 procs for 0 steps with 1512 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13743 ave 13743 max 13743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 748398 ave 748398 max 748398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 748398 Ave neighs/atom = 494.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.925776 -9.0870683 -30.756578) to (7.925776 9.0870683 30.756578) with tilt (-0.097390733 0.79344783 -1.2850341) triclinic box = (-7.925776 -9.0893299 -30.756578) to (7.925776 9.0893299 30.756578) with tilt (-0.097390733 0.79344783 -1.2850341) triclinic box = (-7.925776 -9.0893299 -30.764232) to (7.925776 9.0893299 30.764232) with tilt (-0.097390733 0.79344783 -1.2850341) triclinic box = (-7.925776 -9.0893299 -30.764232) to (7.925776 9.0893299 30.764232) with tilt (-0.097414972 0.79344783 -1.2850341) triclinic box = (-7.925776 -9.0893299 -30.764232) to (7.925776 9.0893299 30.764232) with tilt (-0.097414972 0.79364531 -1.2850341) triclinic box = (-7.925776 -9.0893299 -30.764232) to (7.925776 9.0893299 30.764232) with tilt (-0.097414972 0.79364531 -1.2853539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29285562 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025494568 estimated relative force accuracy = 7.6776135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.29553638 -7.059463 -115952.06 -86502.043 -44328.23 3754.5865 8164.3818 -7859.7946 -162.79509 -114435.78 -85370.878 -43748.562 3705.4888 8057.6184 -7757.0141 Loop time of 1.122e-06 on 1 procs for 0 steps with 1512 atoms 1069.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.122e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747558 ave 747558 max 747558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747558 Ave neighs/atom = 494.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.9277481 -9.0893299 -30.764232) to (7.9277481 9.0893299 30.764232) with tilt (-0.097414972 0.79364531 -1.2853539) triclinic box = (-7.9277481 -9.0915915 -30.764232) to (7.9277481 9.0915915 30.764232) with tilt (-0.097414972 0.79364531 -1.2853539) triclinic box = (-7.9277481 -9.0915915 -30.771887) to (7.9277481 9.0915915 30.771887) with tilt (-0.097414972 0.79364531 -1.2853539) triclinic box = (-7.9277481 -9.0915915 -30.771887) to (7.9277481 9.0915915 30.771887) with tilt (-0.09743921 0.79364531 -1.2853539) triclinic box = (-7.9277481 -9.0915915 -30.771887) to (7.9277481 9.0915915 30.771887) with tilt (-0.09743921 0.79384278 -1.2853539) triclinic box = (-7.9277481 -9.0915915 -30.771887) to (7.9277481 9.0915915 30.771887) with tilt (-0.09743921 0.79384278 -1.2856737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29284305 grid = 25 30 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00025511978 estimated relative force accuracy = 7.6828565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 104754 54000 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 10833 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.91 | 37.91 | 37.91 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0.31106482 -7.0590084 -117692.45 -88293.438 -45947.566 3731.7513 8176.4933 -7786.4061 -162.7846 -116153.42 -87138.849 -45346.722 3682.9521 8069.5715 -7684.5853 Loop time of 9.02e-07 on 1 procs for 0 steps with 1512 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13733 ave 13733 max 13733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746640 ave 746640 max 746640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746640 Ave neighs/atom = 493.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 13684.949648733932918 found at scale 0.99499999999999999556 at step number -20 Changing box ... triclinic box = (-7.848865 -9.0915915 -30.771887) to (7.848865 9.0915915 30.771887) with tilt (-0.09743921 0.79384278 -1.2856737) triclinic box = (-7.848865 -9.0011279 -30.771887) to (7.848865 9.0011279 30.771887) with tilt (-0.09743921 0.79384278 -1.2856737) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.09743921 0.79384278 -1.2856737) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.79384278 -1.2856737) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.78594385 -1.2856737) triclinic box = (-7.848865 -9.0011279 -30.465699) to (7.848865 9.0011279 30.465699) with tilt (-0.096469666 0.78594385 -1.2728809) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159685 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028771461 estimated relative force accuracy = 8.66444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 10833 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 10833 0 -7.0697035 -46657.845 -15150.985 20210.005 4637.0341 7723.7738 -10828.401 -163.03124 -46047.713 -14952.86 19945.724 4576.3968 7622.7721 -10686.801 11000 0 -7.0718346 15.914212 16.847702 2.0217096 44.245847 2215.3978 -3046.5467 -163.08038 15.706106 16.627389 1.9952722 43.667256 2186.4276 -3006.7078 11038 0 -7.0718536 130.58283 149.12884 107.63153 15.694465 244.39537 -116.60527 -163.08082 128.87523 147.17873 106.22407 15.489232 241.19948 -115.08046 Loop time of 7.98972 on 1 procs for 205 steps with 1512 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 = -163.031237752371 -163.080820054235 -163.080820054235 Force two-norm initial, final = 13224.068 52.064348 Force max component initial, final = 11565.889 30.03463 Final line search alpha, max atom move = 6.5029101e-09 1.953125e-07 Iterations, force evaluations = 205 224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6149 | 3.6149 | 3.6149 | 0.0 | 45.24 Bond | 0.24619 | 0.24619 | 0.24619 | 0.0 | 3.08 Kspace | 1.6678 | 1.6678 | 1.6678 | 0.0 | 20.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 0.20 Output | 9.7263e-05 | 9.7263e-05 | 9.7263e-05 | 0.0 | 0.00 Modify | 0.0016915 | 0.0016915 | 0.0016915 | 0.0 | 0.02 Other | | 2.443 | | | 30.58 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13965 ave 13965 max 13965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769776 ave 769776 max 769776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769776 Ave neighs/atom = 509.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170539 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028590314 estimated relative force accuracy = 8.609888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 11038 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 11038 0.36437191 -7.0718536 120.83763 117.97375 103.12144 4.1179644 242.18597 -126.8716 -163.08082 119.25747 116.43104 101.77294 4.0641149 239.01897 -125.21254 12000 0.0062758768 -7.0735491 -21081.497 -12322.65 -10821.018 -328.56501 8094.6403 -7894.9535 -163.11992 -20805.82 -12161.51 -10679.514 -324.26845 7988.7888 -7791.7133 13000 0.011203501 -7.0741856 -21760.592 -13138.174 -12015.682 978.65141 5994.4935 -1464.5876 -163.1346 -21476.034 -12966.369 -11858.556 965.85385 5916.1051 -1445.4356 14000 0.035541068 -7.0755305 -22116.334 -14897.894 -14978.242 2213.6063 -276.98349 4785.4505 -163.16561 -21827.125 -14703.078 -14782.376 2184.6596 -273.36145 4722.8724 15000 0.0061717107 -7.0775629 -22928.474 -17648.241 -19421.534 2755.0046 -4054.5491 5815.9982 -163.21248 -22628.644 -17417.46 -19167.563 2718.9782 -4001.5288 5739.9439 16000 0.00068821137 -7.0776812 -23024.156 -17753.276 -19656.692 2717.6921 -4090.6341 5771.2611 -163.21521 -22723.075 -17521.121 -19399.646 2682.1536 -4037.142 5695.7919 17000 0.0009172669 -7.0776899 -23014.597 -17767.462 -19635.013 2720.2416 -4094.9939 5764.3185 -163.21541 -22713.641 -17535.122 -19378.251 2684.6697 -4041.4448 5688.9401 17650 0.00036512621 -7.0776911 -23017.088 -17765.476 -19639.386 2718.5405 -4090.9577 5766.0353 -163.21544 -22716.1 -17533.161 -19382.567 2682.9908 -4037.4614 5690.6344 Loop time of 151.508 on 1 procs for 6612 steps with 1512 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 = -163.080820319636 -163.215435483856 -163.215435531042 Force two-norm initial, final = 313.81624 0.23030477 Force max component initial, final = 8.4026158 0.0084200106 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 6612 6617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.28 | 102.28 | 102.28 | 0.0 | 67.51 Bond | 6.1651 | 6.1651 | 6.1651 | 0.0 | 4.07 Kspace | 42.452 | 42.452 | 42.452 | 0.0 | 28.02 Neigh | 0.090049 | 0.090049 | 0.090049 | 0.0 | 0.06 Comm | 0.31226 | 0.31226 | 0.31226 | 0.0 | 0.21 Output | 0.00046315 | 0.00046315 | 0.00046315 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.207 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14139 ave 14139 max 14139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776514 ave 776514 max 776514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776514 Ave neighs/atom = 513.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 3 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-7.7450961 -8.9793146 -30.625989) to (7.7450961 8.9793146 30.625989) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7450961 -8.9344181 -30.625989) to (7.7450961 8.9344181 30.625989) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7450961 -8.9344181 -30.472859) to (7.7450961 8.9344181 30.472859) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7450961 -8.9344181 -30.472859) to (7.7450961 8.9344181 30.472859) with tilt (-0.053164035 0.91490564 -1.5256914) triclinic box = (-7.7450961 -8.9344181 -30.472859) to (7.7450961 8.9344181 30.472859) with tilt (-0.053164035 0.91033111 -1.5256914) triclinic box = (-7.7450961 -8.9344181 -30.472859) to (7.7450961 8.9344181 30.472859) with tilt (-0.053164035 0.91033111 -1.518063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196197 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028196159 estimated relative force accuracy = 8.4911896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.30910551 -7.0779326 13790.097 19729.047 14295.712 3475.0019 -4809.4313 4653.4795 -163.22101 13609.768 19471.055 14108.771 3429.5603 -4746.5397 4592.6272 Loop time of 9.41e-07 on 1 procs for 0 steps with 1512 atoms 212.5% 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 | | 9.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786846 ave 786846 max 786846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786846 Ave neighs/atom = 520.40079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7470421 -8.9344181 -30.472859) to (7.7470421 8.9344181 30.472859) with tilt (-0.053164035 0.91033111 -1.518063) triclinic box = (-7.7470421 -8.9366629 -30.472859) to (7.7470421 8.9366629 30.472859) with tilt (-0.053164035 0.91033111 -1.518063) triclinic box = (-7.7470421 -8.9366629 -30.480515) to (7.7470421 8.9366629 30.480515) with tilt (-0.053164035 0.91033111 -1.518063) triclinic box = (-7.7470421 -8.9366629 -30.480515) to (7.7470421 8.9366629 30.480515) with tilt (-0.053177392 0.91033111 -1.518063) triclinic box = (-7.7470421 -8.9366629 -30.480515) to (7.7470421 8.9366629 30.480515) with tilt (-0.053177392 0.91055984 -1.518063) triclinic box = (-7.7470421 -8.9366629 -30.480515) to (7.7470421 8.9366629 30.480515) with tilt (-0.053177392 0.91055984 -1.5184444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194912 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028215764 estimated relative force accuracy = 8.4970936e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.29368284 -7.0780108 11931.058 17835.805 12581.346 3436.7393 -4772.9677 4709.5041 -163.22281 11775.039 17602.57 12416.823 3391.798 -4710.5529 4647.9191 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14235 ave 14235 max 14235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786258 ave 786258 max 786258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786258 Ave neighs/atom = 520.0119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7489881 -8.9366629 -30.480515) to (7.7489881 8.9366629 30.480515) with tilt (-0.053177392 0.91055984 -1.5184444) triclinic box = (-7.7489881 -8.9389077 -30.480515) to (7.7489881 8.9389077 30.480515) with tilt (-0.053177392 0.91055984 -1.5184444) triclinic box = (-7.7489881 -8.9389077 -30.488172) to (7.7489881 8.9389077 30.488172) with tilt (-0.053177392 0.91055984 -1.5184444) triclinic box = (-7.7489881 -8.9389077 -30.488172) to (7.7489881 8.9389077 30.488172) with tilt (-0.05319075 0.91055984 -1.5184444) triclinic box = (-7.7489881 -8.9389077 -30.488172) to (7.7489881 8.9389077 30.488172) with tilt (-0.05319075 0.91078857 -1.5184444) triclinic box = (-7.7489881 -8.9389077 -30.488172) to (7.7489881 8.9389077 30.488172) with tilt (-0.05319075 0.91078857 -1.5188258) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193628 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002823538 estimated relative force accuracy = 8.5030009e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.2782585 -7.0780799 10074.254 15944.391 10868.775 3398.504 -4736.5848 4765.4812 -163.2244 9942.5152 15735.891 10726.647 3354.0627 -4674.6457 4703.1643 Loop time of 8.51e-07 on 1 procs for 0 steps with 1512 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785724 ave 785724 max 785724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785724 Ave neighs/atom = 519.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7509341 -8.9389077 -30.488172) to (7.7509341 8.9389077 30.488172) with tilt (-0.05319075 0.91078857 -1.5188258) triclinic box = (-7.7509341 -8.9411525 -30.488172) to (7.7509341 8.9411525 30.488172) with tilt (-0.05319075 0.91078857 -1.5188258) triclinic box = (-7.7509341 -8.9411525 -30.495828) to (7.7509341 8.9411525 30.495828) with tilt (-0.05319075 0.91078857 -1.5188258) triclinic box = (-7.7509341 -8.9411525 -30.495828) to (7.7509341 8.9411525 30.495828) with tilt (-0.053204108 0.91078857 -1.5188258) triclinic box = (-7.7509341 -8.9411525 -30.495828) to (7.7509341 8.9411525 30.495828) with tilt (-0.053204108 0.91101729 -1.5188258) triclinic box = (-7.7509341 -8.9411525 -30.495828) to (7.7509341 8.9411525 30.495828) with tilt (-0.053204108 0.91101729 -1.5192072) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192344 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028255007 estimated relative force accuracy = 8.5089114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.26283173 -7.0781391 8219.4713 14054.945 9158.1239 3360.3518 -4700.23 4821.4387 -163.22577 8111.9875 13871.153 9038.3656 3316.4093 -4638.7664 4758.39 Loop time of 8.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785256 ave 785256 max 785256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785256 Ave neighs/atom = 519.34921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7528801 -8.9411525 -30.495828) to (7.7528801 8.9411525 30.495828) with tilt (-0.053204108 0.91101729 -1.5192072) triclinic box = (-7.7528801 -8.9433974 -30.495828) to (7.7528801 8.9433974 30.495828) with tilt (-0.053204108 0.91101729 -1.5192072) triclinic box = (-7.7528801 -8.9433974 -30.503485) to (7.7528801 8.9433974 30.503485) with tilt (-0.053204108 0.91101729 -1.5192072) triclinic box = (-7.7528801 -8.9433974 -30.503485) to (7.7528801 8.9433974 30.503485) with tilt (-0.053217466 0.91101729 -1.5192072) triclinic box = (-7.7528801 -8.9433974 -30.503485) to (7.7528801 8.9433974 30.503485) with tilt (-0.053217466 0.91124602 -1.5192072) triclinic box = (-7.7528801 -8.9433974 -30.503485) to (7.7528801 8.9433974 30.503485) with tilt (-0.053217466 0.91124602 -1.5195887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919106 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028274645 estimated relative force accuracy = 8.5148252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.24740442 -7.0781886 6366.7955 12167.531 7449.3662 3322.2157 -4663.9504 4877.3096 -163.22691 6283.5386 12008.419 7351.9528 3278.772 -4602.9612 4813.5303 Loop time of 8.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784728 ave 784728 max 784728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784728 Ave neighs/atom = 519 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7548261 -8.9433974 -30.503485) to (7.7548261 8.9433974 30.503485) with tilt (-0.053217466 0.91124602 -1.5195887) triclinic box = (-7.7548261 -8.9456422 -30.503485) to (7.7548261 8.9456422 30.503485) with tilt (-0.053217466 0.91124602 -1.5195887) triclinic box = (-7.7548261 -8.9456422 -30.511141) to (7.7548261 8.9456422 30.511141) with tilt (-0.053217466 0.91124602 -1.5195887) triclinic box = (-7.7548261 -8.9456422 -30.511141) to (7.7548261 8.9456422 30.511141) with tilt (-0.053230824 0.91124602 -1.5195887) triclinic box = (-7.7548261 -8.9456422 -30.511141) to (7.7548261 8.9456422 30.511141) with tilt (-0.053230824 0.91147475 -1.5195887) triclinic box = (-7.7548261 -8.9456422 -30.511141) to (7.7548261 8.9456422 30.511141) with tilt (-0.053230824 0.91147475 -1.5199701) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189776 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028294293 estimated relative force accuracy = 8.5207422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.23197487 -7.0782288 4515.7266 10282.053 5742.4447 3284.1361 -4627.7535 4933.1336 -163.22784 4456.6757 10147.597 5667.3523 3241.1904 -4567.2376 4868.6243 Loop time of 8.21e-07 on 1 procs for 0 steps with 1512 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784236 ave 784236 max 784236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784236 Ave neighs/atom = 518.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7567721 -8.9456422 -30.511141) to (7.7567721 8.9456422 30.511141) with tilt (-0.053230824 0.91147475 -1.5199701) triclinic box = (-7.7567721 -8.947887 -30.511141) to (7.7567721 8.947887 30.511141) with tilt (-0.053230824 0.91147475 -1.5199701) triclinic box = (-7.7567721 -8.947887 -30.518798) to (7.7567721 8.947887 30.518798) with tilt (-0.053230824 0.91147475 -1.5199701) triclinic box = (-7.7567721 -8.947887 -30.518798) to (7.7567721 8.947887 30.518798) with tilt (-0.053244181 0.91147475 -1.5199701) triclinic box = (-7.7567721 -8.947887 -30.518798) to (7.7567721 8.947887 30.518798) with tilt (-0.053244181 0.91170347 -1.5199701) triclinic box = (-7.7567721 -8.947887 -30.518798) to (7.7567721 8.947887 30.518798) with tilt (-0.053244181 0.91170347 -1.5203515) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188492 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028313952 estimated relative force accuracy = 8.5266625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.21654372 -7.0782596 2666.5153 8398.66 4037.3573 3246.0749 -4591.5784 4988.8513 -163.22855 2631.646 8288.8329 3984.5619 3203.6268 -4531.5356 4923.6135 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783798 ave 783798 max 783798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783798 Ave neighs/atom = 518.38492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7587181 -8.947887 -30.518798) to (7.7587181 8.947887 30.518798) with tilt (-0.053244181 0.91170347 -1.5203515) triclinic box = (-7.7587181 -8.9501319 -30.518798) to (7.7587181 8.9501319 30.518798) with tilt (-0.053244181 0.91170347 -1.5203515) triclinic box = (-7.7587181 -8.9501319 -30.526454) to (7.7587181 8.9501319 30.526454) with tilt (-0.053244181 0.91170347 -1.5203515) triclinic box = (-7.7587181 -8.9501319 -30.526454) to (7.7587181 8.9501319 30.526454) with tilt (-0.053257539 0.91170347 -1.5203515) triclinic box = (-7.7587181 -8.9501319 -30.526454) to (7.7587181 8.9501319 30.526454) with tilt (-0.053257539 0.9119322 -1.5203515) triclinic box = (-7.7587181 -8.9501319 -30.526454) to (7.7587181 8.9501319 30.526454) with tilt (-0.053257539 0.9119322 -1.5207329) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187209 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028333622 estimated relative force accuracy = 8.5325861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.20111124 -7.0782807 819.30609 6517.2984 2334.3319 3208.147 -4555.4468 5044.6203 -163.22903 808.59224 6432.0734 2303.8065 3166.1949 -4495.8764 4978.6532 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783414 ave 783414 max 783414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783414 Ave neighs/atom = 518.13095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7606641 -8.9501319 -30.526454) to (7.7606641 8.9501319 30.526454) with tilt (-0.053257539 0.9119322 -1.5207329) triclinic box = (-7.7606641 -8.9523767 -30.526454) to (7.7606641 8.9523767 30.526454) with tilt (-0.053257539 0.9119322 -1.5207329) triclinic box = (-7.7606641 -8.9523767 -30.534111) to (7.7606641 8.9523767 30.534111) with tilt (-0.053257539 0.9119322 -1.5207329) triclinic box = (-7.7606641 -8.9523767 -30.534111) to (7.7606641 8.9523767 30.534111) with tilt (-0.053270897 0.9119322 -1.5207329) triclinic box = (-7.7606641 -8.9523767 -30.534111) to (7.7606641 8.9523767 30.534111) with tilt (-0.053270897 0.91216093 -1.5207329) triclinic box = (-7.7606641 -8.9523767 -30.534111) to (7.7606641 8.9523767 30.534111) with tilt (-0.053270897 0.91216093 -1.5211143) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185925 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028353303 estimated relative force accuracy = 8.5385128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.18567722 -7.0782922 -1025.8743 4637.8843 633.04824 3170.2525 -4519.3825 5100.4144 -163.2293 -1012.4592 4577.2359 624.77004 3128.796 -4460.2837 5033.7176 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782874 ave 782874 max 782874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782874 Ave neighs/atom = 517.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7626101 -8.9523767 -30.534111) to (7.7626101 8.9523767 30.534111) with tilt (-0.053270897 0.91216093 -1.5211143) triclinic box = (-7.7626101 -8.9546215 -30.534111) to (7.7626101 8.9546215 30.534111) with tilt (-0.053270897 0.91216093 -1.5211143) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053270897 0.91216093 -1.5211143) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91216093 -1.5211143) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91238965 -1.5211143) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91238965 -1.5214958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184642 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028372994 estimated relative force accuracy = 8.5444429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.17024133 -7.0782948 -2869.3363 2760.3663 -1066.4443 3132.3879 -4483.3782 5156.1485 -163.22936 -2831.8147 2724.2697 -1052.4987 3091.4265 -4424.7503 5088.7229 Loop time of 8.01e-07 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.01e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782340 ave 782340 max 782340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782340 Ave neighs/atom = 517.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7645561 -8.9546215 -30.541767) to (7.7645561 8.9546215 30.541767) with tilt (-0.053284255 0.91238965 -1.5214958) triclinic box = (-7.7645561 -8.9568663 -30.541767) to (7.7645561 8.9568663 30.541767) with tilt (-0.053284255 0.91238965 -1.5214958) triclinic box = (-7.7645561 -8.9568663 -30.549424) to (7.7645561 8.9568663 30.549424) with tilt (-0.053284255 0.91238965 -1.5214958) triclinic box = (-7.7645561 -8.9568663 -30.549424) to (7.7645561 8.9568663 30.549424) with tilt (-0.053297613 0.91238965 -1.5214958) triclinic box = (-7.7645561 -8.9568663 -30.549424) to (7.7645561 8.9568663 30.549424) with tilt (-0.053297613 0.91261838 -1.5214958) triclinic box = (-7.7645561 -8.9568663 -30.549424) to (7.7645561 8.9568663 30.549424) with tilt (-0.053297613 0.91261838 -1.5218772) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183359 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028392696 estimated relative force accuracy = 8.5503762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.15480368 -7.0782875 -4710.6639 884.63362 -2764.1181 3094.5212 -4447.4087 5211.7977 -163.22919 -4649.0638 873.0655 -2727.9724 3054.055 -4389.2512 5143.6444 Loop time of 9.72e-07 on 1 procs for 0 steps with 1512 atoms 308.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781794 ave 781794 max 781794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781794 Ave neighs/atom = 517.05952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7665021 -8.9568663 -30.549424) to (7.7665021 8.9568663 30.549424) with tilt (-0.053297613 0.91261838 -1.5218772) triclinic box = (-7.7665021 -8.9591112 -30.549424) to (7.7665021 8.9591112 30.549424) with tilt (-0.053297613 0.91261838 -1.5218772) triclinic box = (-7.7665021 -8.9591112 -30.55708) to (7.7665021 8.9591112 30.55708) with tilt (-0.053297613 0.91261838 -1.5218772) triclinic box = (-7.7665021 -8.9591112 -30.55708) to (7.7665021 8.9591112 30.55708) with tilt (-0.05331097 0.91261838 -1.5218772) triclinic box = (-7.7665021 -8.9591112 -30.55708) to (7.7665021 8.9591112 30.55708) with tilt (-0.05331097 0.9128471 -1.5218772) triclinic box = (-7.7665021 -8.9591112 -30.55708) to (7.7665021 8.9591112 30.55708) with tilt (-0.05331097 0.9128471 -1.5222586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182077 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028412409 estimated relative force accuracy = 8.5563127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.13936522 -7.0782708 -6550.0843 -989.10623 -4459.8883 3056.6236 -4411.593 5267.4059 -163.2288 -6464.4306 -976.17195 -4401.5675 3016.6529 -4353.9038 5198.5254 Loop time of 9.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781188 ave 781188 max 781188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781188 Ave neighs/atom = 516.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7684482 -8.9591112 -30.55708) to (7.7684482 8.9591112 30.55708) with tilt (-0.05331097 0.9128471 -1.5222586) triclinic box = (-7.7684482 -8.961356 -30.55708) to (7.7684482 8.961356 30.55708) with tilt (-0.05331097 0.9128471 -1.5222586) triclinic box = (-7.7684482 -8.961356 -30.564737) to (7.7684482 8.961356 30.564737) with tilt (-0.05331097 0.9128471 -1.5222586) triclinic box = (-7.7684482 -8.961356 -30.564737) to (7.7684482 8.961356 30.564737) with tilt (-0.053324328 0.9128471 -1.5222586) triclinic box = (-7.7684482 -8.961356 -30.564737) to (7.7684482 8.961356 30.564737) with tilt (-0.053324328 0.91307583 -1.5222586) triclinic box = (-7.7684482 -8.961356 -30.564737) to (7.7684482 8.961356 30.564737) with tilt (-0.053324328 0.91307583 -1.52264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180794 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028432133 estimated relative force accuracy = 8.5622525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.12392483 -7.0782443 -8387.5154 -2860.9447 -6153.7547 3018.7941 -4375.7406 5322.983 -163.22819 -8277.8341 -2823.5329 -6073.2837 2979.3181 -4318.5202 5253.3757 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780444 ave 780444 max 780444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780444 Ave neighs/atom = 516.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7703942 -8.961356 -30.564737) to (7.7703942 8.961356 30.564737) with tilt (-0.053324328 0.91307583 -1.52264) triclinic box = (-7.7703942 -8.9636008 -30.564737) to (7.7703942 8.9636008 30.564737) with tilt (-0.053324328 0.91307583 -1.52264) triclinic box = (-7.7703942 -8.9636008 -30.572393) to (7.7703942 8.9636008 30.572393) with tilt (-0.053324328 0.91307583 -1.52264) triclinic box = (-7.7703942 -8.9636008 -30.572393) to (7.7703942 8.9636008 30.572393) with tilt (-0.053337686 0.91307583 -1.52264) triclinic box = (-7.7703942 -8.9636008 -30.572393) to (7.7703942 8.9636008 30.572393) with tilt (-0.053337686 0.91330456 -1.52264) triclinic box = (-7.7703942 -8.9636008 -30.572393) to (7.7703942 8.9636008 30.572393) with tilt (-0.053337686 0.91330456 -1.5230215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179512 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028451868 estimated relative force accuracy = 8.5681956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.10848281 -7.0782084 -10222.998 -4730.6868 -7845.8408 2981.1284 -4339.9646 5378.5659 -163.22737 -10089.315 -4668.8249 -7743.2429 2942.145 -4283.212 5308.2318 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779592 ave 779592 max 779592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779592 Ave neighs/atom = 515.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7723402 -8.9636008 -30.572393) to (7.7723402 8.9636008 30.572393) with tilt (-0.053337686 0.91330456 -1.5230215) triclinic box = (-7.7723402 -8.9658457 -30.572393) to (7.7723402 8.9658457 30.572393) with tilt (-0.053337686 0.91330456 -1.5230215) triclinic box = (-7.7723402 -8.9658457 -30.58005) to (7.7723402 8.9658457 30.58005) with tilt (-0.053337686 0.91330456 -1.5230215) triclinic box = (-7.7723402 -8.9658457 -30.58005) to (7.7723402 8.9658457 30.58005) with tilt (-0.053351044 0.91330456 -1.5230215) triclinic box = (-7.7723402 -8.9658457 -30.58005) to (7.7723402 8.9658457 30.58005) with tilt (-0.053351044 0.91353328 -1.5230215) triclinic box = (-7.7723402 -8.9658457 -30.58005) to (7.7723402 8.9658457 30.58005) with tilt (-0.053351044 0.91353328 -1.5234029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178229 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028471614 estimated relative force accuracy = 8.5741419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.0930394 -7.0781632 -12056.573 -6598.637 -9536.1499 2943.447 -4304.1907 5434.0364 -163.22632 -11898.912 -6512.3484 -9411.4483 2904.9563 -4247.906 5362.977 Loop time of 9.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778854 ave 778854 max 778854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778854 Ave neighs/atom = 515.11508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7742862 -8.9658457 -30.58005) to (7.7742862 8.9658457 30.58005) with tilt (-0.053351044 0.91353328 -1.5234029) triclinic box = (-7.7742862 -8.9680905 -30.58005) to (7.7742862 8.9680905 30.58005) with tilt (-0.053351044 0.91353328 -1.5234029) triclinic box = (-7.7742862 -8.9680905 -30.587706) to (7.7742862 8.9680905 30.587706) with tilt (-0.053351044 0.91353328 -1.5234029) triclinic box = (-7.7742862 -8.9680905 -30.587706) to (7.7742862 8.9680905 30.587706) with tilt (-0.053364402 0.91353328 -1.5234029) triclinic box = (-7.7742862 -8.9680905 -30.587706) to (7.7742862 8.9680905 30.587706) with tilt (-0.053364402 0.91376201 -1.5234029) triclinic box = (-7.7742862 -8.9680905 -30.587706) to (7.7742862 8.9680905 30.587706) with tilt (-0.053364402 0.91376201 -1.5237843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176947 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002849137 estimated relative force accuracy = 8.5800914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.077594478 -7.0781082 -13888.097 -8464.6556 -11224.544 2905.7443 -4268.579 5489.4016 -163.22505 -13706.487 -8353.9656 -11077.763 2867.7467 -4212.7599 5417.6181 Loop time of 9.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778398 ave 778398 max 778398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778398 Ave neighs/atom = 514.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7762322 -8.9680905 -30.587706) to (7.7762322 8.9680905 30.587706) with tilt (-0.053364402 0.91376201 -1.5237843) triclinic box = (-7.7762322 -8.9703353 -30.587706) to (7.7762322 8.9703353 30.587706) with tilt (-0.053364402 0.91376201 -1.5237843) triclinic box = (-7.7762322 -8.9703353 -30.595363) to (7.7762322 8.9703353 30.595363) with tilt (-0.053364402 0.91376201 -1.5237843) triclinic box = (-7.7762322 -8.9703353 -30.595363) to (7.7762322 8.9703353 30.595363) with tilt (-0.053377759 0.91376201 -1.5237843) triclinic box = (-7.7762322 -8.9703353 -30.595363) to (7.7762322 8.9703353 30.595363) with tilt (-0.053377759 0.91399074 -1.5237843) triclinic box = (-7.7762322 -8.9703353 -30.595363) to (7.7762322 8.9703353 30.595363) with tilt (-0.053377759 0.91399074 -1.5241657) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175665 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028511137 estimated relative force accuracy = 8.5860442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.062149707 -7.078044 -15717.765 -10328.601 -12911.181 2868.291 -4232.9595 5544.8248 -163.22357 -15512.228 -10193.537 -12742.345 2830.7831 -4177.6062 5472.3167 Loop time of 8.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777828 ave 777828 max 777828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777828 Ave neighs/atom = 514.43651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7781782 -8.9703353 -30.595363) to (7.7781782 8.9703353 30.595363) with tilt (-0.053377759 0.91399074 -1.5241657) triclinic box = (-7.7781782 -8.9725801 -30.595363) to (7.7781782 8.9725801 30.595363) with tilt (-0.053377759 0.91399074 -1.5241657) triclinic box = (-7.7781782 -8.9725801 -30.603019) to (7.7781782 8.9725801 30.603019) with tilt (-0.053377759 0.91399074 -1.5241657) triclinic box = (-7.7781782 -8.9725801 -30.603019) to (7.7781782 8.9725801 30.603019) with tilt (-0.053391117 0.91399074 -1.5241657) triclinic box = (-7.7781782 -8.9725801 -30.603019) to (7.7781782 8.9725801 30.603019) with tilt (-0.053391117 0.91421946 -1.5241657) triclinic box = (-7.7781782 -8.9725801 -30.603019) to (7.7781782 8.9725801 30.603019) with tilt (-0.053391117 0.91421946 -1.5245471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174384 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028530915 estimated relative force accuracy = 8.5920003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.046701461 -7.0779699 -17545.414 -12190.618 -14595.987 2830.8861 -4197.369 5600.1886 -163.22186 -17315.977 -12031.205 -14405.119 2793.8673 -4142.4812 5526.9565 Loop time of 8.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777180 ave 777180 max 777180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777180 Ave neighs/atom = 514.00794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7801242 -8.9725801 -30.603019) to (7.7801242 8.9725801 30.603019) with tilt (-0.053391117 0.91421946 -1.5245471) triclinic box = (-7.7801242 -8.974825 -30.603019) to (7.7801242 8.974825 30.603019) with tilt (-0.053391117 0.91421946 -1.5245471) triclinic box = (-7.7801242 -8.974825 -30.610676) to (7.7801242 8.974825 30.610676) with tilt (-0.053391117 0.91421946 -1.5245471) triclinic box = (-7.7801242 -8.974825 -30.610676) to (7.7801242 8.974825 30.610676) with tilt (-0.053404475 0.91421946 -1.5245471) triclinic box = (-7.7801242 -8.974825 -30.610676) to (7.7801242 8.974825 30.610676) with tilt (-0.053404475 0.91444819 -1.5245471) triclinic box = (-7.7801242 -8.974825 -30.610676) to (7.7801242 8.974825 30.610676) with tilt (-0.053404475 0.91444819 -1.5249286) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173102 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028550704 estimated relative force accuracy = 8.5979596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.031252025 -7.0778866 -19371.309 -14050.897 -16278.906 2793.349 -4161.863 5655.51 -163.21994 -19117.995 -13867.158 -16066.031 2756.8211 -4107.4394 5581.5544 Loop time of 9.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776646 ave 776646 max 776646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776646 Ave neighs/atom = 513.65476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7820702 -8.974825 -30.610676) to (7.7820702 8.974825 30.610676) with tilt (-0.053404475 0.91444819 -1.5249286) triclinic box = (-7.7820702 -8.9770698 -30.610676) to (7.7820702 8.9770698 30.610676) with tilt (-0.053404475 0.91444819 -1.5249286) triclinic box = (-7.7820702 -8.9770698 -30.618332) to (7.7820702 8.9770698 30.618332) with tilt (-0.053404475 0.91444819 -1.5249286) triclinic box = (-7.7820702 -8.9770698 -30.618332) to (7.7820702 8.9770698 30.618332) with tilt (-0.053417833 0.91444819 -1.5249286) triclinic box = (-7.7820702 -8.9770698 -30.618332) to (7.7820702 8.9770698 30.618332) with tilt (-0.053417833 0.91467692 -1.5249286) triclinic box = (-7.7820702 -8.9770698 -30.618332) to (7.7820702 8.9770698 30.618332) with tilt (-0.053417833 0.91467692 -1.52531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171821 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028570503 estimated relative force accuracy = 8.6039222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.015801813 -7.0777936 -21195.098 -15909.161 -17960.055 2755.908 -4126.3795 5710.8049 -163.2178 -20917.935 -15701.121 -17725.196 2719.8698 -4072.4199 5636.1262 Loop time of 8.12e-07 on 1 procs for 0 steps with 1512 atoms 369.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14208 ave 14208 max 14208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776214 ave 776214 max 776214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776214 Ave neighs/atom = 513.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7840162 -8.9770698 -30.618332) to (7.7840162 8.9770698 30.618332) with tilt (-0.053417833 0.91467692 -1.52531) triclinic box = (-7.7840162 -8.9793146 -30.618332) to (7.7840162 8.9793146 30.618332) with tilt (-0.053417833 0.91467692 -1.52531) triclinic box = (-7.7840162 -8.9793146 -30.625989) to (7.7840162 8.9793146 30.625989) with tilt (-0.053417833 0.91467692 -1.52531) triclinic box = (-7.7840162 -8.9793146 -30.625989) to (7.7840162 8.9793146 30.625989) with tilt (-0.053431191 0.91467692 -1.52531) triclinic box = (-7.7840162 -8.9793146 -30.625989) to (7.7840162 8.9793146 30.625989) with tilt (-0.053431191 0.91490564 -1.52531) triclinic box = (-7.7840162 -8.9793146 -30.625989) to (7.7840162 8.9793146 30.625989) with tilt (-0.053431191 0.91490564 -1.5256914) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170539 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028590314 estimated relative force accuracy = 8.609888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.00036512622 -7.0776911 -23017.088 -17765.476 -19639.386 2718.5405 -4090.9577 5766.0353 -163.21544 -22716.1 -17533.161 -19382.567 2682.9908 -4037.4614 5690.6344 Loop time of 8.31e-07 on 1 procs for 0 steps with 1512 atoms 361.0% 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 | | 8.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775614 ave 775614 max 775614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775614 Ave neighs/atom = 512.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7859622 -8.9793146 -30.625989) to (7.7859622 8.9793146 30.625989) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7859622 -8.9815595 -30.625989) to (7.7859622 8.9815595 30.625989) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7859622 -8.9815595 -30.633645) to (7.7859622 8.9815595 30.633645) with tilt (-0.053431191 0.91490564 -1.5256914) triclinic box = (-7.7859622 -8.9815595 -30.633645) to (7.7859622 8.9815595 30.633645) with tilt (-0.053444548 0.91490564 -1.5256914) triclinic box = (-7.7859622 -8.9815595 -30.633645) to (7.7859622 8.9815595 30.633645) with tilt (-0.053444548 0.91513437 -1.5256914) triclinic box = (-7.7859622 -8.9815595 -30.633645) to (7.7859622 8.9815595 30.633645) with tilt (-0.053444548 0.91513437 -1.5260728) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169258 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028610135 estimated relative force accuracy = 8.6158571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.015804745 -7.0775791 -24837.133 -19619.956 -21316.869 2681.1613 -4055.6201 5821.1582 -163.21285 -24512.345 -19363.391 -21038.114 2646.1005 -4002.5858 5745.0365 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775002 ave 775002 max 775002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775002 Ave neighs/atom = 512.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7879082 -8.9815595 -30.633645) to (7.7879082 8.9815595 30.633645) with tilt (-0.053444548 0.91513437 -1.5260728) triclinic box = (-7.7879082 -8.9838043 -30.633645) to (7.7879082 8.9838043 30.633645) with tilt (-0.053444548 0.91513437 -1.5260728) triclinic box = (-7.7879082 -8.9838043 -30.641302) to (7.7879082 8.9838043 30.641302) with tilt (-0.053444548 0.91513437 -1.5260728) triclinic box = (-7.7879082 -8.9838043 -30.641302) to (7.7879082 8.9838043 30.641302) with tilt (-0.053457906 0.91513437 -1.5260728) triclinic box = (-7.7879082 -8.9838043 -30.641302) to (7.7879082 8.9838043 30.641302) with tilt (-0.053457906 0.9153631 -1.5260728) triclinic box = (-7.7879082 -8.9838043 -30.641302) to (7.7879082 8.9838043 30.641302) with tilt (-0.053457906 0.9153631 -1.5264543) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167978 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028629967 estimated relative force accuracy = 8.6218294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.031261203 -7.0774574 -26655.261 -21472.436 -22992.523 2643.8097 -4020.356 5876.353 -163.21005 -26306.697 -21191.646 -22691.856 2609.2373 -3967.7829 5799.5095 Loop time of 1.062e-06 on 1 procs for 0 steps with 1512 atoms 282.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14153 ave 14153 max 14153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774534 ave 774534 max 774534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774534 Ave neighs/atom = 512.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7898542 -8.9838043 -30.641302) to (7.7898542 8.9838043 30.641302) with tilt (-0.053457906 0.9153631 -1.5264543) triclinic box = (-7.7898542 -8.9860491 -30.641302) to (7.7898542 8.9860491 30.641302) with tilt (-0.053457906 0.9153631 -1.5264543) triclinic box = (-7.7898542 -8.9860491 -30.648958) to (7.7898542 8.9860491 30.648958) with tilt (-0.053457906 0.9153631 -1.5264543) triclinic box = (-7.7898542 -8.9860491 -30.648958) to (7.7898542 8.9860491 30.648958) with tilt (-0.053471264 0.9153631 -1.5264543) triclinic box = (-7.7898542 -8.9860491 -30.648958) to (7.7898542 8.9860491 30.648958) with tilt (-0.053471264 0.91559182 -1.5264543) triclinic box = (-7.7898542 -8.9860491 -30.648958) to (7.7898542 8.9860491 30.648958) with tilt (-0.053471264 0.91559182 -1.5268357) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166697 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028649809 estimated relative force accuracy = 8.627805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.046718437 -7.0773264 -28471.53 -23323.037 -24666.435 2606.5331 -3985.1615 5931.4781 -163.20702 -28099.215 -23018.048 -24343.879 2572.4481 -3933.0486 5853.9137 Loop time of 9.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773916 ave 773916 max 773916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773916 Ave neighs/atom = 511.84921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7918002 -8.9860491 -30.648958) to (7.7918002 8.9860491 30.648958) with tilt (-0.053471264 0.91559182 -1.5268357) triclinic box = (-7.7918002 -8.9882939 -30.648958) to (7.7918002 8.9882939 30.648958) with tilt (-0.053471264 0.91559182 -1.5268357) triclinic box = (-7.7918002 -8.9882939 -30.656615) to (7.7918002 8.9882939 30.656615) with tilt (-0.053471264 0.91559182 -1.5268357) triclinic box = (-7.7918002 -8.9882939 -30.656615) to (7.7918002 8.9882939 30.656615) with tilt (-0.053484622 0.91559182 -1.5268357) triclinic box = (-7.7918002 -8.9882939 -30.656615) to (7.7918002 8.9882939 30.656615) with tilt (-0.053484622 0.91582055 -1.5268357) triclinic box = (-7.7918002 -8.9882939 -30.656615) to (7.7918002 8.9882939 30.656615) with tilt (-0.053484622 0.91582055 -1.5272171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165416 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028669663 estimated relative force accuracy = 8.6337839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.062177668 -7.0771854 -30285.647 -25171.712 -26338.484 2569.2513 -3950.0005 5986.5496 -163.20377 -29889.61 -24842.548 -25994.063 2535.6539 -3898.3474 5908.265 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14143 ave 14143 max 14143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773130 ave 773130 max 773130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773130 Ave neighs/atom = 511.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7937462 -8.9882939 -30.656615) to (7.7937462 8.9882939 30.656615) with tilt (-0.053484622 0.91582055 -1.5272171) triclinic box = (-7.7937462 -8.9905388 -30.656615) to (7.7937462 8.9905388 30.656615) with tilt (-0.053484622 0.91582055 -1.5272171) triclinic box = (-7.7937462 -8.9905388 -30.664271) to (7.7937462 8.9905388 30.664271) with tilt (-0.053484622 0.91582055 -1.5272171) triclinic box = (-7.7937462 -8.9905388 -30.664271) to (7.7937462 8.9905388 30.664271) with tilt (-0.05349798 0.91582055 -1.5272171) triclinic box = (-7.7937462 -8.9905388 -30.664271) to (7.7937462 8.9905388 30.664271) with tilt (-0.05349798 0.91604927 -1.5272171) triclinic box = (-7.7937462 -8.9905388 -30.664271) to (7.7937462 8.9905388 30.664271) with tilt (-0.05349798 0.91604927 -1.5275985) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164136 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028689527 estimated relative force accuracy = 8.639766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.077638441 -7.0770352 -32097.932 -27018.585 -28008.633 2531.9968 -3914.9963 6041.5217 -163.20031 -31678.196 -26665.271 -27642.371 2498.8865 -3863.8009 5962.5183 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772410 ave 772410 max 772410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772410 Ave neighs/atom = 510.85317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7956922 -8.9905388 -30.664271) to (7.7956922 8.9905388 30.664271) with tilt (-0.05349798 0.91604927 -1.5275985) triclinic box = (-7.7956922 -8.9927836 -30.664271) to (7.7956922 8.9927836 30.664271) with tilt (-0.05349798 0.91604927 -1.5275985) triclinic box = (-7.7956922 -8.9927836 -30.671928) to (7.7956922 8.9927836 30.671928) with tilt (-0.05349798 0.91604927 -1.5275985) triclinic box = (-7.7956922 -8.9927836 -30.671928) to (7.7956922 8.9927836 30.671928) with tilt (-0.053511337 0.91604927 -1.5275985) triclinic box = (-7.7956922 -8.9927836 -30.671928) to (7.7956922 8.9927836 30.671928) with tilt (-0.053511337 0.916278 -1.5275985) triclinic box = (-7.7956922 -8.9927836 -30.671928) to (7.7956922 8.9927836 30.671928) with tilt (-0.053511337 0.916278 -1.52798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162856 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028709403 estimated relative force accuracy = 8.6457513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.093101458 -7.0768754 -33908.286 -28863.512 -29677.125 2494.8134 -3880.1057 6096.4675 -163.19662 -33464.877 -28486.072 -29289.045 2462.1894 -3829.3666 6016.7456 Loop time of 9.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771690 ave 771690 max 771690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771690 Ave neighs/atom = 510.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7976382 -8.9927836 -30.671928) to (7.7976382 8.9927836 30.671928) with tilt (-0.053511337 0.916278 -1.52798) triclinic box = (-7.7976382 -8.9950284 -30.671928) to (7.7976382 8.9950284 30.671928) with tilt (-0.053511337 0.916278 -1.52798) triclinic box = (-7.7976382 -8.9950284 -30.679584) to (7.7976382 8.9950284 30.679584) with tilt (-0.053511337 0.916278 -1.52798) triclinic box = (-7.7976382 -8.9950284 -30.679584) to (7.7976382 8.9950284 30.679584) with tilt (-0.053524695 0.916278 -1.52798) triclinic box = (-7.7976382 -8.9950284 -30.679584) to (7.7976382 8.9950284 30.679584) with tilt (-0.053524695 0.91650673 -1.52798) triclinic box = (-7.7976382 -8.9950284 -30.679584) to (7.7976382 8.9950284 30.679584) with tilt (-0.053524695 0.91650673 -1.5283614) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161576 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028729289 estimated relative force accuracy = 8.6517399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.10856524 -7.076706 -35716.945 -30706.264 -31343.834 2457.6195 -3845.156 6151.2908 -163.19272 -35249.884 -30304.726 -30933.959 2425.4819 -3794.8739 6070.852 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 atoms 421.3% 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 | | 7.12e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771042 ave 771042 max 771042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771042 Ave neighs/atom = 509.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7995842 -8.9950284 -30.679584) to (7.7995842 8.9950284 30.679584) with tilt (-0.053524695 0.91650673 -1.5283614) triclinic box = (-7.7995842 -8.9972733 -30.679584) to (7.7995842 8.9972733 30.679584) with tilt (-0.053524695 0.91650673 -1.5283614) triclinic box = (-7.7995842 -8.9972733 -30.687241) to (7.7995842 8.9972733 30.687241) with tilt (-0.053524695 0.91650673 -1.5283614) triclinic box = (-7.7995842 -8.9972733 -30.687241) to (7.7995842 8.9972733 30.687241) with tilt (-0.053538053 0.91650673 -1.5283614) triclinic box = (-7.7995842 -8.9972733 -30.687241) to (7.7995842 8.9972733 30.687241) with tilt (-0.053538053 0.91673545 -1.5283614) triclinic box = (-7.7995842 -8.9972733 -30.687241) to (7.7995842 8.9972733 30.687241) with tilt (-0.053538053 0.91673545 -1.5287428) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160296 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028749185 estimated relative force accuracy = 8.6577318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.1240304 -7.0765269 -37523.58 -32547.27 -33008.746 2420.3994 -3810.2676 6206.0956 -163.18859 -37032.894 -32121.658 -32577.099 2388.7485 -3760.4418 6124.9402 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770442 ave 770442 max 770442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770442 Ave neighs/atom = 509.55159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8015302 -8.9972733 -30.687241) to (7.8015302 8.9972733 30.687241) with tilt (-0.053538053 0.91673545 -1.5287428) triclinic box = (-7.8015302 -8.9995181 -30.687241) to (7.8015302 8.9995181 30.687241) with tilt (-0.053538053 0.91673545 -1.5287428) triclinic box = (-7.8015302 -8.9995181 -30.694897) to (7.8015302 8.9995181 30.694897) with tilt (-0.053538053 0.91673545 -1.5287428) triclinic box = (-7.8015302 -8.9995181 -30.694897) to (7.8015302 8.9995181 30.694897) with tilt (-0.053551411 0.91673545 -1.5287428) triclinic box = (-7.8015302 -8.9995181 -30.694897) to (7.8015302 8.9995181 30.694897) with tilt (-0.053551411 0.91696418 -1.5287428) triclinic box = (-7.8015302 -8.9995181 -30.694897) to (7.8015302 8.9995181 30.694897) with tilt (-0.053551411 0.91696418 -1.5291242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29159017 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028769093 estimated relative force accuracy = 8.6637269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.13949771 -7.0763386 -39328.381 -34386.447 -34671.869 2383.2217 -3775.3965 6260.9032 -163.18425 -38814.094 -33936.784 -34218.474 2352.057 -3726.0267 6179.031 Loop time of 9.02e-07 on 1 procs for 0 steps with 1512 atoms 332.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769752 ave 769752 max 769752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769752 Ave neighs/atom = 509.09524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8034762 -8.9995181 -30.694897) to (7.8034762 8.9995181 30.694897) with tilt (-0.053551411 0.91696418 -1.5291242) triclinic box = (-7.8034762 -9.0017629 -30.694897) to (7.8034762 9.0017629 30.694897) with tilt (-0.053551411 0.91696418 -1.5291242) triclinic box = (-7.8034762 -9.0017629 -30.702554) to (7.8034762 9.0017629 30.702554) with tilt (-0.053551411 0.91696418 -1.5291242) triclinic box = (-7.8034762 -9.0017629 -30.702554) to (7.8034762 9.0017629 30.702554) with tilt (-0.053564769 0.91696418 -1.5291242) triclinic box = (-7.8034762 -9.0017629 -30.702554) to (7.8034762 9.0017629 30.702554) with tilt (-0.053564769 0.91719291 -1.5291242) triclinic box = (-7.8034762 -9.0017629 -30.702554) to (7.8034762 9.0017629 30.702554) with tilt (-0.053564769 0.91719291 -1.5295056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157737 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028789011 estimated relative force accuracy = 8.6697253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.15496557 -7.076141 -41131.314 -36223.791 -36333.254 2346.1104 -3740.5774 6315.5821 -163.17969 -40593.451 -35750.103 -35858.133 2315.431 -3691.6628 6232.9949 Loop time of 9.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769134 ave 769134 max 769134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769134 Ave neighs/atom = 508.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8054222 -9.0017629 -30.702554) to (7.8054222 9.0017629 30.702554) with tilt (-0.053564769 0.91719291 -1.5295056) triclinic box = (-7.8054222 -9.0040077 -30.702554) to (7.8054222 9.0040077 30.702554) with tilt (-0.053564769 0.91719291 -1.5295056) triclinic box = (-7.8054222 -9.0040077 -30.71021) to (7.8054222 9.0040077 30.71021) with tilt (-0.053564769 0.91719291 -1.5295056) triclinic box = (-7.8054222 -9.0040077 -30.71021) to (7.8054222 9.0040077 30.71021) with tilt (-0.053578126 0.91719291 -1.5295056) triclinic box = (-7.8054222 -9.0040077 -30.71021) to (7.8054222 9.0040077 30.71021) with tilt (-0.053578126 0.91742163 -1.5295056) triclinic box = (-7.8054222 -9.0040077 -30.71021) to (7.8054222 9.0040077 30.71021) with tilt (-0.053578126 0.91742163 -1.5298871) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156458 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028808941 estimated relative force accuracy = 8.6757269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.17043468 -7.0759332 -42932.105 -38059.08 -37992.695 2308.9736 -3705.7622 6370.2251 -163.1749 -42370.693 -37561.392 -37495.875 2278.7797 -3657.3029 6286.9234 Loop time of 7.32e-07 on 1 procs for 0 steps with 1512 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14130 ave 14130 max 14130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 768438 ave 768438 max 768438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 768438 Ave neighs/atom = 508.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8073682 -9.0040077 -30.71021) to (7.8073682 9.0040077 30.71021) with tilt (-0.053578126 0.91742163 -1.5298871) triclinic box = (-7.8073682 -9.0062526 -30.71021) to (7.8073682 9.0062526 30.71021) with tilt (-0.053578126 0.91742163 -1.5298871) triclinic box = (-7.8073682 -9.0062526 -30.717867) to (7.8073682 9.0062526 30.717867) with tilt (-0.053578126 0.91742163 -1.5298871) triclinic box = (-7.8073682 -9.0062526 -30.717867) to (7.8073682 9.0062526 30.717867) with tilt (-0.053591484 0.91742163 -1.5298871) triclinic box = (-7.8073682 -9.0062526 -30.717867) to (7.8073682 9.0062526 30.717867) with tilt (-0.053591484 0.91765036 -1.5298871) triclinic box = (-7.8073682 -9.0062526 -30.717867) to (7.8073682 9.0062526 30.717867) with tilt (-0.053591484 0.91765036 -1.5302685) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29155179 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028828881 estimated relative force accuracy = 8.6817318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.18590596 -7.0757164 -44731.2 -39892.593 -39650.516 2271.9971 -3671.1548 6424.8564 -163.1699 -44146.262 -39370.928 -39132.016 2242.2868 -3623.1481 6340.8402 Loop time of 9.01e-07 on 1 procs for 0 steps with 1512 atoms 333.0% 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14130 ave 14130 max 14130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767838 ave 767838 max 767838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767838 Ave neighs/atom = 507.82937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8093142 -9.0062526 -30.717867) to (7.8093142 9.0062526 30.717867) with tilt (-0.053591484 0.91765036 -1.5302685) triclinic box = (-7.8093142 -9.0084974 -30.717867) to (7.8093142 9.0084974 30.717867) with tilt (-0.053591484 0.91765036 -1.5302685) triclinic box = (-7.8093142 -9.0084974 -30.725523) to (7.8093142 9.0084974 30.725523) with tilt (-0.053591484 0.91765036 -1.5302685) triclinic box = (-7.8093142 -9.0084974 -30.725523) to (7.8093142 9.0084974 30.725523) with tilt (-0.053604842 0.91765036 -1.5302685) triclinic box = (-7.8093142 -9.0084974 -30.725523) to (7.8093142 9.0084974 30.725523) with tilt (-0.053604842 0.91787909 -1.5302685) triclinic box = (-7.8093142 -9.0084974 -30.725523) to (7.8093142 9.0084974 30.725523) with tilt (-0.053604842 0.91787909 -1.5306499) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291539 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028848831 estimated relative force accuracy = 8.6877399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.20137918 -7.0754899 -46528.234 -41724.333 -41306.339 2235.0481 -3636.6302 6479.4729 -163.16468 -45919.797 -41178.715 -40766.187 2205.821 -3589.075 6394.7426 Loop time of 1.131e-06 on 1 procs for 0 steps with 1512 atoms 176.8% 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 | | 1.131e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14124 ave 14124 max 14124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767166 ave 767166 max 767166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 767166 Ave neighs/atom = 507.38492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8112602 -9.0084974 -30.725523) to (7.8112602 9.0084974 30.725523) with tilt (-0.053604842 0.91787909 -1.5306499) triclinic box = (-7.8112602 -9.0107422 -30.725523) to (7.8112602 9.0107422 30.725523) with tilt (-0.053604842 0.91787909 -1.5306499) triclinic box = (-7.8112602 -9.0107422 -30.73318) to (7.8112602 9.0107422 30.73318) with tilt (-0.053604842 0.91787909 -1.5306499) triclinic box = (-7.8112602 -9.0107422 -30.73318) to (7.8112602 9.0107422 30.73318) with tilt (-0.0536182 0.91787909 -1.5306499) triclinic box = (-7.8112602 -9.0107422 -30.73318) to (7.8112602 9.0107422 30.73318) with tilt (-0.0536182 0.91810781 -1.5306499) triclinic box = (-7.8112602 -9.0107422 -30.73318) to (7.8112602 9.0107422 30.73318) with tilt (-0.0536182 0.91810781 -1.5310313) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29152621 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028868793 estimated relative force accuracy = 8.6937513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.21685305 -7.075254 -48323.429 -43554.16 -42960.535 2198.0111 -3602.0335 6534.0564 -163.15923 -47691.516 -42984.613 -42398.752 2169.2683 -3554.9307 6448.6123 Loop time of 1.192e-06 on 1 procs for 0 steps with 1512 atoms 251.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14093 ave 14093 max 14093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 766494 ave 766494 max 766494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 766494 Ave neighs/atom = 506.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8132062 -9.0107422 -30.73318) to (7.8132062 9.0107422 30.73318) with tilt (-0.0536182 0.91810781 -1.5310313) triclinic box = (-7.8132062 -9.0129871 -30.73318) to (7.8132062 9.0129871 30.73318) with tilt (-0.0536182 0.91810781 -1.5310313) triclinic box = (-7.8132062 -9.0129871 -30.740836) to (7.8132062 9.0129871 30.740836) with tilt (-0.0536182 0.91810781 -1.5310313) triclinic box = (-7.8132062 -9.0129871 -30.740836) to (7.8132062 9.0129871 30.740836) with tilt (-0.053631558 0.91810781 -1.5310313) triclinic box = (-7.8132062 -9.0129871 -30.740836) to (7.8132062 9.0129871 30.740836) with tilt (-0.053631558 0.91833654 -1.5310313) triclinic box = (-7.8132062 -9.0129871 -30.740836) to (7.8132062 9.0129871 30.740836) with tilt (-0.053631558 0.91833654 -1.5314128) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29151343 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028888766 estimated relative force accuracy = 8.699766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.23232819 -7.0750088 -50116.726 -45382.169 -44613.013 2161.095 -3567.5813 6588.6839 -163.15358 -49461.363 -44788.718 -44029.62 2132.8349 -3520.929 6502.5254 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14081 ave 14081 max 14081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 765504 ave 765504 max 765504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 765504 Ave neighs/atom = 506.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8151522 -9.0129871 -30.740836) to (7.8151522 9.0129871 30.740836) with tilt (-0.053631558 0.91833654 -1.5314128) triclinic box = (-7.8151522 -9.0152319 -30.740836) to (7.8151522 9.0152319 30.740836) with tilt (-0.053631558 0.91833654 -1.5314128) triclinic box = (-7.8151522 -9.0152319 -30.748493) to (7.8151522 9.0152319 30.748493) with tilt (-0.053631558 0.91833654 -1.5314128) triclinic box = (-7.8151522 -9.0152319 -30.748493) to (7.8151522 9.0152319 30.748493) with tilt (-0.053644915 0.91833654 -1.5314128) triclinic box = (-7.8151522 -9.0152319 -30.748493) to (7.8151522 9.0152319 30.748493) with tilt (-0.053644915 0.91856527 -1.5314128) triclinic box = (-7.8151522 -9.0152319 -30.748493) to (7.8151522 9.0152319 30.748493) with tilt (-0.053644915 0.91856527 -1.5317942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29150064 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028908749 estimated relative force accuracy = 8.7057839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.24780605 -7.0747542 -51908.214 -47208.285 -46263.684 2124.2285 -3533.1093 6643.1348 -163.14771 -51229.425 -46590.954 -45658.706 2096.4505 -3486.9077 6556.2643 Loop time of 8.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14081 ave 14081 max 14081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764976 ave 764976 max 764976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764976 Ave neighs/atom = 505.93651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8170983 -9.0152319 -30.748493) to (7.8170983 9.0152319 30.748493) with tilt (-0.053644915 0.91856527 -1.5317942) triclinic box = (-7.8170983 -9.0174767 -30.748493) to (7.8170983 9.0174767 30.748493) with tilt (-0.053644915 0.91856527 -1.5317942) triclinic box = (-7.8170983 -9.0174767 -30.756149) to (7.8170983 9.0174767 30.756149) with tilt (-0.053644915 0.91856527 -1.5317942) triclinic box = (-7.8170983 -9.0174767 -30.756149) to (7.8170983 9.0174767 30.756149) with tilt (-0.053658273 0.91856527 -1.5317942) triclinic box = (-7.8170983 -9.0174767 -30.756149) to (7.8170983 9.0174767 30.756149) with tilt (-0.053658273 0.91879399 -1.5317942) triclinic box = (-7.8170983 -9.0174767 -30.756149) to (7.8170983 9.0174767 30.756149) with tilt (-0.053658273 0.91879399 -1.5321756) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29148786 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028928743 estimated relative force accuracy = 8.711805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.26328469 -7.0744897 -53697.888 -49032.429 -47912.445 2087.26 -3498.6854 6697.5622 -163.14161 -52995.695 -48391.245 -47285.907 2059.9654 -3452.934 6609.98 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14076 ave 14076 max 14076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 764340 ave 764340 max 764340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 764340 Ave neighs/atom = 505.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8190443 -9.0174767 -30.756149) to (7.8190443 9.0174767 30.756149) with tilt (-0.053658273 0.91879399 -1.5321756) triclinic box = (-7.8190443 -9.0197215 -30.756149) to (7.8190443 9.0197215 30.756149) with tilt (-0.053658273 0.91879399 -1.5321756) triclinic box = (-7.8190443 -9.0197215 -30.763806) to (7.8190443 9.0197215 30.763806) with tilt (-0.053658273 0.91879399 -1.5321756) triclinic box = (-7.8190443 -9.0197215 -30.763806) to (7.8190443 9.0197215 30.763806) with tilt (-0.053671631 0.91879399 -1.5321756) triclinic box = (-7.8190443 -9.0197215 -30.763806) to (7.8190443 9.0197215 30.763806) with tilt (-0.053671631 0.91902272 -1.5321756) triclinic box = (-7.8190443 -9.0197215 -30.763806) to (7.8190443 9.0197215 30.763806) with tilt (-0.053671631 0.91902272 -1.532557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29147508 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028948748 estimated relative force accuracy = 8.7178294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.27876319 -7.0742154 -55485.332 -50854.63 -49559.638 2050.4023 -3464.4245 6751.9276 -163.13528 -54759.765 -50189.617 -48911.56 2023.5898 -3419.1212 6663.6345 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 atoms 325.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14070 ave 14070 max 14070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763794 ave 763794 max 763794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763794 Ave neighs/atom = 505.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8209903 -9.0197215 -30.763806) to (7.8209903 9.0197215 30.763806) with tilt (-0.053671631 0.91902272 -1.532557) triclinic box = (-7.8209903 -9.0219664 -30.763806) to (7.8209903 9.0219664 30.763806) with tilt (-0.053671631 0.91902272 -1.532557) triclinic box = (-7.8209903 -9.0219664 -30.771462) to (7.8209903 9.0219664 30.771462) with tilt (-0.053671631 0.91902272 -1.532557) triclinic box = (-7.8209903 -9.0219664 -30.771462) to (7.8209903 9.0219664 30.771462) with tilt (-0.053684989 0.91902272 -1.532557) triclinic box = (-7.8209903 -9.0219664 -30.771462) to (7.8209903 9.0219664 30.771462) with tilt (-0.053684989 0.91925144 -1.532557) triclinic box = (-7.8209903 -9.0219664 -30.771462) to (7.8209903 9.0219664 30.771462) with tilt (-0.053684989 0.91925144 -1.5329385) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2914623 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028968764 estimated relative force accuracy = 8.7238571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.29424522 -7.0739323 -57271.393 -52675.224 -51205.029 2013.5731 -3430.1526 6806.3429 -163.12876 -56522.471 -51986.404 -50535.434 1987.2421 -3385.2975 6717.3381 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14062 ave 14062 max 14062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 763122 ave 763122 max 763122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 763122 Ave neighs/atom = 504.71032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.8229363 -9.0219664 -30.771462) to (7.8229363 9.0219664 30.771462) with tilt (-0.053684989 0.91925144 -1.5329385) triclinic box = (-7.8229363 -9.0242112 -30.771462) to (7.8229363 9.0242112 30.771462) with tilt (-0.053684989 0.91925144 -1.5329385) triclinic box = (-7.8229363 -9.0242112 -30.779119) to (7.8229363 9.0242112 30.779119) with tilt (-0.053684989 0.91925144 -1.5329385) triclinic box = (-7.8229363 -9.0242112 -30.779119) to (7.8229363 9.0242112 30.779119) with tilt (-0.053698347 0.91925144 -1.5329385) triclinic box = (-7.8229363 -9.0242112 -30.779119) to (7.8229363 9.0242112 30.779119) with tilt (-0.053698347 0.91948017 -1.5329385) triclinic box = (-7.8229363 -9.0242112 -30.779119) to (7.8229363 9.0242112 30.779119) with tilt (-0.053698347 0.91948017 -1.5333199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29144953 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002898879 estimated relative force accuracy = 8.729888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17650 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0.30972825 -7.0736391 -59055.239 -54493.675 -52848.584 1976.8474 -3395.8973 6860.7825 -163.12199 -58282.989 -53781.076 -52157.497 1950.9967 -3351.4901 6771.0659 Loop time of 4.51e-07 on 1 procs for 0 steps with 1512 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14046 ave 14046 max 14046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 762624 ave 762624 max 762624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 762624 Ave neighs/atom = 504.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 386.68124618965259742 found at scale 0.9972499999999999698 at step number -11 Changing box ... triclinic box = (-7.7626101 -9.0242112 -30.779119) to (7.7626101 9.0242112 30.779119) with tilt (-0.053698347 0.91948017 -1.5333199) triclinic box = (-7.7626101 -8.9546215 -30.779119) to (7.7626101 8.9546215 30.779119) with tilt (-0.053698347 0.91948017 -1.5333199) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053698347 0.91948017 -1.5333199) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91948017 -1.5333199) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91238965 -1.5333199) triclinic box = (-7.7626101 -8.9546215 -30.541767) to (7.7626101 8.9546215 30.541767) with tilt (-0.053284255 0.91238965 -1.5214958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184642 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028372994 estimated relative force accuracy = 8.5444429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 17650 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17650 0 -7.0782948 -2869.3363 2760.3663 -1066.4443 3132.3879 -4483.3782 5156.1485 -163.22936 -2831.8147 2724.2697 -1052.4987 3091.4265 -4424.7503 5088.7229 17726 0 -7.0783798 51.359461 57.922524 42.117862 0.82967562 -196.81463 56.861605 -163.23132 50.687847 57.165087 41.567098 0.81882617 -194.24094 56.118041 Loop time of 3.16862 on 1 procs for 76 steps with 1512 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 = -163.229356389268 -163.231317007611 -163.231317007611 Force two-norm initial, final = 1292.3216 25.091408 Force max component initial, final = 701.42624 14.146904 Final line search alpha, max atom move = 2.7612048e-08 3.90625e-07 Iterations, force evaluations = 76 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 46.71 Bond | 0.098765 | 0.098765 | 0.098765 | 0.0 | 3.12 Kspace | 0.61879 | 0.61879 | 0.61879 | 0.0 | 19.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044075 | 0.0044075 | 0.0044075 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00059983 | 0.00059983 | 0.00059983 | 0.0 | 0.02 Other | | 0.9662 | | | 30.49 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782340 ave 782340 max 782340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782340 Ave neighs/atom = 517.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182001 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028438816 estimated relative force accuracy = 8.5642649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 17726 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17726 0.21133834 -7.0783798 51.349057 57.920309 42.028685 0.82442672 -196.84661 56.848441 -163.23132 50.677579 57.1629 41.479087 0.81364592 -194.2725 56.105049 17901 0.00033731951 -7.0787457 -6611.771 -6207.6184 -17148.531 658.58118 -4162.4764 5464.3917 -163.23975 -6525.3107 -6126.4431 -16924.284 649.96909 -4108.0448 5392.9354 Loop time of 4.07302 on 1 procs for 175 steps with 1512 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 = -163.231316956899 -163.239754389094 -163.239754468549 Force two-norm initial, final = 119.60932 0.23031888 Force max component initial, final = 4.8735779 0.0077787729 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 175 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7571 | 2.7571 | 2.7571 | 0.0 | 67.69 Bond | 0.16454 | 0.16454 | 0.16454 | 0.0 | 4.04 Kspace | 1.1374 | 1.1374 | 1.1374 | 0.0 | 27.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082877 | 0.0082877 | 0.0082877 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00568 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782298 ave 782298 max 782298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782298 Ave neighs/atom = 517.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-7.7189584 -8.9602361 -30.535566) to (7.7189584 8.9602361 30.535566) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7189584 -8.9154349 -30.535566) to (7.7189584 8.9154349 30.535566) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7189584 -8.9154349 -30.382889) to (7.7189584 8.9154349 30.382889) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7189584 -8.9154349 -30.382889) to (7.7189584 8.9154349 30.382889) with tilt (-0.034670786 0.80628585 -1.4122246) triclinic box = (-7.7189584 -8.9154349 -30.382889) to (7.7189584 8.9154349 30.382889) with tilt (-0.034670786 0.80225442 -1.4122246) triclinic box = (-7.7189584 -8.9154349 -30.382889) to (7.7189584 8.9154349 30.382889) with tilt (-0.034670786 0.80225442 -1.4051634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207634 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028047105 estimated relative force accuracy = 8.4463024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.30929224 -7.0779054 30566.364 31675.733 17133.009 1426.8587 -4883.674 4326.9191 -163.22038 30166.656 31261.518 16908.966 1408.2 -4819.8115 4270.3372 Loop time of 1.232e-06 on 1 procs for 0 steps with 1512 atoms 243.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.232e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793836 ave 793836 max 793836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793836 Ave neighs/atom = 525.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7208979 -8.9154349 -30.382889) to (7.7208979 8.9154349 30.382889) with tilt (-0.034670786 0.80225442 -1.4051634) triclinic box = (-7.7208979 -8.917675 -30.382889) to (7.7208979 8.917675 30.382889) with tilt (-0.034670786 0.80225442 -1.4051634) triclinic box = (-7.7208979 -8.917675 -30.390523) to (7.7208979 8.917675 30.390523) with tilt (-0.034670786 0.80225442 -1.4051634) triclinic box = (-7.7208979 -8.917675 -30.390523) to (7.7208979 8.917675 30.390523) with tilt (-0.034679497 0.80225442 -1.4051634) triclinic box = (-7.7208979 -8.917675 -30.390523) to (7.7208979 8.917675 30.390523) with tilt (-0.034679497 0.80245599 -1.4051634) triclinic box = (-7.7208979 -8.917675 -30.390523) to (7.7208979 8.917675 30.390523) with tilt (-0.034679497 0.80245599 -1.4055165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206351 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028066589 estimated relative force accuracy = 8.4521698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.2938603 -7.0780382 28688.34 29762.613 15400.941 1388.1297 -4846.9951 4384.2372 -163.22344 28313.191 29373.415 15199.547 1369.9775 -4783.6122 4326.9057 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793206 ave 793206 max 793206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793206 Ave neighs/atom = 524.60714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7228373 -8.917675 -30.390523) to (7.7228373 8.917675 30.390523) with tilt (-0.034679497 0.80245599 -1.4055165) triclinic box = (-7.7228373 -8.919915 -30.390523) to (7.7228373 8.919915 30.390523) with tilt (-0.034679497 0.80245599 -1.4055165) triclinic box = (-7.7228373 -8.919915 -30.398156) to (7.7228373 8.919915 30.398156) with tilt (-0.034679497 0.80245599 -1.4055165) triclinic box = (-7.7228373 -8.919915 -30.398156) to (7.7228373 8.919915 30.398156) with tilt (-0.034688208 0.80245599 -1.4055165) triclinic box = (-7.7228373 -8.919915 -30.398156) to (7.7228373 8.919915 30.398156) with tilt (-0.034688208 0.80265757 -1.4055165) triclinic box = (-7.7228373 -8.919915 -30.398156) to (7.7228373 8.919915 30.398156) with tilt (-0.034688208 0.80265757 -1.4058695) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205068 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028086083 estimated relative force accuracy = 8.4580404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.27842605 -7.0781613 26812.501 27851.557 13670.802 1349.4039 -4810.347 4441.5039 -163.22628 26461.881 27487.35 13492.033 1331.7581 -4747.4434 4383.4235 Loop time of 1.453e-06 on 1 procs for 0 steps with 1512 atoms 206.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.453e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792498 ave 792498 max 792498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792498 Ave neighs/atom = 524.13889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7247767 -8.919915 -30.398156) to (7.7247767 8.919915 30.398156) with tilt (-0.034688208 0.80265757 -1.4058695) triclinic box = (-7.7247767 -8.9221551 -30.398156) to (7.7247767 8.9221551 30.398156) with tilt (-0.034688208 0.80265757 -1.4058695) triclinic box = (-7.7247767 -8.9221551 -30.40579) to (7.7247767 8.9221551 30.40579) with tilt (-0.034688208 0.80265757 -1.4058695) triclinic box = (-7.7247767 -8.9221551 -30.40579) to (7.7247767 8.9221551 30.40579) with tilt (-0.03469692 0.80265757 -1.4058695) triclinic box = (-7.7247767 -8.9221551 -30.40579) to (7.7247767 8.9221551 30.40579) with tilt (-0.03469692 0.80285914 -1.4058695) triclinic box = (-7.7247767 -8.9221551 -30.40579) to (7.7247767 8.9221551 30.40579) with tilt (-0.03469692 0.80285914 -1.4062226) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203785 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028105587 estimated relative force accuracy = 8.4639142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.26299009 -7.0782745 24938.671 25942.526 11942.725 1310.7856 -4773.9363 4498.6432 -163.22889 24612.554 25603.282 11786.553 1293.6448 -4711.5088 4439.8156 Loop time of 1.112e-06 on 1 procs for 0 steps with 1512 atoms 269.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791988 ave 791988 max 791988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791988 Ave neighs/atom = 523.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7267162 -8.9221551 -30.40579) to (7.7267162 8.9221551 30.40579) with tilt (-0.03469692 0.80285914 -1.4062226) triclinic box = (-7.7267162 -8.9243952 -30.40579) to (7.7267162 8.9243952 30.40579) with tilt (-0.03469692 0.80285914 -1.4062226) triclinic box = (-7.7267162 -8.9243952 -30.413424) to (7.7267162 8.9243952 30.413424) with tilt (-0.03469692 0.80285914 -1.4062226) triclinic box = (-7.7267162 -8.9243952 -30.413424) to (7.7267162 8.9243952 30.413424) with tilt (-0.034705631 0.80285914 -1.4062226) triclinic box = (-7.7267162 -8.9243952 -30.413424) to (7.7267162 8.9243952 30.413424) with tilt (-0.034705631 0.80306071 -1.4062226) triclinic box = (-7.7267162 -8.9243952 -30.413424) to (7.7267162 8.9243952 30.413424) with tilt (-0.034705631 0.80306071 -1.4065757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202502 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028125103 estimated relative force accuracy = 8.4697912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.24755279 -7.0783784 23066.81 24035.505 10216.532 1272.2034 -4737.5076 4555.8351 -163.23128 22765.172 23721.199 10082.933 1255.5671 -4675.5565 4496.2597 Loop time of 1.053e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791448 ave 791448 max 791448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791448 Ave neighs/atom = 523.44444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7286556 -8.9243952 -30.413424) to (7.7286556 8.9243952 30.413424) with tilt (-0.034705631 0.80306071 -1.4065757) triclinic box = (-7.7286556 -8.9266352 -30.413424) to (7.7286556 8.9266352 30.413424) with tilt (-0.034705631 0.80306071 -1.4065757) triclinic box = (-7.7286556 -8.9266352 -30.421058) to (7.7286556 8.9266352 30.421058) with tilt (-0.034705631 0.80306071 -1.4065757) triclinic box = (-7.7286556 -8.9266352 -30.421058) to (7.7286556 8.9266352 30.421058) with tilt (-0.034714342 0.80306071 -1.4065757) triclinic box = (-7.7286556 -8.9266352 -30.421058) to (7.7286556 8.9266352 30.421058) with tilt (-0.034714342 0.80326228 -1.4065757) triclinic box = (-7.7286556 -8.9266352 -30.421058) to (7.7286556 8.9266352 30.421058) with tilt (-0.034714342 0.80326228 -1.4069287) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201219 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028144629 estimated relative force accuracy = 8.4756715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.23211401 -7.0784729 21196.909 22130.316 8492.0672 1233.5923 -4701.1308 4613.006 -163.23347 20919.723 21840.924 8381.0187 1217.461 -4639.6554 4552.683 Loop time of 9.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790842 ave 790842 max 790842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790842 Ave neighs/atom = 523.04365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730595 -8.9266352 -30.421058) to (7.730595 8.9266352 30.421058) with tilt (-0.034714342 0.80326228 -1.4069287) triclinic box = (-7.730595 -8.9288753 -30.421058) to (7.730595 8.9288753 30.421058) with tilt (-0.034714342 0.80326228 -1.4069287) triclinic box = (-7.730595 -8.9288753 -30.428692) to (7.730595 8.9288753 30.428692) with tilt (-0.034714342 0.80326228 -1.4069287) triclinic box = (-7.730595 -8.9288753 -30.428692) to (7.730595 8.9288753 30.428692) with tilt (-0.034723053 0.80326228 -1.4069287) triclinic box = (-7.730595 -8.9288753 -30.428692) to (7.730595 8.9288753 30.428692) with tilt (-0.034723053 0.80346385 -1.4069287) triclinic box = (-7.730595 -8.9288753 -30.428692) to (7.730595 8.9288753 30.428692) with tilt (-0.034723053 0.80346385 -1.4072818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199937 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028164166 estimated relative force accuracy = 8.4815551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.21667307 -7.078558 19328.969 20227.259 6769.612 1194.9671 -4664.7374 4670.062 -163.23543 19076.209 19962.753 6681.0876 1179.3408 -4603.7379 4608.9929 Loop time of 8.61e-07 on 1 procs for 0 steps with 1512 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790164 ave 790164 max 790164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790164 Ave neighs/atom = 522.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7325345 -8.9288753 -30.428692) to (7.7325345 8.9288753 30.428692) with tilt (-0.034723053 0.80346385 -1.4072818) triclinic box = (-7.7325345 -8.9311153 -30.428692) to (7.7325345 8.9311153 30.428692) with tilt (-0.034723053 0.80346385 -1.4072818) triclinic box = (-7.7325345 -8.9311153 -30.436326) to (7.7325345 8.9311153 30.436326) with tilt (-0.034723053 0.80346385 -1.4072818) triclinic box = (-7.7325345 -8.9311153 -30.436326) to (7.7325345 8.9311153 30.436326) with tilt (-0.034731765 0.80346385 -1.4072818) triclinic box = (-7.7325345 -8.9311153 -30.436326) to (7.7325345 8.9311153 30.436326) with tilt (-0.034731765 0.80366542 -1.4072818) triclinic box = (-7.7325345 -8.9311153 -30.436326) to (7.7325345 8.9311153 30.436326) with tilt (-0.034731765 0.80366542 -1.4076348) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198655 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028183714 estimated relative force accuracy = 8.4874419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.20123067 -7.0786329 17463.219 18326.419 5049.059 1156.362 -4628.4574 4727.0723 -163.23715 17234.858 18086.77 4983.0338 1141.2406 -4567.9323 4665.2576 Loop time of 8.21e-07 on 1 procs for 0 steps with 1512 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789618 ave 789618 max 789618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789618 Ave neighs/atom = 522.23413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7344739 -8.9311153 -30.436326) to (7.7344739 8.9311153 30.436326) with tilt (-0.034731765 0.80366542 -1.4076348) triclinic box = (-7.7344739 -8.9333554 -30.436326) to (7.7344739 8.9333554 30.436326) with tilt (-0.034731765 0.80366542 -1.4076348) triclinic box = (-7.7344739 -8.9333554 -30.44396) to (7.7344739 8.9333554 30.44396) with tilt (-0.034731765 0.80366542 -1.4076348) triclinic box = (-7.7344739 -8.9333554 -30.44396) to (7.7344739 8.9333554 30.44396) with tilt (-0.034740476 0.80366542 -1.4076348) triclinic box = (-7.7344739 -8.9333554 -30.44396) to (7.7344739 8.9333554 30.44396) with tilt (-0.034740476 0.80386699 -1.4076348) triclinic box = (-7.7344739 -8.9333554 -30.44396) to (7.7344739 8.9333554 30.44396) with tilt (-0.034740476 0.80386699 -1.4079879) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197373 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028203273 estimated relative force accuracy = 8.4933319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.18578764 -7.0786986 15599.43 16427.402 3330.3539 1117.7368 -4592.3079 4784.1571 -163.23867 15395.44 16212.585 3286.8038 1103.1205 -4532.2555 4721.596 Loop time of 9.73e-07 on 1 procs for 0 steps with 1512 atoms 205.5% 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 | | 9.73e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789162 ave 789162 max 789162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789162 Ave neighs/atom = 521.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7364134 -8.9333554 -30.44396) to (7.7364134 8.9333554 30.44396) with tilt (-0.034740476 0.80386699 -1.4079879) triclinic box = (-7.7364134 -8.9355955 -30.44396) to (7.7364134 8.9355955 30.44396) with tilt (-0.034740476 0.80386699 -1.4079879) triclinic box = (-7.7364134 -8.9355955 -30.451594) to (7.7364134 8.9355955 30.451594) with tilt (-0.034740476 0.80386699 -1.4079879) triclinic box = (-7.7364134 -8.9355955 -30.451594) to (7.7364134 8.9355955 30.451594) with tilt (-0.034749187 0.80386699 -1.4079879) triclinic box = (-7.7364134 -8.9355955 -30.451594) to (7.7364134 8.9355955 30.451594) with tilt (-0.034749187 0.80406857 -1.4079879) triclinic box = (-7.7364134 -8.9355955 -30.451594) to (7.7364134 8.9355955 30.451594) with tilt (-0.034749187 0.80406857 -1.4083409) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196091 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028222842 estimated relative force accuracy = 8.4992251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.17034159 -7.0787552 13737.37 14530.161 1613.4815 1079.3053 -4556.1538 4841.0698 -163.23997 13557.73 14340.154 1592.3824 1065.1915 -4496.5742 4777.7644 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788490 ave 788490 max 788490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788490 Ave neighs/atom = 521.4881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7383528 -8.9355955 -30.451594) to (7.7383528 8.9355955 30.451594) with tilt (-0.034749187 0.80406857 -1.4083409) triclinic box = (-7.7383528 -8.9378355 -30.451594) to (7.7383528 8.9378355 30.451594) with tilt (-0.034749187 0.80406857 -1.4083409) triclinic box = (-7.7383528 -8.9378355 -30.459228) to (7.7383528 8.9378355 30.459228) with tilt (-0.034749187 0.80406857 -1.4083409) triclinic box = (-7.7383528 -8.9378355 -30.459228) to (7.7383528 8.9378355 30.459228) with tilt (-0.034757898 0.80406857 -1.4083409) triclinic box = (-7.7383528 -8.9378355 -30.459228) to (7.7383528 8.9378355 30.459228) with tilt (-0.034757898 0.80427014 -1.4083409) triclinic box = (-7.7383528 -8.9378355 -30.459228) to (7.7383528 8.9378355 30.459228) with tilt (-0.034757898 0.80427014 -1.408694) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194809 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028242422 estimated relative force accuracy = 8.5051216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.15489397 -7.0788019 11877.504 12635.232 -101.51279 1040.7943 -4520.0776 4897.9136 -163.24105 11722.185 12470.005 -100.18533 1027.1842 -4460.9697 4833.8649 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787884 ave 787884 max 787884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787884 Ave neighs/atom = 521.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7402922 -8.9378355 -30.459228) to (7.7402922 8.9378355 30.459228) with tilt (-0.034757898 0.80427014 -1.408694) triclinic box = (-7.7402922 -8.9400756 -30.459228) to (7.7402922 8.9400756 30.459228) with tilt (-0.034757898 0.80427014 -1.408694) triclinic box = (-7.7402922 -8.9400756 -30.466861) to (7.7402922 8.9400756 30.466861) with tilt (-0.034757898 0.80427014 -1.408694) triclinic box = (-7.7402922 -8.9400756 -30.466861) to (7.7402922 8.9400756 30.466861) with tilt (-0.03476661 0.80427014 -1.408694) triclinic box = (-7.7402922 -8.9400756 -30.466861) to (7.7402922 8.9400756 30.466861) with tilt (-0.03476661 0.80447171 -1.408694) triclinic box = (-7.7402922 -8.9400756 -30.466861) to (7.7402922 8.9400756 30.466861) with tilt (-0.03476661 0.80447171 -1.409047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193527 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028262013 estimated relative force accuracy = 8.5110214e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.13944558 -7.078839 10019.63 10742.245 -1814.5899 1002.2642 -4484.0054 4954.7159 -163.24191 9888.6064 10601.772 -1790.861 989.15784 -4425.3692 4889.9244 Loop time of 8.61e-07 on 1 procs for 0 steps with 1512 atoms 232.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787392 ave 787392 max 787392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787392 Ave neighs/atom = 520.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7422317 -8.9400756 -30.466861) to (7.7422317 8.9400756 30.466861) with tilt (-0.03476661 0.80447171 -1.409047) triclinic box = (-7.7422317 -8.9423156 -30.466861) to (7.7422317 8.9423156 30.466861) with tilt (-0.03476661 0.80447171 -1.409047) triclinic box = (-7.7422317 -8.9423156 -30.474495) to (7.7422317 8.9423156 30.474495) with tilt (-0.03476661 0.80447171 -1.409047) triclinic box = (-7.7422317 -8.9423156 -30.474495) to (7.7422317 8.9423156 30.474495) with tilt (-0.034775321 0.80447171 -1.409047) triclinic box = (-7.7422317 -8.9423156 -30.474495) to (7.7422317 8.9423156 30.474495) with tilt (-0.034775321 0.80467328 -1.409047) triclinic box = (-7.7422317 -8.9423156 -30.474495) to (7.7422317 8.9423156 30.474495) with tilt (-0.034775321 0.80467328 -1.4094001) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192246 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028281615 estimated relative force accuracy = 8.5169244e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.12399422 -7.0788668 8163.7888 8850.9909 -3525.801 963.80242 -4448.0004 5011.4903 -163.24255 8057.0332 8735.2488 -3479.695 951.19904 -4389.835 4945.9564 Loop time of 1.032e-06 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786774 ave 786774 max 786774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786774 Ave neighs/atom = 520.35317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7441711 -8.9423156 -30.474495) to (7.7441711 8.9423156 30.474495) with tilt (-0.034775321 0.80467328 -1.4094001) triclinic box = (-7.7441711 -8.9445557 -30.474495) to (7.7441711 8.9445557 30.474495) with tilt (-0.034775321 0.80467328 -1.4094001) triclinic box = (-7.7441711 -8.9445557 -30.482129) to (7.7441711 8.9445557 30.482129) with tilt (-0.034775321 0.80467328 -1.4094001) triclinic box = (-7.7441711 -8.9445557 -30.482129) to (7.7441711 8.9445557 30.482129) with tilt (-0.034784032 0.80467328 -1.4094001) triclinic box = (-7.7441711 -8.9445557 -30.482129) to (7.7441711 8.9445557 30.482129) with tilt (-0.034784032 0.80487485 -1.4094001) triclinic box = (-7.7441711 -8.9445557 -30.482129) to (7.7441711 8.9445557 30.482129) with tilt (-0.034784032 0.80487485 -1.4097532) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190965 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028301227 estimated relative force accuracy = 8.5228306e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.10854196 -7.0788853 6309.6755 6961.6713 -5235.1752 925.54702 -4412.0766 5068.2517 -163.24297 6227.1655 6870.6354 -5166.7162 913.44389 -4354.381 5001.9755 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786162 ave 786162 max 786162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786162 Ave neighs/atom = 519.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7461105 -8.9445557 -30.482129) to (7.7461105 8.9445557 30.482129) with tilt (-0.034784032 0.80487485 -1.4097532) triclinic box = (-7.7461105 -8.9467957 -30.482129) to (7.7461105 8.9467957 30.482129) with tilt (-0.034784032 0.80487485 -1.4097532) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034784032 0.80487485 -1.4097532) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.80487485 -1.4097532) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.80507642 -1.4097532) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.80507642 -1.4101062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189684 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028320851 estimated relative force accuracy = 8.5287401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.093088222 -7.0788935 4457.7688 5074.5528 -6942.5591 887.31855 -4376.2212 5124.91 -163.24316 4399.4758 5008.1942 -6851.7731 875.71532 -4318.9946 5057.8929 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785556 ave 785556 max 785556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785556 Ave neighs/atom = 519.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74805 -8.9467957 -30.489763) to (7.74805 8.9467957 30.489763) with tilt (-0.034792744 0.80507642 -1.4101062) triclinic box = (-7.74805 -8.9490358 -30.489763) to (7.74805 8.9490358 30.489763) with tilt (-0.034792744 0.80507642 -1.4101062) triclinic box = (-7.74805 -8.9490358 -30.497397) to (7.74805 8.9490358 30.497397) with tilt (-0.034792744 0.80507642 -1.4101062) triclinic box = (-7.74805 -8.9490358 -30.497397) to (7.74805 8.9490358 30.497397) with tilt (-0.034801455 0.80507642 -1.4101062) triclinic box = (-7.74805 -8.9490358 -30.497397) to (7.74805 8.9490358 30.497397) with tilt (-0.034801455 0.80527799 -1.4101062) triclinic box = (-7.74805 -8.9490358 -30.497397) to (7.74805 8.9490358 30.497397) with tilt (-0.034801455 0.80527799 -1.4104593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188403 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028340485 estimated relative force accuracy = 8.5346528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.077632924 -7.0788926 2607.9733 3189.2946 -8648.1441 849.15251 -4340.4174 5181.6755 -163.24314 2573.8696 3147.589 -8535.0546 838.04837 -4283.6589 5113.9162 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784944 ave 784944 max 784944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784944 Ave neighs/atom = 519.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7499894 -8.9490358 -30.497397) to (7.7499894 8.9490358 30.497397) with tilt (-0.034801455 0.80527799 -1.4104593) triclinic box = (-7.7499894 -8.9512759 -30.497397) to (7.7499894 8.9512759 30.497397) with tilt (-0.034801455 0.80527799 -1.4104593) triclinic box = (-7.7499894 -8.9512759 -30.505031) to (7.7499894 8.9512759 30.505031) with tilt (-0.034801455 0.80527799 -1.4104593) triclinic box = (-7.7499894 -8.9512759 -30.505031) to (7.7499894 8.9512759 30.505031) with tilt (-0.034810166 0.80527799 -1.4104593) triclinic box = (-7.7499894 -8.9512759 -30.505031) to (7.7499894 8.9512759 30.505031) with tilt (-0.034810166 0.80547957 -1.4104593) triclinic box = (-7.7499894 -8.9512759 -30.505031) to (7.7499894 8.9512759 30.505031) with tilt (-0.034810166 0.80547957 -1.4108123) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187122 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028360129 estimated relative force accuracy = 8.5405687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.062176658 -7.0788822 760.20275 1306.0206 -10351.975 811.03753 -4304.6799 5238.3831 -163.2429 750.26178 1288.9421 -10216.605 800.43181 -4248.3888 5169.8822 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784464 ave 784464 max 784464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784464 Ave neighs/atom = 518.8254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7519289 -8.9512759 -30.505031) to (7.7519289 8.9512759 30.505031) with tilt (-0.034810166 0.80547957 -1.4108123) triclinic box = (-7.7519289 -8.9535159 -30.505031) to (7.7519289 8.9535159 30.505031) with tilt (-0.034810166 0.80547957 -1.4108123) triclinic box = (-7.7519289 -8.9535159 -30.512665) to (7.7519289 8.9535159 30.512665) with tilt (-0.034810166 0.80547957 -1.4108123) triclinic box = (-7.7519289 -8.9535159 -30.512665) to (7.7519289 8.9535159 30.512665) with tilt (-0.034818877 0.80547957 -1.4108123) triclinic box = (-7.7519289 -8.9535159 -30.512665) to (7.7519289 8.9535159 30.512665) with tilt (-0.034818877 0.80568114 -1.4108123) triclinic box = (-7.7519289 -8.9535159 -30.512665) to (7.7519289 8.9535159 30.512665) with tilt (-0.034818877 0.80568114 -1.4111654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185842 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028379785 estimated relative force accuracy = 8.5464879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.046718057 -7.0788618 -1085.2612 -575.20299 -12053.904 772.71912 -4269.049 5294.9195 -163.24243 -1071.0696 -567.68122 -11896.278 762.61448 -4213.2238 5225.6792 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783774 ave 783774 max 783774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783774 Ave neighs/atom = 518.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7538683 -8.9535159 -30.512665) to (7.7538683 8.9535159 30.512665) with tilt (-0.034818877 0.80568114 -1.4111654) triclinic box = (-7.7538683 -8.955756 -30.512665) to (7.7538683 8.955756 30.512665) with tilt (-0.034818877 0.80568114 -1.4111654) triclinic box = (-7.7538683 -8.955756 -30.520299) to (7.7538683 8.955756 30.520299) with tilt (-0.034818877 0.80568114 -1.4111654) triclinic box = (-7.7538683 -8.955756 -30.520299) to (7.7538683 8.955756 30.520299) with tilt (-0.034827589 0.80568114 -1.4111654) triclinic box = (-7.7538683 -8.955756 -30.520299) to (7.7538683 8.955756 30.520299) with tilt (-0.034827589 0.80588271 -1.4111654) triclinic box = (-7.7538683 -8.955756 -30.520299) to (7.7538683 8.955756 30.520299) with tilt (-0.034827589 0.80588271 -1.4115184) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184561 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028399451 estimated relative force accuracy = 8.5524103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.031257978 -7.0788327 -2929.2778 -2454.666 -13753.959 734.54698 -4233.4857 5351.4715 -163.24176 -2890.9724 -2422.567 -13574.102 724.94151 -4178.1255 5281.4917 Loop time of 7.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783288 ave 783288 max 783288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783288 Ave neighs/atom = 518.04762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7558077 -8.955756 -30.520299) to (7.7558077 8.955756 30.520299) with tilt (-0.034827589 0.80588271 -1.4115184) triclinic box = (-7.7558077 -8.957996 -30.520299) to (7.7558077 8.957996 30.520299) with tilt (-0.034827589 0.80588271 -1.4115184) triclinic box = (-7.7558077 -8.957996 -30.527933) to (7.7558077 8.957996 30.527933) with tilt (-0.034827589 0.80588271 -1.4115184) triclinic box = (-7.7558077 -8.957996 -30.527933) to (7.7558077 8.957996 30.527933) with tilt (-0.0348363 0.80588271 -1.4115184) triclinic box = (-7.7558077 -8.957996 -30.527933) to (7.7558077 8.957996 30.527933) with tilt (-0.0348363 0.80608428 -1.4115184) triclinic box = (-7.7558077 -8.957996 -30.527933) to (7.7558077 8.957996 30.527933) with tilt (-0.0348363 0.80608428 -1.4118715) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183281 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028419128 estimated relative force accuracy = 8.558336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.015796969 -7.078794 -4771.484 -4332.1783 -15452.234 696.55506 -4197.985 5407.9639 -163.24087 -4709.0886 -4275.5275 -15250.169 687.4464 -4143.0891 5337.2454 Loop time of 9.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782712 ave 782712 max 782712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782712 Ave neighs/atom = 517.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7577472 -8.957996 -30.527933) to (7.7577472 8.957996 30.527933) with tilt (-0.0348363 0.80608428 -1.4118715) triclinic box = (-7.7577472 -8.9602361 -30.527933) to (7.7577472 8.9602361 30.527933) with tilt (-0.0348363 0.80608428 -1.4118715) triclinic box = (-7.7577472 -8.9602361 -30.535566) to (7.7577472 8.9602361 30.535566) with tilt (-0.0348363 0.80608428 -1.4118715) triclinic box = (-7.7577472 -8.9602361 -30.535566) to (7.7577472 8.9602361 30.535566) with tilt (-0.034845011 0.80608428 -1.4118715) triclinic box = (-7.7577472 -8.9602361 -30.535566) to (7.7577472 8.9602361 30.535566) with tilt (-0.034845011 0.80628585 -1.4118715) triclinic box = (-7.7577472 -8.9602361 -30.535566) to (7.7577472 8.9602361 30.535566) with tilt (-0.034845011 0.80628585 -1.4122246) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182001 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028438816 estimated relative force accuracy = 8.5642649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.00033731952 -7.0787457 -6611.771 -6207.6184 -17148.531 658.58118 -4162.4764 5464.3917 -163.23975 -6525.3107 -6126.4431 -16924.284 649.96909 -4108.0448 5392.9354 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782226 ave 782226 max 782226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782226 Ave neighs/atom = 517.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7596866 -8.9602361 -30.535566) to (7.7596866 8.9602361 30.535566) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7596866 -8.9624762 -30.535566) to (7.7596866 8.9624762 30.535566) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7596866 -8.9624762 -30.5432) to (7.7596866 8.9624762 30.5432) with tilt (-0.034845011 0.80628585 -1.4122246) triclinic box = (-7.7596866 -8.9624762 -30.5432) to (7.7596866 8.9624762 30.5432) with tilt (-0.034853722 0.80628585 -1.4122246) triclinic box = (-7.7596866 -8.9624762 -30.5432) to (7.7596866 8.9624762 30.5432) with tilt (-0.034853722 0.80648742 -1.4122246) triclinic box = (-7.7596866 -8.9624762 -30.5432) to (7.7596866 8.9624762 30.5432) with tilt (-0.034853722 0.80648742 -1.4125776) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180721 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028458514 estimated relative force accuracy = 8.570197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.015797828 -7.0786878 -8450.0116 -8081.1077 -18843.122 620.73055 -4127.0276 5520.8107 -163.23842 -8339.513 -7975.4332 -18596.715 612.61342 -4073.0596 5448.6165 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 516.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761626 -8.9624762 -30.5432) to (7.761626 8.9624762 30.5432) with tilt (-0.034853722 0.80648742 -1.4125776) triclinic box = (-7.761626 -8.9647162 -30.5432) to (7.761626 8.9647162 30.5432) with tilt (-0.034853722 0.80648742 -1.4125776) triclinic box = (-7.761626 -8.9647162 -30.550834) to (7.761626 8.9647162 30.550834) with tilt (-0.034853722 0.80648742 -1.4125776) triclinic box = (-7.761626 -8.9647162 -30.550834) to (7.761626 8.9647162 30.550834) with tilt (-0.034862434 0.80648742 -1.4125776) triclinic box = (-7.761626 -8.9647162 -30.550834) to (7.761626 8.9647162 30.550834) with tilt (-0.034862434 0.80668899 -1.4125776) triclinic box = (-7.761626 -8.9647162 -30.550834) to (7.761626 8.9647162 30.550834) with tilt (-0.034862434 0.80668899 -1.4129307) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179442 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028478223 estimated relative force accuracy = 8.5761324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.031263509 -7.0786209 -10286.544 -9952.9386 -20535.872 582.80891 -4091.6467 5577.1834 -163.23688 -10152.029 -9822.7867 -20267.33 575.18767 -4038.1413 5504.2521 Loop time of 7.32e-07 on 1 procs for 0 steps with 1512 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781188 ave 781188 max 781188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781188 Ave neighs/atom = 516.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7635655 -8.9647162 -30.550834) to (7.7635655 8.9647162 30.550834) with tilt (-0.034862434 0.80668899 -1.4129307) triclinic box = (-7.7635655 -8.9669563 -30.550834) to (7.7635655 8.9669563 30.550834) with tilt (-0.034862434 0.80668899 -1.4129307) triclinic box = (-7.7635655 -8.9669563 -30.558468) to (7.7635655 8.9669563 30.558468) with tilt (-0.034862434 0.80668899 -1.4129307) triclinic box = (-7.7635655 -8.9669563 -30.558468) to (7.7635655 8.9669563 30.558468) with tilt (-0.034871145 0.80668899 -1.4129307) triclinic box = (-7.7635655 -8.9669563 -30.558468) to (7.7635655 8.9669563 30.558468) with tilt (-0.034871145 0.80689057 -1.4129307) triclinic box = (-7.7635655 -8.9669563 -30.558468) to (7.7635655 8.9669563 30.558468) with tilt (-0.034871145 0.80689057 -1.4132837) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178162 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028497943 estimated relative force accuracy = 8.582071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.046731111 -7.0785441 -12120.999 -11822.648 -22226.719 544.97175 -4056.2868 5633.4283 -163.23511 -11962.496 -11668.047 -21936.066 537.8453 -4003.2438 5559.7614 Loop time of 8.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780768 ave 780768 max 780768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780768 Ave neighs/atom = 516.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7655049 -8.9669563 -30.558468) to (7.7655049 8.9669563 30.558468) with tilt (-0.034871145 0.80689057 -1.4132837) triclinic box = (-7.7655049 -8.9691963 -30.558468) to (7.7655049 8.9691963 30.558468) with tilt (-0.034871145 0.80689057 -1.4132837) triclinic box = (-7.7655049 -8.9691963 -30.566102) to (7.7655049 8.9691963 30.566102) with tilt (-0.034871145 0.80689057 -1.4132837) triclinic box = (-7.7655049 -8.9691963 -30.566102) to (7.7655049 8.9691963 30.566102) with tilt (-0.034879856 0.80689057 -1.4132837) triclinic box = (-7.7655049 -8.9691963 -30.566102) to (7.7655049 8.9691963 30.566102) with tilt (-0.034879856 0.80709214 -1.4132837) triclinic box = (-7.7655049 -8.9691963 -30.566102) to (7.7655049 8.9691963 30.566102) with tilt (-0.034879856 0.80709214 -1.4136368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176883 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028517674 estimated relative force accuracy = 8.5880129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.062197643 -7.0784575 -13953.301 -13690.266 -23915.663 507.34353 -4020.9518 5689.7074 -163.23311 -13770.837 -13511.243 -23602.925 500.70914 -3968.3708 5615.3047 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780132 ave 780132 max 780132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780132 Ave neighs/atom = 515.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7674443 -8.9691963 -30.566102) to (7.7674443 8.9691963 30.566102) with tilt (-0.034879856 0.80709214 -1.4136368) triclinic box = (-7.7674443 -8.9714364 -30.566102) to (7.7674443 8.9714364 30.566102) with tilt (-0.034879856 0.80709214 -1.4136368) triclinic box = (-7.7674443 -8.9714364 -30.573736) to (7.7674443 8.9714364 30.573736) with tilt (-0.034879856 0.80709214 -1.4136368) triclinic box = (-7.7674443 -8.9714364 -30.573736) to (7.7674443 8.9714364 30.573736) with tilt (-0.034888567 0.80709214 -1.4136368) triclinic box = (-7.7674443 -8.9714364 -30.573736) to (7.7674443 8.9714364 30.573736) with tilt (-0.034888567 0.80729371 -1.4136368) triclinic box = (-7.7674443 -8.9714364 -30.573736) to (7.7674443 8.9714364 30.573736) with tilt (-0.034888567 0.80729371 -1.4139898) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175604 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028537416 estimated relative force accuracy = 8.593958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.077668259 -7.078362 -15783.906 -15556.087 -25602.884 469.64212 -3985.7761 5745.902 -163.23091 -15577.504 -15352.665 -25268.082 463.50073 -3933.6552 5670.7644 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779676 ave 779676 max 779676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779676 Ave neighs/atom = 515.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7693838 -8.9714364 -30.573736) to (7.7693838 8.9714364 30.573736) with tilt (-0.034888567 0.80729371 -1.4139898) triclinic box = (-7.7693838 -8.9736765 -30.573736) to (7.7693838 8.9736765 30.573736) with tilt (-0.034888567 0.80729371 -1.4139898) triclinic box = (-7.7693838 -8.9736765 -30.58137) to (7.7693838 8.9736765 30.58137) with tilt (-0.034888567 0.80729371 -1.4139898) triclinic box = (-7.7693838 -8.9736765 -30.58137) to (7.7693838 8.9736765 30.58137) with tilt (-0.034897279 0.80729371 -1.4139898) triclinic box = (-7.7693838 -8.9736765 -30.58137) to (7.7693838 8.9736765 30.58137) with tilt (-0.034897279 0.80749528 -1.4139898) triclinic box = (-7.7693838 -8.9736765 -30.58137) to (7.7693838 8.9736765 30.58137) with tilt (-0.034897279 0.80749528 -1.4143429) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174325 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028557168 estimated relative force accuracy = 8.5999064e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.093139155 -7.0782566 -17612.445 -17420.032 -27288.243 431.9114 -3950.5108 5802.0939 -163.22848 -17382.132 -17192.235 -26931.402 426.26341 -3898.851 5726.2214 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779148 ave 779148 max 779148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779148 Ave neighs/atom = 515.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7713232 -8.9736765 -30.58137) to (7.7713232 8.9736765 30.58137) with tilt (-0.034897279 0.80749528 -1.4143429) triclinic box = (-7.7713232 -8.9759165 -30.58137) to (7.7713232 8.9759165 30.58137) with tilt (-0.034897279 0.80749528 -1.4143429) triclinic box = (-7.7713232 -8.9759165 -30.589004) to (7.7713232 8.9759165 30.589004) with tilt (-0.034897279 0.80749528 -1.4143429) triclinic box = (-7.7713232 -8.9759165 -30.589004) to (7.7713232 8.9759165 30.589004) with tilt (-0.03490599 0.80749528 -1.4143429) triclinic box = (-7.7713232 -8.9759165 -30.589004) to (7.7713232 8.9759165 30.589004) with tilt (-0.03490599 0.80769685 -1.4143429) triclinic box = (-7.7713232 -8.9759165 -30.589004) to (7.7713232 8.9759165 30.589004) with tilt (-0.03490599 0.80769685 -1.4146959) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173046 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028576931 estimated relative force accuracy = 8.605858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.1086133 -7.078142 -19439.212 -19281.994 -28971.809 394.27677 -3915.3813 5858.24 -163.22583 -19185.011 -19029.848 -28592.952 389.12092 -3864.1809 5781.6334 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778644 ave 778644 max 778644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778644 Ave neighs/atom = 514.97619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7732627 -8.9759165 -30.589004) to (7.7732627 8.9759165 30.589004) with tilt (-0.03490599 0.80769685 -1.4146959) triclinic box = (-7.7732627 -8.9781566 -30.589004) to (7.7732627 8.9781566 30.589004) with tilt (-0.03490599 0.80769685 -1.4146959) triclinic box = (-7.7732627 -8.9781566 -30.596638) to (7.7732627 8.9781566 30.596638) with tilt (-0.03490599 0.80769685 -1.4146959) triclinic box = (-7.7732627 -8.9781566 -30.596638) to (7.7732627 8.9781566 30.596638) with tilt (-0.034914701 0.80769685 -1.4146959) triclinic box = (-7.7732627 -8.9781566 -30.596638) to (7.7732627 8.9781566 30.596638) with tilt (-0.034914701 0.80789842 -1.4146959) triclinic box = (-7.7732627 -8.9781566 -30.596638) to (7.7732627 8.9781566 30.596638) with tilt (-0.034914701 0.80789842 -1.415049) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171767 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028596705 estimated relative force accuracy = 8.6118128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.1240886 -7.0780177 -21263.91 -21142.086 -30653.499 356.63654 -3880.3003 5914.3774 -163.22297 -20985.847 -20865.616 -30252.652 351.9729 -3829.5587 5837.0367 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778176 ave 778176 max 778176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778176 Ave neighs/atom = 514.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7752021 -8.9781566 -30.596638) to (7.7752021 8.9781566 30.596638) with tilt (-0.034914701 0.80789842 -1.415049) triclinic box = (-7.7752021 -8.9803966 -30.596638) to (7.7752021 8.9803966 30.596638) with tilt (-0.034914701 0.80789842 -1.415049) triclinic box = (-7.7752021 -8.9803966 -30.604272) to (7.7752021 8.9803966 30.604272) with tilt (-0.034914701 0.80789842 -1.415049) triclinic box = (-7.7752021 -8.9803966 -30.604272) to (7.7752021 8.9803966 30.604272) with tilt (-0.034923412 0.80789842 -1.415049) triclinic box = (-7.7752021 -8.9803966 -30.604272) to (7.7752021 8.9803966 30.604272) with tilt (-0.034923412 0.80809999 -1.415049) triclinic box = (-7.7752021 -8.9803966 -30.604272) to (7.7752021 8.9803966 30.604272) with tilt (-0.034923412 0.80809999 -1.4154021) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170489 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002861649 estimated relative force accuracy = 8.6177709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.13956508 -7.0778839 -23086.781 -23000.176 -32333.347 319.06266 -3845.2849 5970.4843 -163.21988 -22784.882 -22699.408 -31910.532 314.89037 -3795.0012 5892.4099 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777642 ave 777642 max 777642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777642 Ave neighs/atom = 514.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7771415 -8.9803966 -30.604272) to (7.7771415 8.9803966 30.604272) with tilt (-0.034923412 0.80809999 -1.4154021) triclinic box = (-7.7771415 -8.9826367 -30.604272) to (7.7771415 8.9826367 30.604272) with tilt (-0.034923412 0.80809999 -1.4154021) triclinic box = (-7.7771415 -8.9826367 -30.611905) to (7.7771415 8.9826367 30.611905) with tilt (-0.034923412 0.80809999 -1.4154021) triclinic box = (-7.7771415 -8.9826367 -30.611905) to (7.7771415 8.9826367 30.611905) with tilt (-0.034932124 0.80809999 -1.4154021) triclinic box = (-7.7771415 -8.9826367 -30.611905) to (7.7771415 8.9826367 30.611905) with tilt (-0.034932124 0.80830157 -1.4154021) triclinic box = (-7.7771415 -8.9826367 -30.611905) to (7.7771415 8.9826367 30.611905) with tilt (-0.034932124 0.80830157 -1.4157551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169211 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028636285 estimated relative force accuracy = 8.6237322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.15504327 -7.0777406 -24907.659 -24856.358 -34011.393 281.50936 -3810.2476 6026.5675 -163.21658 -24581.948 -24531.318 -33566.635 277.82814 -3760.422 5947.7597 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776664 ave 776664 max 776664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776664 Ave neighs/atom = 513.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.779081 -8.9826367 -30.611905) to (7.779081 8.9826367 30.611905) with tilt (-0.034932124 0.80830157 -1.4157551) triclinic box = (-7.779081 -8.9848767 -30.611905) to (7.779081 8.9848767 30.611905) with tilt (-0.034932124 0.80830157 -1.4157551) triclinic box = (-7.779081 -8.9848767 -30.619539) to (7.779081 8.9848767 30.619539) with tilt (-0.034932124 0.80830157 -1.4157551) triclinic box = (-7.779081 -8.9848767 -30.619539) to (7.779081 8.9848767 30.619539) with tilt (-0.034940835 0.80830157 -1.4157551) triclinic box = (-7.779081 -8.9848767 -30.619539) to (7.779081 8.9848767 30.619539) with tilt (-0.034940835 0.80850314 -1.4157551) triclinic box = (-7.779081 -8.9848767 -30.619539) to (7.779081 8.9848767 30.619539) with tilt (-0.034940835 0.80850314 -1.4161082) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167933 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028656091 estimated relative force accuracy = 8.6296967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.17052244 -7.0775877 -26726.584 -26710.766 -35687.643 244.01299 -3775.3153 6082.5293 -163.21305 -26377.088 -26361.477 -35220.966 240.8221 -3725.9465 6002.9896 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776112 ave 776112 max 776112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776112 Ave neighs/atom = 513.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7810204 -8.9848767 -30.619539) to (7.7810204 8.9848767 30.619539) with tilt (-0.034940835 0.80850314 -1.4161082) triclinic box = (-7.7810204 -8.9871168 -30.619539) to (7.7810204 8.9871168 30.619539) with tilt (-0.034940835 0.80850314 -1.4161082) triclinic box = (-7.7810204 -8.9871168 -30.627173) to (7.7810204 8.9871168 30.627173) with tilt (-0.034940835 0.80850314 -1.4161082) triclinic box = (-7.7810204 -8.9871168 -30.627173) to (7.7810204 8.9871168 30.627173) with tilt (-0.034949546 0.80850314 -1.4161082) triclinic box = (-7.7810204 -8.9871168 -30.627173) to (7.7810204 8.9871168 30.627173) with tilt (-0.034949546 0.80870471 -1.4161082) triclinic box = (-7.7810204 -8.9871168 -30.627173) to (7.7810204 8.9871168 30.627173) with tilt (-0.034949546 0.80870471 -1.4164612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166655 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028675908 estimated relative force accuracy = 8.6356645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.18600385 -7.0774257 -28543.703 -28563.32 -37362.081 206.45831 -3740.4327 6138.4141 -163.20931 -28170.445 -28189.805 -36873.507 203.75851 -3691.5201 6058.1436 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775476 ave 775476 max 775476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775476 Ave neighs/atom = 512.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7829598 -8.9871168 -30.627173) to (7.7829598 8.9871168 30.627173) with tilt (-0.034949546 0.80870471 -1.4164612) triclinic box = (-7.7829598 -8.9893569 -30.627173) to (7.7829598 8.9893569 30.627173) with tilt (-0.034949546 0.80870471 -1.4164612) triclinic box = (-7.7829598 -8.9893569 -30.634807) to (7.7829598 8.9893569 30.634807) with tilt (-0.034949546 0.80870471 -1.4164612) triclinic box = (-7.7829598 -8.9893569 -30.634807) to (7.7829598 8.9893569 30.634807) with tilt (-0.034958257 0.80870471 -1.4164612) triclinic box = (-7.7829598 -8.9893569 -30.634807) to (7.7829598 8.9893569 30.634807) with tilt (-0.034958257 0.80890628 -1.4164612) triclinic box = (-7.7829598 -8.9893569 -30.634807) to (7.7829598 8.9893569 30.634807) with tilt (-0.034958257 0.80890628 -1.4168143) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165377 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028695736 estimated relative force accuracy = 8.6416356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.20148623 -7.0772541 -30358.87 -30414.014 -39034.729 168.91816 -3705.6487 6194.2596 -163.20536 -29961.875 -30016.299 -38524.282 166.70926 -3657.1909 6113.2589 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14163 ave 14163 max 14163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774930 ave 774930 max 774930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774930 Ave neighs/atom = 512.51984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7848993 -8.9893569 -30.634807) to (7.7848993 8.9893569 30.634807) with tilt (-0.034958257 0.80890628 -1.4168143) triclinic box = (-7.7848993 -8.9915969 -30.634807) to (7.7848993 8.9915969 30.634807) with tilt (-0.034958257 0.80890628 -1.4168143) triclinic box = (-7.7848993 -8.9915969 -30.642441) to (7.7848993 8.9915969 30.642441) with tilt (-0.034958257 0.80890628 -1.4168143) triclinic box = (-7.7848993 -8.9915969 -30.642441) to (7.7848993 8.9915969 30.642441) with tilt (-0.034966969 0.80890628 -1.4168143) triclinic box = (-7.7848993 -8.9915969 -30.642441) to (7.7848993 8.9915969 30.642441) with tilt (-0.034966969 0.80910785 -1.4168143) triclinic box = (-7.7848993 -8.9915969 -30.642441) to (7.7848993 8.9915969 30.642441) with tilt (-0.034966969 0.80910785 -1.4171673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291641 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028715574 estimated relative force accuracy = 8.6476099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.2169708 -7.0770725 -32171.842 -32262.633 -40705.477 131.49155 -3670.9865 6250.0768 -163.20117 -31751.139 -31840.743 -40173.183 129.77207 -3622.982 6168.3462 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774348 ave 774348 max 774348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774348 Ave neighs/atom = 512.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7868387 -8.9915969 -30.642441) to (7.7868387 8.9915969 30.642441) with tilt (-0.034966969 0.80910785 -1.4171673) triclinic box = (-7.7868387 -8.993837 -30.642441) to (7.7868387 8.993837 30.642441) with tilt (-0.034966969 0.80910785 -1.4171673) triclinic box = (-7.7868387 -8.993837 -30.650075) to (7.7868387 8.993837 30.650075) with tilt (-0.034966969 0.80910785 -1.4171673) triclinic box = (-7.7868387 -8.993837 -30.650075) to (7.7868387 8.993837 30.650075) with tilt (-0.03497568 0.80910785 -1.4171673) triclinic box = (-7.7868387 -8.993837 -30.650075) to (7.7868387 8.993837 30.650075) with tilt (-0.03497568 0.80930942 -1.4171673) triclinic box = (-7.7868387 -8.993837 -30.650075) to (7.7868387 8.993837 30.650075) with tilt (-0.03497568 0.80930942 -1.4175204) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162822 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028735423 estimated relative force accuracy = 8.6535874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.232457 -7.0768812 -33982.959 -34109.085 -42374.432 94.110485 -3636.3884 6305.7875 -163.19676 -33538.573 -33663.05 -41820.312 92.879827 -3588.8364 6223.3284 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 773733 ave 773733 max 773733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 773733 Ave neighs/atom = 511.72817 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7887781 -8.993837 -30.650075) to (7.7887781 8.993837 30.650075) with tilt (-0.03497568 0.80930942 -1.4175204) triclinic box = (-7.7887781 -8.996077 -30.650075) to (7.7887781 8.996077 30.650075) with tilt (-0.03497568 0.80930942 -1.4175204) triclinic box = (-7.7887781 -8.996077 -30.657709) to (7.7887781 8.996077 30.657709) with tilt (-0.03497568 0.80930942 -1.4175204) triclinic box = (-7.7887781 -8.996077 -30.657709) to (7.7887781 8.996077 30.657709) with tilt (-0.034984391 0.80930942 -1.4175204) triclinic box = (-7.7887781 -8.996077 -30.657709) to (7.7887781 8.996077 30.657709) with tilt (-0.034984391 0.809511 -1.4175204) triclinic box = (-7.7887781 -8.996077 -30.657709) to (7.7887781 8.996077 30.657709) with tilt (-0.034984391 0.809511 -1.4178735) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161545 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028755283 estimated relative force accuracy = 8.6595682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.24794405 -7.0766811 -35792.43 -35953.869 -44041.686 56.709361 -3601.8188 6361.5233 -163.19214 -35324.382 -35483.71 -43465.765 55.967788 -3554.7188 6278.3354 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14145 ave 14145 max 14145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772950 ave 772950 max 772950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772950 Ave neighs/atom = 511.21032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7907176 -8.996077 -30.657709) to (7.7907176 8.996077 30.657709) with tilt (-0.034984391 0.809511 -1.4178735) triclinic box = (-7.7907176 -8.9983171 -30.657709) to (7.7907176 8.9983171 30.657709) with tilt (-0.034984391 0.809511 -1.4178735) triclinic box = (-7.7907176 -8.9983171 -30.665343) to (7.7907176 8.9983171 30.665343) with tilt (-0.034984391 0.809511 -1.4178735) triclinic box = (-7.7907176 -8.9983171 -30.665343) to (7.7907176 8.9983171 30.665343) with tilt (-0.034993102 0.809511 -1.4178735) triclinic box = (-7.7907176 -8.9983171 -30.665343) to (7.7907176 8.9983171 30.665343) with tilt (-0.034993102 0.80971257 -1.4178735) triclinic box = (-7.7907176 -8.9983171 -30.665343) to (7.7907176 8.9983171 30.665343) with tilt (-0.034993102 0.80971257 -1.4182265) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29160268 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028775154 estimated relative force accuracy = 8.6655522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.26343279 -7.0764708 -37599.982 -37796.674 -45707.178 19.338947 -3567.2381 6417.1902 -163.1873 -37108.297 -37302.417 -45109.477 19.086057 -3520.5903 6333.2743 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 772143 ave 772143 max 772143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 772143 Ave neighs/atom = 510.67659 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.792657 -8.9983171 -30.665343) to (7.792657 8.9983171 30.665343) with tilt (-0.034993102 0.80971257 -1.4182265) triclinic box = (-7.792657 -9.0005572 -30.665343) to (7.792657 9.0005572 30.665343) with tilt (-0.034993102 0.80971257 -1.4182265) triclinic box = (-7.792657 -9.0005572 -30.672977) to (7.792657 9.0005572 30.672977) with tilt (-0.034993102 0.80971257 -1.4182265) triclinic box = (-7.792657 -9.0005572 -30.672977) to (7.792657 9.0005572 30.672977) with tilt (-0.035001814 0.80971257 -1.4182265) triclinic box = (-7.792657 -9.0005572 -30.672977) to (7.792657 9.0005572 30.672977) with tilt (-0.035001814 0.80991414 -1.4182265) triclinic box = (-7.792657 -9.0005572 -30.672977) to (7.792657 9.0005572 30.672977) with tilt (-0.035001814 0.80991414 -1.4185796) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29158991 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028795036 estimated relative force accuracy = 8.6715394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.27892331 -7.0762513 -39405.592 -39637.563 -47370.768 -18.014178 -3532.7539 6472.7314 -163.18223 -38890.296 -39119.233 -46751.313 -17.778611 -3486.557 6388.0893 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 771210 ave 771210 max 771210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 771210 Ave neighs/atom = 510.05952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7945965 -9.0005572 -30.672977) to (7.7945965 9.0005572 30.672977) with tilt (-0.035001814 0.80991414 -1.4185796) triclinic box = (-7.7945965 -9.0027972 -30.672977) to (7.7945965 9.0027972 30.672977) with tilt (-0.035001814 0.80991414 -1.4185796) triclinic box = (-7.7945965 -9.0027972 -30.68061) to (7.7945965 9.0027972 30.68061) with tilt (-0.035001814 0.80991414 -1.4185796) triclinic box = (-7.7945965 -9.0027972 -30.68061) to (7.7945965 9.0027972 30.68061) with tilt (-0.035010525 0.80991414 -1.4185796) triclinic box = (-7.7945965 -9.0027972 -30.68061) to (7.7945965 9.0027972 30.68061) with tilt (-0.035010525 0.81011571 -1.4185796) triclinic box = (-7.7945965 -9.0027972 -30.68061) to (7.7945965 9.0027972 30.68061) with tilt (-0.035010525 0.81011571 -1.4189326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29157715 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028814928 estimated relative force accuracy = 8.6775299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.29441541 -7.0760224 -41209.307 -41476.589 -49032.568 -55.342049 -3498.2362 6528.27 -163.17695 -40670.424 -40934.211 -48391.382 -54.618356 -3452.4907 6442.9016 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 770328 ave 770328 max 770328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 770328 Ave neighs/atom = 509.47619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7965359 -9.0027972 -30.68061) to (7.7965359 9.0027972 30.68061) with tilt (-0.035010525 0.81011571 -1.4189326) triclinic box = (-7.7965359 -9.0050373 -30.68061) to (7.7965359 9.0050373 30.68061) with tilt (-0.035010525 0.81011571 -1.4189326) triclinic box = (-7.7965359 -9.0050373 -30.688244) to (7.7965359 9.0050373 30.688244) with tilt (-0.035010525 0.81011571 -1.4189326) triclinic box = (-7.7965359 -9.0050373 -30.688244) to (7.7965359 9.0050373 30.688244) with tilt (-0.035019236 0.81011571 -1.4189326) triclinic box = (-7.7965359 -9.0050373 -30.688244) to (7.7965359 9.0050373 30.688244) with tilt (-0.035019236 0.81031728 -1.4189326) triclinic box = (-7.7965359 -9.0050373 -30.688244) to (7.7965359 9.0050373 30.688244) with tilt (-0.035019236 0.81031728 -1.4192857) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29156438 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028834831 estimated relative force accuracy = 8.6835237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 91324 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 17901 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.77 | 36.77 | 36.77 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0.30990856 -7.075784 -43011.129 -43313.781 -50692.696 -92.598289 -3463.8623 6583.7796 -163.17146 -42448.684 -42747.379 -50029.801 -91.387405 -3418.5663 6497.6853 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14135 ave 14135 max 14135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 769260 ave 769260 max 769260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 769260 Ave neighs/atom = 508.76984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 851.9656335556949216 found at scale 0.99850000000000005418 at step number -6 Changing box ... triclinic box = (-7.7461105 -9.0050373 -30.688244) to (7.7461105 9.0050373 30.688244) with tilt (-0.035019236 0.81031728 -1.4192857) triclinic box = (-7.7461105 -8.9467957 -30.688244) to (7.7461105 8.9467957 30.688244) with tilt (-0.035019236 0.81031728 -1.4192857) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.035019236 0.81031728 -1.4192857) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.81031728 -1.4192857) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.80507642 -1.4192857) triclinic box = (-7.7461105 -8.9467957 -30.489763) to (7.7461105 8.9467957 30.489763) with tilt (-0.034792744 0.80507642 -1.4101062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189684 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028320851 estimated relative force accuracy = 8.5287401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 17901 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17901 0 -7.0788935 4457.7688 5074.5528 -6942.5591 887.31855 -4376.2212 5124.91 -163.24316 4399.4758 5008.1942 -6851.7731 875.71532 -4318.9946 5057.8929 17973 0 -7.0790177 42.825202 50.30975 35.454536 -2.5385993 -615.07829 327.37528 -163.24603 42.265188 49.651863 34.990906 -2.5054027 -607.03508 323.09428 Loop time of 2.92671 on 1 procs for 72 steps with 1512 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 = -163.243162951467 -163.246028575267 -163.246028575267 Force two-norm initial, final = 2407.5182 48.28498 Force max component initial, final = 1689.1942 38.089142 Final line search alpha, max atom move = 5.1277737e-09 1.953125e-07 Iterations, force evaluations = 72 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3767 | 1.3767 | 1.3767 | 0.0 | 47.04 Bond | 0.09112 | 0.09112 | 0.09112 | 0.0 | 3.11 Kspace | 0.56131 | 0.56131 | 0.56131 | 0.0 | 19.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039778 | 0.0039778 | 0.0039778 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.02 Other | | 0.8931 | | | 30.51 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785556 ave 785556 max 785556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785556 Ave neighs/atom = 519.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187162 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028377557 estimated relative force accuracy = 8.5458171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 17973 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 17973 0.17072569 -7.0790177 42.8139 50.299112 35.36824 -2.5428465 -615.10945 327.35515 -163.24603 42.254034 49.641364 34.905739 -2.5095944 -607.06583 323.07441 18000 0.057152966 -7.0791331 -1387.9114 -1676.3216 -4977.4884 -11.986205 -1708.8741 2889.1838 -163.24869 -1369.7621 -1654.4008 -4912.3991 -11.829465 -1686.5277 2851.4027 18223 0.00029444161 -7.0792377 -2588.4038 -3143.4474 -15047.713 298.58817 -4018.5371 5159.3553 -163.2511 -2554.5559 -3102.3414 -14850.938 294.68361 -3965.9877 5091.8878 Loop time of 5.84529 on 1 procs for 250 steps with 1512 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 = -163.246028519751 -163.251101643608 -163.251101859057 Force two-norm initial, final = 83.490169 0.23024963 Force max component initial, final = 3.937028 0.0067899848 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 250 252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0002 | 4.0002 | 4.0002 | 0.0 | 68.43 Bond | 0.23315 | 0.23315 | 0.23315 | 0.0 | 3.99 Kspace | 1.5928 | 1.5928 | 1.5928 | 0.0 | 27.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011424 | 0.011424 | 0.011424 | 0.0 | 0.20 Output | 3.7411e-05 | 3.7411e-05 | 3.7411e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007705 | | | 0.13 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785910 ave 785910 max 785910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785910 Ave neighs/atom = 519.78175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-7.7132335 -8.9557802 -30.442898) to (7.7132335 8.9557802 30.442898) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7132335 -8.9110013 -30.442898) to (7.7132335 8.9110013 30.442898) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7132335 -8.9110013 -30.290684) to (7.7132335 8.9110013 30.290684) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7132335 -8.9110013 -30.290684) to (7.7132335 8.9110013 30.290684) with tilt (-0.032270403 0.71967344 -1.304464) triclinic box = (-7.7132335 -8.9110013 -30.290684) to (7.7132335 8.9110013 30.290684) with tilt (-0.032270403 0.71607508 -1.304464) triclinic box = (-7.7132335 -8.9110013 -30.290684) to (7.7132335 8.9110013 30.290684) with tilt (-0.032270403 0.71607508 -1.2979417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212783 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027986886 estimated relative force accuracy = 8.4281676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.30936963 -7.0780714 34791.416 34949.275 19423.611 1063.1708 -4732.8488 4005.3944 -163.2242 34336.458 34492.253 19169.614 1049.268 -4670.9586 3953.017 Loop time of 7.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14278 ave 14278 max 14278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796632 ave 796632 max 796632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796632 Ave neighs/atom = 526.87302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7151715 -8.9110013 -30.290684) to (7.7151715 8.9110013 30.290684) with tilt (-0.032270403 0.71607508 -1.2979417) triclinic box = (-7.7151715 -8.9132403 -30.290684) to (7.7151715 8.9132403 30.290684) with tilt (-0.032270403 0.71607508 -1.2979417) triclinic box = (-7.7151715 -8.9132403 -30.298295) to (7.7151715 8.9132403 30.298295) with tilt (-0.032270403 0.71607508 -1.2979417) triclinic box = (-7.7151715 -8.9132403 -30.298295) to (7.7151715 8.9132403 30.298295) with tilt (-0.032278511 0.71607508 -1.2979417) triclinic box = (-7.7151715 -8.9132403 -30.298295) to (7.7151715 8.9132403 30.298295) with tilt (-0.032278511 0.716255 -1.2979417) triclinic box = (-7.7151715 -8.9132403 -30.298295) to (7.7151715 8.9132403 30.298295) with tilt (-0.032278511 0.716255 -1.2982678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.292115 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028006318 estimated relative force accuracy = 8.4340194e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.29393125 -7.0782202 32903.236 33025.623 17681.97 1024.6241 -4696.5365 4063.5895 -163.22764 32472.97 32593.756 17450.748 1011.2254 -4635.1211 4010.451 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796122 ave 796122 max 796122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796122 Ave neighs/atom = 526.53571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7171095 -8.9132403 -30.298295) to (7.7171095 8.9132403 30.298295) with tilt (-0.032278511 0.716255 -1.2982678) triclinic box = (-7.7171095 -8.9154792 -30.298295) to (7.7171095 8.9154792 30.298295) with tilt (-0.032278511 0.716255 -1.2982678) triclinic box = (-7.7171095 -8.9154792 -30.305905) to (7.7171095 8.9154792 30.305905) with tilt (-0.032278511 0.716255 -1.2982678) triclinic box = (-7.7171095 -8.9154792 -30.305905) to (7.7171095 8.9154792 30.305905) with tilt (-0.032286619 0.716255 -1.2982678) triclinic box = (-7.7171095 -8.9154792 -30.305905) to (7.7171095 8.9154792 30.305905) with tilt (-0.032286619 0.71643491 -1.2982678) triclinic box = (-7.7171095 -8.9154792 -30.305905) to (7.7171095 8.9154792 30.305905) with tilt (-0.032286619 0.71643491 -1.2985939) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210218 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002802576 estimated relative force accuracy = 8.4398744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.27849107 -7.0783594 31017.01 31103.951 15942.293 986.14801 -4660.2495 4121.7642 -163.23085 30611.409 30697.213 15733.82 973.25242 -4599.3087 4067.865 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14268 ave 14268 max 14268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795558 ave 795558 max 795558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795558 Ave neighs/atom = 526.1627 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7190475 -8.9154792 -30.305905) to (7.7190475 8.9154792 30.305905) with tilt (-0.032286619 0.71643491 -1.2985939) triclinic box = (-7.7190475 -8.9177181 -30.305905) to (7.7190475 8.9177181 30.305905) with tilt (-0.032286619 0.71643491 -1.2985939) triclinic box = (-7.7190475 -8.9177181 -30.313516) to (7.7190475 8.9177181 30.313516) with tilt (-0.032286619 0.71643491 -1.2985939) triclinic box = (-7.7190475 -8.9177181 -30.313516) to (7.7190475 8.9177181 30.313516) with tilt (-0.032294727 0.71643491 -1.2985939) triclinic box = (-7.7190475 -8.9177181 -30.313516) to (7.7190475 8.9177181 30.313516) with tilt (-0.032294727 0.71661483 -1.2985939) triclinic box = (-7.7190475 -8.9177181 -30.313516) to (7.7190475 8.9177181 30.313516) with tilt (-0.032294727 0.71661483 -1.29892) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208935 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028045213 estimated relative force accuracy = 8.4457326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.26304956 -7.0784891 29132.969 29184.274 14204.446 947.67778 -4624.0495 4179.8442 -163.23384 28752.005 28802.639 14018.699 935.28525 -4563.5821 4125.1855 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794904 ave 794904 max 794904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794904 Ave neighs/atom = 525.73016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7209855 -8.9177181 -30.313516) to (7.7209855 8.9177181 30.313516) with tilt (-0.032294727 0.71661483 -1.29892) triclinic box = (-7.7209855 -8.9199571 -30.313516) to (7.7209855 8.9199571 30.313516) with tilt (-0.032294727 0.71661483 -1.29892) triclinic box = (-7.7209855 -8.9199571 -30.321127) to (7.7209855 8.9199571 30.321127) with tilt (-0.032294727 0.71661483 -1.29892) triclinic box = (-7.7209855 -8.9199571 -30.321127) to (7.7209855 8.9199571 30.321127) with tilt (-0.032302835 0.71661483 -1.29892) triclinic box = (-7.7209855 -8.9199571 -30.321127) to (7.7209855 8.9199571 30.321127) with tilt (-0.032302835 0.71679475 -1.29892) triclinic box = (-7.7209855 -8.9199571 -30.321127) to (7.7209855 8.9199571 30.321127) with tilt (-0.032302835 0.71679475 -1.2992462) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207653 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028064677 estimated relative force accuracy = 8.451594e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.24760753 -7.0786094 27250.887 27266.633 12468.638 909.34321 -4587.9815 4237.847 -163.23661 26894.534 26910.074 12305.589 897.45197 -4527.9857 4182.4298 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14258 ave 14258 max 14258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794430 ave 794430 max 794430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794430 Ave neighs/atom = 525.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7229235 -8.9199571 -30.321127) to (7.7229235 8.9199571 30.321127) with tilt (-0.032302835 0.71679475 -1.2992462) triclinic box = (-7.7229235 -8.922196 -30.321127) to (7.7229235 8.922196 30.321127) with tilt (-0.032302835 0.71679475 -1.2992462) triclinic box = (-7.7229235 -8.922196 -30.328737) to (7.7229235 8.922196 30.328737) with tilt (-0.032302835 0.71679475 -1.2992462) triclinic box = (-7.7229235 -8.922196 -30.328737) to (7.7229235 8.922196 30.328737) with tilt (-0.032310944 0.71679475 -1.2992462) triclinic box = (-7.7229235 -8.922196 -30.328737) to (7.7229235 8.922196 30.328737) with tilt (-0.032310944 0.71697467 -1.2992462) triclinic box = (-7.7229235 -8.922196 -30.328737) to (7.7229235 8.922196 30.328737) with tilt (-0.032310944 0.71697467 -1.2995723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206371 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028084151 estimated relative force accuracy = 8.4574587e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.23216249 -7.0787201 25370.921 25351.054 10734.635 870.88835 -4551.877 4295.8302 -163.23916 25039.152 25019.545 10594.261 859.49997 -4492.3533 4239.6547 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793992 ave 793992 max 793992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793992 Ave neighs/atom = 525.12698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7248615 -8.922196 -30.328737) to (7.7248615 8.922196 30.328737) with tilt (-0.032310944 0.71697467 -1.2995723) triclinic box = (-7.7248615 -8.924435 -30.328737) to (7.7248615 8.924435 30.328737) with tilt (-0.032310944 0.71697467 -1.2995723) triclinic box = (-7.7248615 -8.924435 -30.336348) to (7.7248615 8.924435 30.336348) with tilt (-0.032310944 0.71697467 -1.2995723) triclinic box = (-7.7248615 -8.924435 -30.336348) to (7.7248615 8.924435 30.336348) with tilt (-0.032319052 0.71697467 -1.2995723) triclinic box = (-7.7248615 -8.924435 -30.336348) to (7.7248615 8.924435 30.336348) with tilt (-0.032319052 0.71715459 -1.2995723) triclinic box = (-7.7248615 -8.924435 -30.336348) to (7.7248615 8.924435 30.336348) with tilt (-0.032319052 0.71715459 -1.2998984) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205089 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028103636 estimated relative force accuracy = 8.4633266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.21671591 -7.0788214 23492.896 23437.394 9002.5458 832.52117 -4515.9161 4353.773 -163.2415 23185.686 23130.909 8884.8219 821.63451 -4456.8627 4296.8399 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793590 ave 793590 max 793590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793590 Ave neighs/atom = 524.86111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7267995 -8.924435 -30.336348) to (7.7267995 8.924435 30.336348) with tilt (-0.032319052 0.71715459 -1.2998984) triclinic box = (-7.7267995 -8.9266739 -30.336348) to (7.7267995 8.9266739 30.336348) with tilt (-0.032319052 0.71715459 -1.2998984) triclinic box = (-7.7267995 -8.9266739 -30.343959) to (7.7267995 8.9266739 30.343959) with tilt (-0.032319052 0.71715459 -1.2998984) triclinic box = (-7.7267995 -8.9266739 -30.343959) to (7.7267995 8.9266739 30.343959) with tilt (-0.03232716 0.71715459 -1.2998984) triclinic box = (-7.7267995 -8.9266739 -30.343959) to (7.7267995 8.9266739 30.343959) with tilt (-0.03232716 0.71733451 -1.2998984) triclinic box = (-7.7267995 -8.9266739 -30.343959) to (7.7267995 8.9266739 30.343959) with tilt (-0.03232716 0.71733451 -1.3002245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203808 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028123132 estimated relative force accuracy = 8.4691978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.20126715 -7.0789131 21616.917 21525.81 7272.4118 794.20821 -4480.0901 4411.6287 -163.24361 21334.238 21244.323 7177.3124 783.82256 -4421.5051 4353.939 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793062 ave 793062 max 793062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793062 Ave neighs/atom = 524.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7287375 -8.9266739 -30.343959) to (7.7287375 8.9266739 30.343959) with tilt (-0.03232716 0.71733451 -1.3002245) triclinic box = (-7.7287375 -8.9289129 -30.343959) to (7.7287375 8.9289129 30.343959) with tilt (-0.03232716 0.71733451 -1.3002245) triclinic box = (-7.7287375 -8.9289129 -30.35157) to (7.7287375 8.9289129 30.35157) with tilt (-0.03232716 0.71733451 -1.3002245) triclinic box = (-7.7287375 -8.9289129 -30.35157) to (7.7287375 8.9289129 30.35157) with tilt (-0.032335268 0.71733451 -1.3002245) triclinic box = (-7.7287375 -8.9289129 -30.35157) to (7.7287375 8.9289129 30.35157) with tilt (-0.032335268 0.71751442 -1.3002245) triclinic box = (-7.7287375 -8.9289129 -30.35157) to (7.7287375 8.9289129 30.35157) with tilt (-0.032335268 0.71751442 -1.3005506) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29202526 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028142639 estimated relative force accuracy = 8.4750722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.18581701 -7.0789953 19742.911 19616.156 5544.1388 755.95398 -4444.2698 4469.4381 -163.24551 19484.738 19359.641 5471.6396 746.06857 -4386.1532 4410.9924 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792396 ave 792396 max 792396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792396 Ave neighs/atom = 524.07143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7306755 -8.9289129 -30.35157) to (7.7306755 8.9289129 30.35157) with tilt (-0.032335268 0.71751442 -1.3005506) triclinic box = (-7.7306755 -8.9311518 -30.35157) to (7.7306755 8.9311518 30.35157) with tilt (-0.032335268 0.71751442 -1.3005506) triclinic box = (-7.7306755 -8.9311518 -30.35918) to (7.7306755 8.9311518 30.35918) with tilt (-0.032335268 0.71751442 -1.3005506) triclinic box = (-7.7306755 -8.9311518 -30.35918) to (7.7306755 8.9311518 30.35918) with tilt (-0.032343376 0.71751442 -1.3005506) triclinic box = (-7.7306755 -8.9311518 -30.35918) to (7.7306755 8.9311518 30.35918) with tilt (-0.032343376 0.71769434 -1.3005506) triclinic box = (-7.7306755 -8.9311518 -30.35918) to (7.7306755 8.9311518 30.35918) with tilt (-0.032343376 0.71769434 -1.3008767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201245 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028162157 estimated relative force accuracy = 8.4809498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.17036591 -7.0790682 17870.829 17708.537 3817.724 717.66656 -4408.4183 4527.2144 -163.24719 17637.137 17476.967 3767.8007 708.28182 -4350.7705 4468.0132 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791790 ave 791790 max 791790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791790 Ave neighs/atom = 523.67063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7326135 -8.9311518 -30.35918) to (7.7326135 8.9311518 30.35918) with tilt (-0.032343376 0.71769434 -1.3008767) triclinic box = (-7.7326135 -8.9333908 -30.35918) to (7.7326135 8.9333908 30.35918) with tilt (-0.032343376 0.71769434 -1.3008767) triclinic box = (-7.7326135 -8.9333908 -30.366791) to (7.7326135 8.9333908 30.366791) with tilt (-0.032343376 0.71769434 -1.3008767) triclinic box = (-7.7326135 -8.9333908 -30.366791) to (7.7326135 8.9333908 30.366791) with tilt (-0.032351484 0.71769434 -1.3008767) triclinic box = (-7.7326135 -8.9333908 -30.366791) to (7.7326135 8.9333908 30.366791) with tilt (-0.032351484 0.71787426 -1.3008767) triclinic box = (-7.7326135 -8.9333908 -30.366791) to (7.7326135 8.9333908 30.366791) with tilt (-0.032351484 0.71787426 -1.3012029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199964 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028181685 estimated relative force accuracy = 8.4868307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.15491268 -7.0791312 16000.928 15803.018 2093.2387 679.31471 -4372.7087 4584.9807 -163.24864 15791.688 15596.366 2065.8659 670.43149 -4315.5279 4525.0241 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791334 ave 791334 max 791334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791334 Ave neighs/atom = 523.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7345515 -8.9333908 -30.366791) to (7.7345515 8.9333908 30.366791) with tilt (-0.032351484 0.71787426 -1.3012029) triclinic box = (-7.7345515 -8.9356297 -30.366791) to (7.7345515 8.9356297 30.366791) with tilt (-0.032351484 0.71787426 -1.3012029) triclinic box = (-7.7345515 -8.9356297 -30.374402) to (7.7345515 8.9356297 30.374402) with tilt (-0.032351484 0.71787426 -1.3012029) triclinic box = (-7.7345515 -8.9356297 -30.374402) to (7.7345515 8.9356297 30.374402) with tilt (-0.032359592 0.71787426 -1.3012029) triclinic box = (-7.7345515 -8.9356297 -30.374402) to (7.7345515 8.9356297 30.374402) with tilt (-0.032359592 0.71805418 -1.3012029) triclinic box = (-7.7345515 -8.9356297 -30.374402) to (7.7345515 8.9356297 30.374402) with tilt (-0.032359592 0.71805418 -1.301529) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198683 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028201224 estimated relative force accuracy = 8.4927147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.13945692 -7.079185 14132.83 13899.323 370.6329 641.09758 -4337.0531 4642.6588 -163.24989 13948.019 13717.565 365.78624 632.71412 -4280.3386 4581.948 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790836 ave 790836 max 790836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790836 Ave neighs/atom = 523.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7364895 -8.9356297 -30.374402) to (7.7364895 8.9356297 30.374402) with tilt (-0.032359592 0.71805418 -1.301529) triclinic box = (-7.7364895 -8.9378686 -30.374402) to (7.7364895 8.9378686 30.374402) with tilt (-0.032359592 0.71805418 -1.301529) triclinic box = (-7.7364895 -8.9378686 -30.382013) to (7.7364895 8.9378686 30.382013) with tilt (-0.032359592 0.71805418 -1.301529) triclinic box = (-7.7364895 -8.9378686 -30.382013) to (7.7364895 8.9378686 30.382013) with tilt (-0.032367701 0.71805418 -1.301529) triclinic box = (-7.7364895 -8.9378686 -30.382013) to (7.7364895 8.9378686 30.382013) with tilt (-0.032367701 0.7182341 -1.301529) triclinic box = (-7.7364895 -8.9378686 -30.382013) to (7.7364895 8.9378686 30.382013) with tilt (-0.032367701 0.7182341 -1.3018551) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197402 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028220773 estimated relative force accuracy = 8.4986021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.12400067 -7.0792289 12266.857 11997.865 -1350.0491 602.78994 -4301.4379 4700.2637 -163.2509 12106.447 11840.972 -1332.3949 594.90741 -4245.1892 4638.7997 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790212 ave 790212 max 790212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790212 Ave neighs/atom = 522.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7384275 -8.9378686 -30.382013) to (7.7384275 8.9378686 30.382013) with tilt (-0.032367701 0.7182341 -1.3018551) triclinic box = (-7.7384275 -8.9401076 -30.382013) to (7.7384275 8.9401076 30.382013) with tilt (-0.032367701 0.7182341 -1.3018551) triclinic box = (-7.7384275 -8.9401076 -30.389623) to (7.7384275 8.9401076 30.389623) with tilt (-0.032367701 0.7182341 -1.3018551) triclinic box = (-7.7384275 -8.9401076 -30.389623) to (7.7384275 8.9401076 30.389623) with tilt (-0.032375809 0.7182341 -1.3018551) triclinic box = (-7.7384275 -8.9401076 -30.389623) to (7.7384275 8.9401076 30.389623) with tilt (-0.032375809 0.71841402 -1.3018551) triclinic box = (-7.7384275 -8.9401076 -30.389623) to (7.7384275 8.9401076 30.389623) with tilt (-0.032375809 0.71841402 -1.3021812) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196122 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028240334 estimated relative force accuracy = 8.5044926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.10854267 -7.0792636 10402.874 10098.309 -3068.863 564.58992 -4265.7889 4757.8146 -163.2517 10266.839 9966.2565 -3028.7323 557.20692 -4210.0063 4695.5979 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789606 ave 789606 max 789606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789606 Ave neighs/atom = 522.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7403655 -8.9401076 -30.389623) to (7.7403655 8.9401076 30.389623) with tilt (-0.032375809 0.71841402 -1.3021812) triclinic box = (-7.7403655 -8.9423465 -30.389623) to (7.7403655 8.9423465 30.389623) with tilt (-0.032375809 0.71841402 -1.3021812) triclinic box = (-7.7403655 -8.9423465 -30.397234) to (7.7403655 8.9423465 30.397234) with tilt (-0.032375809 0.71841402 -1.3021812) triclinic box = (-7.7403655 -8.9423465 -30.397234) to (7.7403655 8.9423465 30.397234) with tilt (-0.032383917 0.71841402 -1.3021812) triclinic box = (-7.7403655 -8.9423465 -30.397234) to (7.7403655 8.9423465 30.397234) with tilt (-0.032383917 0.71859393 -1.3021812) triclinic box = (-7.7403655 -8.9423465 -30.397234) to (7.7403655 8.9423465 30.397234) with tilt (-0.032383917 0.71859393 -1.3025073) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194841 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028259905 estimated relative force accuracy = 8.5103864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.093082368 -7.079289 8540.7288 8200.5288 -4785.8744 526.48054 -4230.2917 4815.3142 -163.25228 8429.044 8093.2927 -4723.2908 519.59589 -4174.9733 4752.3456 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789066 ave 789066 max 789066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789066 Ave neighs/atom = 521.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7423035 -8.9423465 -30.397234) to (7.7423035 8.9423465 30.397234) with tilt (-0.032383917 0.71859393 -1.3025073) triclinic box = (-7.7423035 -8.9445855 -30.397234) to (7.7423035 8.9445855 30.397234) with tilt (-0.032383917 0.71859393 -1.3025073) triclinic box = (-7.7423035 -8.9445855 -30.404845) to (7.7423035 8.9445855 30.404845) with tilt (-0.032383917 0.71859393 -1.3025073) triclinic box = (-7.7423035 -8.9445855 -30.404845) to (7.7423035 8.9445855 30.404845) with tilt (-0.032392025 0.71859393 -1.3025073) triclinic box = (-7.7423035 -8.9445855 -30.404845) to (7.7423035 8.9445855 30.404845) with tilt (-0.032392025 0.71877385 -1.3025073) triclinic box = (-7.7423035 -8.9445855 -30.404845) to (7.7423035 8.9445855 30.404845) with tilt (-0.032392025 0.71877385 -1.3028334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193561 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028279487 estimated relative force accuracy = 8.5162834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.077620178 -7.0793043 6680.8625 6304.8308 -6500.8565 488.36223 -4194.7724 4872.8108 -163.25264 6593.4987 6222.3842 -6415.8465 481.97604 -4139.9185 4809.0904 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788550 ave 788550 max 788550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788550 Ave neighs/atom = 521.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7442415 -8.9445855 -30.404845) to (7.7442415 8.9445855 30.404845) with tilt (-0.032392025 0.71877385 -1.3028334) triclinic box = (-7.7442415 -8.9468244 -30.404845) to (7.7442415 8.9468244 30.404845) with tilt (-0.032392025 0.71877385 -1.3028334) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032392025 0.71877385 -1.3028334) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.71877385 -1.3028334) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.71895377 -1.3028334) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.71895377 -1.3031595) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192281 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028299079 estimated relative force accuracy = 8.5221837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.062157393 -7.0793103 4822.6789 4411.2643 -8213.9211 450.42603 -4159.3917 4930.1933 -163.25278 4759.614 4353.5794 -8106.5098 444.53593 -4105.0005 4865.7225 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787968 ave 787968 max 787968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787968 Ave neighs/atom = 521.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7461795 -8.9468244 -30.412455) to (7.7461795 8.9468244 30.412455) with tilt (-0.032400133 0.71895377 -1.3031595) triclinic box = (-7.7461795 -8.9490634 -30.412455) to (7.7461795 8.9490634 30.412455) with tilt (-0.032400133 0.71895377 -1.3031595) triclinic box = (-7.7461795 -8.9490634 -30.420066) to (7.7461795 8.9490634 30.420066) with tilt (-0.032400133 0.71895377 -1.3031595) triclinic box = (-7.7461795 -8.9490634 -30.420066) to (7.7461795 8.9490634 30.420066) with tilt (-0.032408241 0.71895377 -1.3031595) triclinic box = (-7.7461795 -8.9490634 -30.420066) to (7.7461795 8.9490634 30.420066) with tilt (-0.032408241 0.71913369 -1.3031595) triclinic box = (-7.7461795 -8.9490634 -30.420066) to (7.7461795 8.9490634 30.420066) with tilt (-0.032408241 0.71913369 -1.3034857) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191001 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028318683 estimated relative force accuracy = 8.5280872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.046692623 -7.0793065 2966.7013 2519.8015 -9925.0982 412.48675 -4124.0239 4987.68 -163.25269 2927.9065 2486.8507 -9795.3104 407.09277 -4070.0951 4922.4574 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787464 ave 787464 max 787464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787464 Ave neighs/atom = 520.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7481175 -8.9490634 -30.420066) to (7.7481175 8.9490634 30.420066) with tilt (-0.032408241 0.71913369 -1.3034857) triclinic box = (-7.7481175 -8.9513023 -30.420066) to (7.7481175 8.9513023 30.420066) with tilt (-0.032408241 0.71913369 -1.3034857) triclinic box = (-7.7481175 -8.9513023 -30.427677) to (7.7481175 8.9513023 30.427677) with tilt (-0.032408241 0.71913369 -1.3034857) triclinic box = (-7.7481175 -8.9513023 -30.427677) to (7.7481175 8.9513023 30.427677) with tilt (-0.032416349 0.71913369 -1.3034857) triclinic box = (-7.7481175 -8.9513023 -30.427677) to (7.7481175 8.9513023 30.427677) with tilt (-0.032416349 0.71931361 -1.3034857) triclinic box = (-7.7481175 -8.9513023 -30.427677) to (7.7481175 8.9513023 30.427677) with tilt (-0.032416349 0.71931361 -1.3038118) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189721 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028338297 estimated relative force accuracy = 8.5339939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.031226088 -7.0792933 1112.8851 629.99995 -11634.616 374.54508 -4088.7642 5045.0193 -163.25238 1098.3322 621.76161 -11482.473 369.64725 -4035.2965 4979.0469 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786900 ave 786900 max 786900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786900 Ave neighs/atom = 520.43651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7500555 -8.9513023 -30.427677) to (7.7500555 8.9513023 30.427677) with tilt (-0.032416349 0.71931361 -1.3038118) triclinic box = (-7.7500555 -8.9535413 -30.427677) to (7.7500555 8.9535413 30.427677) with tilt (-0.032416349 0.71931361 -1.3038118) triclinic box = (-7.7500555 -8.9535413 -30.435288) to (7.7500555 8.9535413 30.435288) with tilt (-0.032416349 0.71931361 -1.3038118) triclinic box = (-7.7500555 -8.9535413 -30.435288) to (7.7500555 8.9535413 30.435288) with tilt (-0.032424458 0.71931361 -1.3038118) triclinic box = (-7.7500555 -8.9535413 -30.435288) to (7.7500555 8.9535413 30.435288) with tilt (-0.032424458 0.71949353 -1.3038118) triclinic box = (-7.7500555 -8.9535413 -30.435288) to (7.7500555 8.9535413 30.435288) with tilt (-0.032424458 0.71949353 -1.3041379) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188441 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028357922 estimated relative force accuracy = 8.5399039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.015758169 -7.0792704 -738.93353 -1257.7561 -13342.123 336.61096 -4053.6134 5102.1735 -163.25185 -729.27069 -1241.3087 -13167.651 332.20919 -4000.6054 5035.4537 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786402 ave 786402 max 786402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786402 Ave neighs/atom = 520.10714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7519935 -8.9535413 -30.435288) to (7.7519935 8.9535413 30.435288) with tilt (-0.032424458 0.71949353 -1.3041379) triclinic box = (-7.7519935 -8.9557802 -30.435288) to (7.7519935 8.9557802 30.435288) with tilt (-0.032424458 0.71949353 -1.3041379) triclinic box = (-7.7519935 -8.9557802 -30.442898) to (7.7519935 8.9557802 30.442898) with tilt (-0.032424458 0.71949353 -1.3041379) triclinic box = (-7.7519935 -8.9557802 -30.442898) to (7.7519935 8.9557802 30.442898) with tilt (-0.032432566 0.71949353 -1.3041379) triclinic box = (-7.7519935 -8.9557802 -30.442898) to (7.7519935 8.9557802 30.442898) with tilt (-0.032432566 0.71967344 -1.3041379) triclinic box = (-7.7519935 -8.9557802 -30.442898) to (7.7519935 8.9557802 30.442898) with tilt (-0.032432566 0.71967344 -1.304464) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187162 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028377557 estimated relative force accuracy = 8.5458171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.00029444161 -7.0792377 -2588.4038 -3143.4474 -15047.713 298.58817 -4018.5371 5159.3553 -163.2511 -2554.5559 -3102.3414 -14850.938 294.68361 -3965.9877 5091.8878 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785814 ave 785814 max 785814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785814 Ave neighs/atom = 519.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7539315 -8.9557802 -30.442898) to (7.7539315 8.9557802 30.442898) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7539315 -8.9580192 -30.442898) to (7.7539315 8.9580192 30.442898) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7539315 -8.9580192 -30.450509) to (7.7539315 8.9580192 30.450509) with tilt (-0.032432566 0.71967344 -1.304464) triclinic box = (-7.7539315 -8.9580192 -30.450509) to (7.7539315 8.9580192 30.450509) with tilt (-0.032440674 0.71967344 -1.304464) triclinic box = (-7.7539315 -8.9580192 -30.450509) to (7.7539315 8.9580192 30.450509) with tilt (-0.032440674 0.71985336 -1.304464) triclinic box = (-7.7539315 -8.9580192 -30.450509) to (7.7539315 8.9580192 30.450509) with tilt (-0.032440674 0.71985336 -1.3047901) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185883 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028397204 estimated relative force accuracy = 8.5517335e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.015761192 -7.0791964 -4436.5919 -5027.3807 -16751.616 260.7904 -3983.4292 5216.6097 -163.25015 -4378.5758 -4961.639 -16532.56 257.38012 -3931.339 5148.3935 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785214 ave 785214 max 785214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785214 Ave neighs/atom = 519.32143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7558695 -8.9580192 -30.450509) to (7.7558695 8.9580192 30.450509) with tilt (-0.032440674 0.71985336 -1.3047901) triclinic box = (-7.7558695 -8.9602581 -30.450509) to (7.7558695 8.9602581 30.450509) with tilt (-0.032440674 0.71985336 -1.3047901) triclinic box = (-7.7558695 -8.9602581 -30.45812) to (7.7558695 8.9602581 30.45812) with tilt (-0.032440674 0.71985336 -1.3047901) triclinic box = (-7.7558695 -8.9602581 -30.45812) to (7.7558695 8.9602581 30.45812) with tilt (-0.032448782 0.71985336 -1.3047901) triclinic box = (-7.7558695 -8.9602581 -30.45812) to (7.7558695 8.9602581 30.45812) with tilt (-0.032448782 0.72003328 -1.3047901) triclinic box = (-7.7558695 -8.9602581 -30.45812) to (7.7558695 8.9602581 30.45812) with tilt (-0.032448782 0.72003328 -1.3051162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184604 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028416861 estimated relative force accuracy = 8.5576532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.031233765 -7.0791453 -6282.8527 -6909.1959 -18453.562 223.11581 -3948.4279 5273.7361 -163.24897 -6200.6936 -6818.8461 -18212.249 220.19818 -3896.7953 5204.7729 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784644 ave 784644 max 784644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784644 Ave neighs/atom = 518.94444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7578075 -8.9602581 -30.45812) to (7.7578075 8.9602581 30.45812) with tilt (-0.032448782 0.72003328 -1.3051162) triclinic box = (-7.7578075 -8.962497 -30.45812) to (7.7578075 8.962497 30.45812) with tilt (-0.032448782 0.72003328 -1.3051162) triclinic box = (-7.7578075 -8.962497 -30.465731) to (7.7578075 8.962497 30.465731) with tilt (-0.032448782 0.72003328 -1.3051162) triclinic box = (-7.7578075 -8.962497 -30.465731) to (7.7578075 8.962497 30.465731) with tilt (-0.03245689 0.72003328 -1.3051162) triclinic box = (-7.7578075 -8.962497 -30.465731) to (7.7578075 8.962497 30.465731) with tilt (-0.03245689 0.7202132 -1.3051162) triclinic box = (-7.7578075 -8.962497 -30.465731) to (7.7578075 8.962497 30.465731) with tilt (-0.03245689 0.7202132 -1.3054424) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183325 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436528 estimated relative force accuracy = 8.5635761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.046707586 -7.0790848 -8127.082 -8789.0354 -20153.616 185.50142 -3913.388 5330.7519 -163.24757 -8020.8063 -8674.1036 -19890.072 183.07567 -3862.2137 5261.0431 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784110 ave 784110 max 784110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784110 Ave neighs/atom = 518.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7597455 -8.962497 -30.465731) to (7.7597455 8.962497 30.465731) with tilt (-0.03245689 0.7202132 -1.3054424) triclinic box = (-7.7597455 -8.964736 -30.465731) to (7.7597455 8.964736 30.465731) with tilt (-0.03245689 0.7202132 -1.3054424) triclinic box = (-7.7597455 -8.964736 -30.473341) to (7.7597455 8.964736 30.473341) with tilt (-0.03245689 0.7202132 -1.3054424) triclinic box = (-7.7597455 -8.964736 -30.473341) to (7.7597455 8.964736 30.473341) with tilt (-0.032464998 0.7202132 -1.3054424) triclinic box = (-7.7597455 -8.964736 -30.473341) to (7.7597455 8.964736 30.473341) with tilt (-0.032464998 0.72039312 -1.3054424) triclinic box = (-7.7597455 -8.964736 -30.473341) to (7.7597455 8.964736 30.473341) with tilt (-0.032464998 0.72039312 -1.3057685) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182046 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028456207 estimated relative force accuracy = 8.5695022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.062183734 -7.0790147 -9969.3993 -10667.186 -21851.879 147.80219 -3878.443 5387.7576 -163.24596 -9839.0321 -10527.694 -21566.128 145.86942 -3827.7256 5317.3034 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783522 ave 783522 max 783522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783522 Ave neighs/atom = 518.20238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7616835 -8.964736 -30.473341) to (7.7616835 8.964736 30.473341) with tilt (-0.032464998 0.72039312 -1.3057685) triclinic box = (-7.7616835 -8.9669749 -30.473341) to (7.7616835 8.9669749 30.473341) with tilt (-0.032464998 0.72039312 -1.3057685) triclinic box = (-7.7616835 -8.9669749 -30.480952) to (7.7616835 8.9669749 30.480952) with tilt (-0.032464998 0.72039312 -1.3057685) triclinic box = (-7.7616835 -8.9669749 -30.480952) to (7.7616835 8.9669749 30.480952) with tilt (-0.032473106 0.72039312 -1.3057685) triclinic box = (-7.7616835 -8.9669749 -30.480952) to (7.7616835 8.9669749 30.480952) with tilt (-0.032473106 0.72057304 -1.3057685) triclinic box = (-7.7616835 -8.9669749 -30.480952) to (7.7616835 8.9669749 30.480952) with tilt (-0.032473106 0.72057304 -1.3060946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180768 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028475896 estimated relative force accuracy = 8.5754316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.077661309 -7.0789353 -11809.828 -12543.282 -23548.319 110.2045 -3843.4968 5444.7175 -163.24413 -11655.394 -12379.257 -23240.384 108.76339 -3793.2364 5373.5184 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782724 ave 782724 max 782724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782724 Ave neighs/atom = 517.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7636215 -8.9669749 -30.480952) to (7.7636215 8.9669749 30.480952) with tilt (-0.032473106 0.72057304 -1.3060946) triclinic box = (-7.7636215 -8.9692139 -30.480952) to (7.7636215 8.9692139 30.480952) with tilt (-0.032473106 0.72057304 -1.3060946) triclinic box = (-7.7636215 -8.9692139 -30.488563) to (7.7636215 8.9692139 30.488563) with tilt (-0.032473106 0.72057304 -1.3060946) triclinic box = (-7.7636215 -8.9692139 -30.488563) to (7.7636215 8.9692139 30.488563) with tilt (-0.032481215 0.72057304 -1.3060946) triclinic box = (-7.7636215 -8.9692139 -30.488563) to (7.7636215 8.9692139 30.488563) with tilt (-0.032481215 0.72075296 -1.3060946) triclinic box = (-7.7636215 -8.9692139 -30.488563) to (7.7636215 8.9692139 30.488563) with tilt (-0.032481215 0.72075296 -1.3064207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29179489 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028495596 estimated relative force accuracy = 8.5813642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.093140283 -7.0788461 -13648.125 -14417.156 -25242.851 72.803929 -3808.5526 5501.6816 -163.24207 -13469.652 -14228.626 -24912.757 71.851892 -3758.7492 5429.7376 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782112 ave 782112 max 782112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782112 Ave neighs/atom = 517.26984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7655595 -8.9692139 -30.488563) to (7.7655595 8.9692139 30.488563) with tilt (-0.032481215 0.72075296 -1.3064207) triclinic box = (-7.7655595 -8.9714528 -30.488563) to (7.7655595 8.9714528 30.488563) with tilt (-0.032481215 0.72075296 -1.3064207) triclinic box = (-7.7655595 -8.9714528 -30.496173) to (7.7655595 8.9714528 30.496173) with tilt (-0.032481215 0.72075296 -1.3064207) triclinic box = (-7.7655595 -8.9714528 -30.496173) to (7.7655595 8.9714528 30.496173) with tilt (-0.032489323 0.72075296 -1.3064207) triclinic box = (-7.7655595 -8.9714528 -30.496173) to (7.7655595 8.9714528 30.496173) with tilt (-0.032489323 0.72093287 -1.3064207) triclinic box = (-7.7655595 -8.9714528 -30.496173) to (7.7655595 8.9714528 30.496173) with tilt (-0.032489323 0.72093287 -1.3067468) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178211 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028515307 estimated relative force accuracy = 8.5873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.10862056 -7.0787475 -15484.556 -16289.319 -26935.564 35.303762 -3773.7749 5558.5201 -163.2398 -15282.069 -16076.308 -26583.334 34.842104 -3724.4263 5485.8328 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781458 ave 781458 max 781458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781458 Ave neighs/atom = 516.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7674975 -8.9714528 -30.496173) to (7.7674975 8.9714528 30.496173) with tilt (-0.032489323 0.72093287 -1.3067468) triclinic box = (-7.7674975 -8.9736918 -30.496173) to (7.7674975 8.9736918 30.496173) with tilt (-0.032489323 0.72093287 -1.3067468) triclinic box = (-7.7674975 -8.9736918 -30.503784) to (7.7674975 8.9736918 30.503784) with tilt (-0.032489323 0.72093287 -1.3067468) triclinic box = (-7.7674975 -8.9736918 -30.503784) to (7.7674975 8.9736918 30.503784) with tilt (-0.032497431 0.72093287 -1.3067468) triclinic box = (-7.7674975 -8.9736918 -30.503784) to (7.7674975 8.9736918 30.503784) with tilt (-0.032497431 0.72111279 -1.3067468) triclinic box = (-7.7674975 -8.9736918 -30.503784) to (7.7674975 8.9736918 30.503784) with tilt (-0.032497431 0.72111279 -1.3070729) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176933 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028535029 estimated relative force accuracy = 8.5932391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.12410173 -7.0786396 -17319.064 -18159.531 -28626.448 -2.1656158 -3738.9863 5615.3498 -163.23731 -17092.587 -17922.064 -28252.108 -2.1372966 -3690.0926 5541.9193 Loop time of 7.82e-07 on 1 procs for 0 steps with 1512 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781056 ave 781056 max 781056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781056 Ave neighs/atom = 516.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7694354 -8.9736918 -30.503784) to (7.7694354 8.9736918 30.503784) with tilt (-0.032497431 0.72111279 -1.3070729) triclinic box = (-7.7694354 -8.9759307 -30.503784) to (7.7694354 8.9759307 30.503784) with tilt (-0.032497431 0.72111279 -1.3070729) triclinic box = (-7.7694354 -8.9759307 -30.511395) to (7.7694354 8.9759307 30.511395) with tilt (-0.032497431 0.72111279 -1.3070729) triclinic box = (-7.7694354 -8.9759307 -30.511395) to (7.7694354 8.9759307 30.511395) with tilt (-0.032505539 0.72111279 -1.3070729) triclinic box = (-7.7694354 -8.9759307 -30.511395) to (7.7694354 8.9759307 30.511395) with tilt (-0.032505539 0.72129271 -1.3070729) triclinic box = (-7.7694354 -8.9759307 -30.511395) to (7.7694354 8.9759307 30.511395) with tilt (-0.032505539 0.72129271 -1.3073991) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175655 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028554761 estimated relative force accuracy = 8.5991814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.13958345 -7.0785217 -19151.534 -20027.698 -30315.481 -39.551949 -3704.3321 5672.0368 -163.23459 -18901.094 -19765.801 -29919.054 -39.034739 -3655.8915 5597.8651 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780660 ave 780660 max 780660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780660 Ave neighs/atom = 516.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7713734 -8.9759307 -30.511395) to (7.7713734 8.9759307 30.511395) with tilt (-0.032505539 0.72129271 -1.3073991) triclinic box = (-7.7713734 -8.9781697 -30.511395) to (7.7713734 8.9781697 30.511395) with tilt (-0.032505539 0.72129271 -1.3073991) triclinic box = (-7.7713734 -8.9781697 -30.519006) to (7.7713734 8.9781697 30.519006) with tilt (-0.032505539 0.72129271 -1.3073991) triclinic box = (-7.7713734 -8.9781697 -30.519006) to (7.7713734 8.9781697 30.519006) with tilt (-0.032513647 0.72129271 -1.3073991) triclinic box = (-7.7713734 -8.9781697 -30.519006) to (7.7713734 8.9781697 30.519006) with tilt (-0.032513647 0.72147263 -1.3073991) triclinic box = (-7.7713734 -8.9781697 -30.519006) to (7.7713734 8.9781697 30.519006) with tilt (-0.032513647 0.72147263 -1.3077252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174378 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028574504 estimated relative force accuracy = 8.605127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.15506821 -7.0783948 -20982.255 -21894.017 -32002.679 -77.002104 -3669.7262 5728.8487 -163.23166 -20707.876 -21607.715 -31584.189 -75.995168 -3621.7381 5653.934 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780336 ave 780336 max 780336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780336 Ave neighs/atom = 516.09524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7733114 -8.9781697 -30.519006) to (7.7733114 8.9781697 30.519006) with tilt (-0.032513647 0.72147263 -1.3077252) triclinic box = (-7.7733114 -8.9804086 -30.519006) to (7.7733114 8.9804086 30.519006) with tilt (-0.032513647 0.72147263 -1.3077252) triclinic box = (-7.7733114 -8.9804086 -30.526616) to (7.7733114 8.9804086 30.526616) with tilt (-0.032513647 0.72147263 -1.3077252) triclinic box = (-7.7733114 -8.9804086 -30.526616) to (7.7733114 8.9804086 30.526616) with tilt (-0.032521755 0.72147263 -1.3077252) triclinic box = (-7.7733114 -8.9804086 -30.526616) to (7.7733114 8.9804086 30.526616) with tilt (-0.032521755 0.72165255 -1.3077252) triclinic box = (-7.7733114 -8.9804086 -30.526616) to (7.7733114 8.9804086 30.526616) with tilt (-0.032521755 0.72165255 -1.3080513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291731 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028594258 estimated relative force accuracy = 8.6110757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.17055451 -7.0782583 -22810.923 -23758.436 -33688.132 -114.40518 -3635.1807 5785.6371 -163.22852 -22512.63 -23447.753 -33247.602 -112.90913 -3587.6444 5709.9799 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779904 ave 779904 max 779904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779904 Ave neighs/atom = 515.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7752494 -8.9804086 -30.526616) to (7.7752494 8.9804086 30.526616) with tilt (-0.032521755 0.72165255 -1.3080513) triclinic box = (-7.7752494 -8.9826476 -30.526616) to (7.7752494 8.9826476 30.526616) with tilt (-0.032521755 0.72165255 -1.3080513) triclinic box = (-7.7752494 -8.9826476 -30.534227) to (7.7752494 8.9826476 30.534227) with tilt (-0.032521755 0.72165255 -1.3080513) triclinic box = (-7.7752494 -8.9826476 -30.534227) to (7.7752494 8.9826476 30.534227) with tilt (-0.032529863 0.72165255 -1.3080513) triclinic box = (-7.7752494 -8.9826476 -30.534227) to (7.7752494 8.9826476 30.534227) with tilt (-0.032529863 0.72183247 -1.3080513) triclinic box = (-7.7752494 -8.9826476 -30.534227) to (7.7752494 8.9826476 30.534227) with tilt (-0.032529863 0.72183247 -1.3083774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171823 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028614022 estimated relative force accuracy = 8.6170278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.1860418 -7.0781122 -24637.584 -25620.851 -35371.687 -151.73912 -3600.5928 5842.3102 -163.22515 -24315.405 -25285.814 -34909.141 -149.75486 -3553.5089 5765.9118 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779292 ave 779292 max 779292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779292 Ave neighs/atom = 515.40476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7771874 -8.9826476 -30.534227) to (7.7771874 8.9826476 30.534227) with tilt (-0.032529863 0.72183247 -1.3083774) triclinic box = (-7.7771874 -8.9848865 -30.534227) to (7.7771874 8.9848865 30.534227) with tilt (-0.032529863 0.72183247 -1.3083774) triclinic box = (-7.7771874 -8.9848865 -30.541838) to (7.7771874 8.9848865 30.541838) with tilt (-0.032529863 0.72183247 -1.3083774) triclinic box = (-7.7771874 -8.9848865 -30.541838) to (7.7771874 8.9848865 30.541838) with tilt (-0.032537972 0.72183247 -1.3083774) triclinic box = (-7.7771874 -8.9848865 -30.541838) to (7.7771874 8.9848865 30.541838) with tilt (-0.032537972 0.72201238 -1.3083774) triclinic box = (-7.7771874 -8.9848865 -30.541838) to (7.7771874 8.9848865 30.541838) with tilt (-0.032537972 0.72201238 -1.3087035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170546 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028633797 estimated relative force accuracy = 8.622983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.20153148 -7.0779569 -26462.517 -27481.525 -37053.488 -189.06485 -3566.1584 5898.8356 -163.22156 -26116.474 -27122.156 -36568.95 -186.5925 -3519.5247 5821.6981 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14213 ave 14213 max 14213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778758 ave 778758 max 778758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778758 Ave neighs/atom = 515.05159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7791254 -8.9848865 -30.541838) to (7.7791254 8.9848865 30.541838) with tilt (-0.032537972 0.72201238 -1.3087035) triclinic box = (-7.7791254 -8.9871254 -30.541838) to (7.7791254 8.9871254 30.541838) with tilt (-0.032537972 0.72201238 -1.3087035) triclinic box = (-7.7791254 -8.9871254 -30.549449) to (7.7791254 8.9871254 30.549449) with tilt (-0.032537972 0.72201238 -1.3087035) triclinic box = (-7.7791254 -8.9871254 -30.549449) to (7.7791254 8.9871254 30.549449) with tilt (-0.03254608 0.72201238 -1.3087035) triclinic box = (-7.7791254 -8.9871254 -30.549449) to (7.7791254 8.9871254 30.549449) with tilt (-0.03254608 0.7221923 -1.3087035) triclinic box = (-7.7791254 -8.9871254 -30.549449) to (7.7791254 8.9871254 30.549449) with tilt (-0.03254608 0.7221923 -1.3090296) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169269 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028653583 estimated relative force accuracy = 8.6289415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.21702269 -7.077792 -28285.456 -29340.273 -38733.468 -226.3692 -3531.7481 5955.3712 -163.21776 -27915.575 -28956.598 -38226.961 -223.40903 -3485.5644 5877.4944 Loop time of 7.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14205 ave 14205 max 14205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778206 ave 778206 max 778206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778206 Ave neighs/atom = 514.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7810634 -8.9871254 -30.549449) to (7.7810634 8.9871254 30.549449) with tilt (-0.03254608 0.7221923 -1.3090296) triclinic box = (-7.7810634 -8.9893644 -30.549449) to (7.7810634 8.9893644 30.549449) with tilt (-0.03254608 0.7221923 -1.3090296) triclinic box = (-7.7810634 -8.9893644 -30.557059) to (7.7810634 8.9893644 30.557059) with tilt (-0.03254608 0.7221923 -1.3090296) triclinic box = (-7.7810634 -8.9893644 -30.557059) to (7.7810634 8.9893644 30.557059) with tilt (-0.032554188 0.7221923 -1.3090296) triclinic box = (-7.7810634 -8.9893644 -30.557059) to (7.7810634 8.9893644 30.557059) with tilt (-0.032554188 0.72237222 -1.3090296) triclinic box = (-7.7810634 -8.9893644 -30.557059) to (7.7810634 8.9893644 30.557059) with tilt (-0.032554188 0.72237222 -1.3093558) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167992 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002867338 estimated relative force accuracy = 8.6349032e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.23251525 -7.0776175 -30106.514 -31197.125 -40411.589 -263.67073 -3497.3569 6011.8367 -163.21374 -29712.82 -30789.168 -39883.138 -260.22278 -3451.6229 5933.2216 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777834 ave 777834 max 777834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777834 Ave neighs/atom = 514.44048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7830014 -8.9893644 -30.557059) to (7.7830014 8.9893644 30.557059) with tilt (-0.032554188 0.72237222 -1.3093558) triclinic box = (-7.7830014 -8.9916033 -30.557059) to (7.7830014 8.9916033 30.557059) with tilt (-0.032554188 0.72237222 -1.3093558) triclinic box = (-7.7830014 -8.9916033 -30.56467) to (7.7830014 8.9916033 30.56467) with tilt (-0.032554188 0.72237222 -1.3093558) triclinic box = (-7.7830014 -8.9916033 -30.56467) to (7.7830014 8.9916033 30.56467) with tilt (-0.032562296 0.72237222 -1.3093558) triclinic box = (-7.7830014 -8.9916033 -30.56467) to (7.7830014 8.9916033 30.56467) with tilt (-0.032562296 0.72255214 -1.3093558) triclinic box = (-7.7830014 -8.9916033 -30.56467) to (7.7830014 8.9916033 30.56467) with tilt (-0.032562296 0.72255214 -1.3096819) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166716 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028693188 estimated relative force accuracy = 8.6408682e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.24800999 -7.0774332 -31925.51 -33051.873 -42087.905 -300.8225 -3463.0462 6068.2394 -163.20949 -31508.029 -32619.663 -41537.533 -296.88873 -3417.7608 5988.8866 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777180 ave 777180 max 777180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777180 Ave neighs/atom = 514.00794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7849394 -8.9916033 -30.56467) to (7.7849394 8.9916033 30.56467) with tilt (-0.032562296 0.72255214 -1.3096819) triclinic box = (-7.7849394 -8.9938423 -30.56467) to (7.7849394 8.9938423 30.56467) with tilt (-0.032562296 0.72255214 -1.3096819) triclinic box = (-7.7849394 -8.9938423 -30.572281) to (7.7849394 8.9938423 30.572281) with tilt (-0.032562296 0.72255214 -1.3096819) triclinic box = (-7.7849394 -8.9938423 -30.572281) to (7.7849394 8.9938423 30.572281) with tilt (-0.032570404 0.72255214 -1.3096819) triclinic box = (-7.7849394 -8.9938423 -30.572281) to (7.7849394 8.9938423 30.572281) with tilt (-0.032570404 0.72273206 -1.3096819) triclinic box = (-7.7849394 -8.9938423 -30.572281) to (7.7849394 8.9938423 30.572281) with tilt (-0.032570404 0.72273206 -1.310008) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29165439 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028713006 estimated relative force accuracy = 8.6468364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.26350566 -7.0772395 -33742.671 -34904.605 -43762.358 -338.00471 -3428.7592 6124.6227 -163.20502 -33301.427 -34448.167 -43190.09 -333.58471 -3383.9223 6044.5327 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776592 ave 776592 max 776592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776592 Ave neighs/atom = 513.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7868774 -8.9938423 -30.572281) to (7.7868774 8.9938423 30.572281) with tilt (-0.032570404 0.72273206 -1.310008) triclinic box = (-7.7868774 -8.9960812 -30.572281) to (7.7868774 8.9960812 30.572281) with tilt (-0.032570404 0.72273206 -1.310008) triclinic box = (-7.7868774 -8.9960812 -30.579891) to (7.7868774 8.9960812 30.579891) with tilt (-0.032570404 0.72273206 -1.310008) triclinic box = (-7.7868774 -8.9960812 -30.579891) to (7.7868774 8.9960812 30.579891) with tilt (-0.032578512 0.72273206 -1.310008) triclinic box = (-7.7868774 -8.9960812 -30.579891) to (7.7868774 8.9960812 30.579891) with tilt (-0.032578512 0.72291198 -1.310008) triclinic box = (-7.7868774 -8.9960812 -30.579891) to (7.7868774 8.9960812 30.579891) with tilt (-0.032578512 0.72291198 -1.3103341) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164163 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028732835 estimated relative force accuracy = 8.6528078e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.2790028 -7.0770361 -35557.72 -36755.587 -45434.956 -375.17348 -3394.6636 6180.9665 -163.20033 -35092.741 -36274.944 -44840.816 -370.26743 -3350.2725 6100.1397 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775878 ave 775878 max 775878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775878 Ave neighs/atom = 513.14683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7888154 -8.9960812 -30.579891) to (7.7888154 8.9960812 30.579891) with tilt (-0.032578512 0.72291198 -1.3103341) triclinic box = (-7.7888154 -8.9983202 -30.579891) to (7.7888154 8.9983202 30.579891) with tilt (-0.032578512 0.72291198 -1.3103341) triclinic box = (-7.7888154 -8.9983202 -30.587502) to (7.7888154 8.9983202 30.587502) with tilt (-0.032578512 0.72291198 -1.3103341) triclinic box = (-7.7888154 -8.9983202 -30.587502) to (7.7888154 8.9983202 30.587502) with tilt (-0.03258662 0.72291198 -1.3103341) triclinic box = (-7.7888154 -8.9983202 -30.587502) to (7.7888154 8.9983202 30.587502) with tilt (-0.03258662 0.72309189 -1.3103341) triclinic box = (-7.7888154 -8.9983202 -30.587502) to (7.7888154 8.9983202 30.587502) with tilt (-0.03258662 0.72309189 -1.3106602) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29162887 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028752674 estimated relative force accuracy = 8.6587825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.29450196 -7.0768232 -37370.974 -38604.5 -47105.822 -412.31988 -3360.6 6237.278 -163.19542 -36882.284 -38099.679 -46489.832 -406.92808 -3316.6543 6155.7147 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 775008 ave 775008 max 775008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 775008 Ave neighs/atom = 512.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7907534 -8.9983202 -30.587502) to (7.7907534 8.9983202 30.587502) with tilt (-0.03258662 0.72309189 -1.3106602) triclinic box = (-7.7907534 -9.0005591 -30.587502) to (7.7907534 9.0005591 30.587502) with tilt (-0.03258662 0.72309189 -1.3106602) triclinic box = (-7.7907534 -9.0005591 -30.595113) to (7.7907534 9.0005591 30.595113) with tilt (-0.03258662 0.72309189 -1.3106602) triclinic box = (-7.7907534 -9.0005591 -30.595113) to (7.7907534 9.0005591 30.595113) with tilt (-0.032594729 0.72309189 -1.3106602) triclinic box = (-7.7907534 -9.0005591 -30.595113) to (7.7907534 9.0005591 30.595113) with tilt (-0.032594729 0.72327181 -1.3106602) triclinic box = (-7.7907534 -9.0005591 -30.595113) to (7.7907534 9.0005591 30.595113) with tilt (-0.032594729 0.72327181 -1.3109863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29161611 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028772525 estimated relative force accuracy = 8.6647604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18223 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0.310002 -7.0766009 -39182.283 -40451.595 -48774.787 -449.41428 -3326.5513 6293.5459 -163.19029 -38669.907 -39922.62 -48136.972 -443.53741 -3283.0509 6211.2469 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 774300 ave 774300 max 774300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774300 Ave neighs/atom = 512.10317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 335.56120721340323598 found at scale 0.99899999999999999911 at step number -4 Changing box ... triclinic box = (-7.7442415 -9.0005591 -30.595113) to (7.7442415 9.0005591 30.595113) with tilt (-0.032594729 0.72327181 -1.3109863) triclinic box = (-7.7442415 -8.9468244 -30.595113) to (7.7442415 8.9468244 30.595113) with tilt (-0.032594729 0.72327181 -1.3109863) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032594729 0.72327181 -1.3109863) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.72327181 -1.3109863) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.71895377 -1.3109863) triclinic box = (-7.7442415 -8.9468244 -30.412455) to (7.7442415 8.9468244 30.412455) with tilt (-0.032400133 0.71895377 -1.3031595) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192281 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028299079 estimated relative force accuracy = 8.5221837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 18223 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18223 0 -7.0793103 4822.6789 4411.2643 -8213.9211 450.42603 -4159.3917 4930.1933 -163.25278 4759.614 4353.5794 -8106.5098 444.53593 -4105.0005 4865.7225 18296 0 -7.0794407 19.280531 24.998827 17.021521 -2.5660714 -503.31111 259.48534 -163.25578 19.028405 24.671924 16.798935 -2.5325156 -496.72944 256.09211 Loop time of 3.02804 on 1 procs for 73 steps with 1512 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 = -163.252776065524 -163.255781444522 -163.255781444522 Force two-norm initial, final = 2585.6538 37.283714 Force max component initial, final = 1992.9991 31.155124 Final line search alpha, max atom move = 1.2538066e-08 3.90625e-07 Iterations, force evaluations = 73 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.459 | 1.459 | 1.459 | 0.0 | 48.18 Bond | 0.092155 | 0.092155 | 0.092155 | 0.0 | 3.04 Kspace | 0.56885 | 0.56885 | 0.56885 | 0.0 | 18.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040234 | 0.0040234 | 0.0040234 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00055173 | 0.00055173 | 0.00055173 | 0.0 | 0.02 Other | | 0.9034 | | | 29.84 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787968 ave 787968 max 787968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787968 Ave neighs/atom = 521.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190411 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343349 estimated relative force accuracy = 8.5355155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 18296 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18296 0.1474929 -7.0794407 19.25186 24.911867 16.870796 -2.5682174 -503.36386 259.41682 -163.25578 19.000108 24.586101 16.650181 -2.5346335 -496.7815 256.0245 18598 0.00030805549 -7.0796133 -1495.2201 -2200.3687 -13215.287 254.50494 -3769.8176 4846.4601 -163.25976 -1475.6676 -2171.595 -13042.474 251.17685 -3720.5207 4783.0843 Loop time of 7.19313 on 1 procs for 302 steps with 1512 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 = -163.255781404112 -163.259761527864 -163.259761666827 Force two-norm initial, final = 74.86595 0.23052299 Force max component initial, final = 3.4012671 0.0071039285 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 302 304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9719 | 4.9719 | 4.9719 | 0.0 | 69.12 Bond | 0.28105 | 0.28105 | 0.28105 | 0.0 | 3.91 Kspace | 1.9172 | 1.9172 | 1.9172 | 0.0 | 26.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013774 | 0.013774 | 0.013774 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009247 | | | 0.13 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788118 ave 788118 max 788118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788118 Ave neighs/atom = 521.24206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-7.7122053 -8.9549792 -30.358685) to (7.7122053 8.9549792 30.358685) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7122053 -8.9102043 -30.358685) to (7.7122053 8.9102043 30.358685) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7122053 -8.9102043 -30.206891) to (7.7122053 8.9102043 30.206891) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7122053 -8.9102043 -30.206891) to (7.7122053 8.9102043 30.206891) with tilt (-0.032780992 0.63750574 -1.2006165) triclinic box = (-7.7122053 -8.9102043 -30.206891) to (7.7122053 8.9102043 30.206891) with tilt (-0.032780992 0.63431821 -1.2006165) triclinic box = (-7.7122053 -8.9102043 -30.206891) to (7.7122053 8.9102043 30.206891) with tilt (-0.032780992 0.63431821 -1.1946134) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216024 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027953288 estimated relative force accuracy = 8.4180498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.30939684 -7.0783092 36030.384 36046.111 21393.752 1012.6644 -4473.4031 3678.6223 -163.22969 35559.224 35574.746 21113.992 999.42208 -4414.9056 3630.518 Loop time of 7.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798918 ave 798918 max 798918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798918 Ave neighs/atom = 528.38492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7141431 -8.9102043 -30.206891) to (7.7141431 8.9102043 30.206891) with tilt (-0.032780992 0.63431821 -1.1946134) triclinic box = (-7.7141431 -8.912443 -30.206891) to (7.7141431 8.912443 30.206891) with tilt (-0.032780992 0.63431821 -1.1946134) triclinic box = (-7.7141431 -8.912443 -30.214481) to (7.7141431 8.912443 30.214481) with tilt (-0.032780992 0.63431821 -1.1946134) triclinic box = (-7.7141431 -8.912443 -30.214481) to (7.7141431 8.912443 30.214481) with tilt (-0.032789229 0.63431821 -1.1946134) triclinic box = (-7.7141431 -8.912443 -30.214481) to (7.7141431 8.912443 30.214481) with tilt (-0.032789229 0.63447758 -1.1946134) triclinic box = (-7.7141431 -8.912443 -30.214481) to (7.7141431 8.912443 30.214481) with tilt (-0.032789229 0.63447758 -1.1949136) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214742 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002797269 estimated relative force accuracy = 8.4238924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.29395314 -7.0784648 34134.754 34114.586 19645.34 974.45711 -4437.7005 3737.5124 -163.23328 33688.383 33668.478 19388.444 961.71439 -4379.6699 3688.6379 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14416 ave 14416 max 14416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798360 ave 798360 max 798360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798360 Ave neighs/atom = 528.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7160808 -8.912443 -30.214481) to (7.7160808 8.912443 30.214481) with tilt (-0.032789229 0.63447758 -1.1949136) triclinic box = (-7.7160808 -8.9146818 -30.214481) to (7.7160808 8.9146818 30.214481) with tilt (-0.032789229 0.63447758 -1.1949136) triclinic box = (-7.7160808 -8.9146818 -30.222071) to (7.7160808 8.9146818 30.222071) with tilt (-0.032789229 0.63447758 -1.1949136) triclinic box = (-7.7160808 -8.9146818 -30.222071) to (7.7160808 8.9146818 30.222071) with tilt (-0.032797465 0.63447758 -1.1949136) triclinic box = (-7.7160808 -8.9146818 -30.222071) to (7.7160808 8.9146818 30.222071) with tilt (-0.032797465 0.63463696 -1.1949136) triclinic box = (-7.7160808 -8.9146818 -30.222071) to (7.7160808 8.9146818 30.222071) with tilt (-0.032797465 0.63463696 -1.1952137) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921346 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027992101 estimated relative force accuracy = 8.4297382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.27850793 -7.0786108 32241.365 32185.21 17898.869 936.38755 -4401.9464 3796.4414 -163.23664 31819.753 31764.332 17664.81 924.14266 -4344.3833 3746.7964 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14371 ave 14371 max 14371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797658 ave 797658 max 797658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797658 Ave neighs/atom = 527.55159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7180186 -8.9146818 -30.222071) to (7.7180186 8.9146818 30.222071) with tilt (-0.032797465 0.63463696 -1.1952137) triclinic box = (-7.7180186 -8.9169205 -30.222071) to (7.7180186 8.9169205 30.222071) with tilt (-0.032797465 0.63463696 -1.1952137) triclinic box = (-7.7180186 -8.9169205 -30.22966) to (7.7180186 8.9169205 30.22966) with tilt (-0.032797465 0.63463696 -1.1952137) triclinic box = (-7.7180186 -8.9169205 -30.22966) to (7.7180186 8.9169205 30.22966) with tilt (-0.032805701 0.63463696 -1.1952137) triclinic box = (-7.7180186 -8.9169205 -30.22966) to (7.7180186 8.9169205 30.22966) with tilt (-0.032805701 0.63479634 -1.1952137) triclinic box = (-7.7180186 -8.9169205 -30.22966) to (7.7180186 8.9169205 30.22966) with tilt (-0.032805701 0.63479634 -1.1955139) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212178 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028011524 estimated relative force accuracy = 8.4355873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.26306101 -7.0787472 30349.843 30257.711 16154.188 898.21592 -4366.2828 3855.1888 -163.23979 29952.966 29862.039 15942.944 886.47019 -4309.1861 3804.7756 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797130 ave 797130 max 797130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797130 Ave neighs/atom = 527.20238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7199563 -8.9169205 -30.22966) to (7.7199563 8.9169205 30.22966) with tilt (-0.032805701 0.63479634 -1.1955139) triclinic box = (-7.7199563 -8.9191593 -30.22966) to (7.7199563 8.9191593 30.22966) with tilt (-0.032805701 0.63479634 -1.1955139) triclinic box = (-7.7199563 -8.9191593 -30.23725) to (7.7199563 8.9191593 30.23725) with tilt (-0.032805701 0.63479634 -1.1955139) triclinic box = (-7.7199563 -8.9191593 -30.23725) to (7.7199563 8.9191593 30.23725) with tilt (-0.032813938 0.63479634 -1.1955139) triclinic box = (-7.7199563 -8.9191593 -30.23725) to (7.7199563 8.9191593 30.23725) with tilt (-0.032813938 0.63495571 -1.1955139) triclinic box = (-7.7199563 -8.9191593 -30.23725) to (7.7199563 8.9191593 30.23725) with tilt (-0.032813938 0.63495571 -1.1958141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210896 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028030957 estimated relative force accuracy = 8.4414396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.2476122 -7.0788743 28460.402 28332.331 14411.474 860.13672 -4330.6601 3913.9349 -163.24272 28088.233 27961.836 14223.019 848.88894 -4274.0293 3862.7535 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14351 ave 14351 max 14351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796416 ave 796416 max 796416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796416 Ave neighs/atom = 526.73016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.721894 -8.9191593 -30.23725) to (7.721894 8.9191593 30.23725) with tilt (-0.032813938 0.63495571 -1.1958141) triclinic box = (-7.721894 -8.921398 -30.23725) to (7.721894 8.921398 30.23725) with tilt (-0.032813938 0.63495571 -1.1958141) triclinic box = (-7.721894 -8.921398 -30.24484) to (7.721894 8.921398 30.24484) with tilt (-0.032813938 0.63495571 -1.1958141) triclinic box = (-7.721894 -8.921398 -30.24484) to (7.721894 8.921398 30.24484) with tilt (-0.032822174 0.63495571 -1.1958141) triclinic box = (-7.721894 -8.921398 -30.24484) to (7.721894 8.921398 30.24484) with tilt (-0.032822174 0.63511509 -1.1958141) triclinic box = (-7.721894 -8.921398 -30.24484) to (7.721894 8.921398 30.24484) with tilt (-0.032822174 0.63511509 -1.1961142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209614 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028050401 estimated relative force accuracy = 8.4472951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.23216209 -7.0789921 26572.929 26408.989 12670.559 822.09244 -4295.1276 3972.6291 -163.24544 26225.442 26063.646 12504.869 811.34215 -4238.9614 3920.6801 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14306 ave 14306 max 14306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795942 ave 795942 max 795942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795942 Ave neighs/atom = 526.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7238318 -8.921398 -30.24484) to (7.7238318 8.921398 30.24484) with tilt (-0.032822174 0.63511509 -1.1961142) triclinic box = (-7.7238318 -8.9236368 -30.24484) to (7.7238318 8.9236368 30.24484) with tilt (-0.032822174 0.63511509 -1.1961142) triclinic box = (-7.7238318 -8.9236368 -30.25243) to (7.7238318 8.9236368 30.25243) with tilt (-0.032822174 0.63511509 -1.1961142) triclinic box = (-7.7238318 -8.9236368 -30.25243) to (7.7238318 8.9236368 30.25243) with tilt (-0.032830411 0.63511509 -1.1961142) triclinic box = (-7.7238318 -8.9236368 -30.25243) to (7.7238318 8.9236368 30.25243) with tilt (-0.032830411 0.63527447 -1.1961142) triclinic box = (-7.7238318 -8.9236368 -30.25243) to (7.7238318 8.9236368 30.25243) with tilt (-0.032830411 0.63527447 -1.1964144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208333 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028069856 estimated relative force accuracy = 8.4531538e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.21671188 -7.0791 24687.683 24487.623 10931.55 784.01565 -4259.7239 4031.2115 -163.24793 24364.849 24167.405 10788.601 773.76328 -4204.0206 3978.4965 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795540 ave 795540 max 795540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795540 Ave neighs/atom = 526.15079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7257695 -8.9236368 -30.25243) to (7.7257695 8.9236368 30.25243) with tilt (-0.032830411 0.63527447 -1.1964144) triclinic box = (-7.7257695 -8.9258755 -30.25243) to (7.7257695 8.9258755 30.25243) with tilt (-0.032830411 0.63527447 -1.1964144) triclinic box = (-7.7257695 -8.9258755 -30.260019) to (7.7257695 8.9258755 30.260019) with tilt (-0.032830411 0.63527447 -1.1964144) triclinic box = (-7.7257695 -8.9258755 -30.260019) to (7.7257695 8.9258755 30.260019) with tilt (-0.032838647 0.63527447 -1.1964144) triclinic box = (-7.7257695 -8.9258755 -30.260019) to (7.7257695 8.9258755 30.260019) with tilt (-0.032838647 0.63543384 -1.1964144) triclinic box = (-7.7257695 -8.9258755 -30.260019) to (7.7257695 8.9258755 30.260019) with tilt (-0.032838647 0.63543384 -1.1967145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207052 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028089322 estimated relative force accuracy = 8.4590158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.2012584 -7.0791988 22804.269 22568.23 9194.3746 746.03231 -4224.3577 4089.744 -163.2502 22506.064 22273.111 9074.1422 736.27665 -4169.1169 4036.2635 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794904 ave 794904 max 794904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794904 Ave neighs/atom = 525.73016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7277073 -8.9258755 -30.260019) to (7.7277073 8.9258755 30.260019) with tilt (-0.032838647 0.63543384 -1.1967145) triclinic box = (-7.7277073 -8.9281143 -30.260019) to (7.7277073 8.9281143 30.260019) with tilt (-0.032838647 0.63543384 -1.1967145) triclinic box = (-7.7277073 -8.9281143 -30.267609) to (7.7277073 8.9281143 30.267609) with tilt (-0.032838647 0.63543384 -1.1967145) triclinic box = (-7.7277073 -8.9281143 -30.267609) to (7.7277073 8.9281143 30.267609) with tilt (-0.032846884 0.63543384 -1.1967145) triclinic box = (-7.7277073 -8.9281143 -30.267609) to (7.7277073 8.9281143 30.267609) with tilt (-0.032846884 0.63559322 -1.1967145) triclinic box = (-7.7277073 -8.9281143 -30.267609) to (7.7277073 8.9281143 30.267609) with tilt (-0.032846884 0.63559322 -1.1970147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205771 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028108798 estimated relative force accuracy = 8.464881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.18580243 -7.079288 20922.948 20650.824 7459.1633 708.09031 -4189.0181 4148.3084 -163.25226 20649.345 20380.779 7361.6218 698.8308 -4134.2394 4094.0621 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794292 ave 794292 max 794292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794292 Ave neighs/atom = 525.3254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.729645 -8.9281143 -30.267609) to (7.729645 8.9281143 30.267609) with tilt (-0.032846884 0.63559322 -1.1970147) triclinic box = (-7.729645 -8.930353 -30.267609) to (7.729645 8.930353 30.267609) with tilt (-0.032846884 0.63559322 -1.1970147) triclinic box = (-7.729645 -8.930353 -30.275199) to (7.729645 8.930353 30.275199) with tilt (-0.032846884 0.63559322 -1.1970147) triclinic box = (-7.729645 -8.930353 -30.275199) to (7.729645 8.930353 30.275199) with tilt (-0.03285512 0.63559322 -1.1970147) triclinic box = (-7.729645 -8.930353 -30.275199) to (7.729645 8.930353 30.275199) with tilt (-0.03285512 0.63575259 -1.1970147) triclinic box = (-7.729645 -8.930353 -30.275199) to (7.729645 8.930353 30.275199) with tilt (-0.03285512 0.63575259 -1.1973148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920449 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028128285 estimated relative force accuracy = 8.4707495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.17034563 -7.0793676 19043.657 18735.493 5725.8694 670.20941 -4153.8 4206.7858 -163.2541 18794.628 18490.494 5650.9937 661.44526 -4099.4818 4151.7748 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793638 ave 793638 max 793638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793638 Ave neighs/atom = 524.89286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7315827 -8.930353 -30.275199) to (7.7315827 8.930353 30.275199) with tilt (-0.03285512 0.63575259 -1.1973148) triclinic box = (-7.7315827 -8.9325917 -30.275199) to (7.7315827 8.9325917 30.275199) with tilt (-0.03285512 0.63575259 -1.1973148) triclinic box = (-7.7315827 -8.9325917 -30.282788) to (7.7315827 8.9325917 30.282788) with tilt (-0.03285512 0.63575259 -1.1973148) triclinic box = (-7.7315827 -8.9325917 -30.282788) to (7.7315827 8.9325917 30.282788) with tilt (-0.032863356 0.63575259 -1.1973148) triclinic box = (-7.7315827 -8.9325917 -30.282788) to (7.7315827 8.9325917 30.282788) with tilt (-0.032863356 0.63591197 -1.1973148) triclinic box = (-7.7315827 -8.9325917 -30.282788) to (7.7315827 8.9325917 30.282788) with tilt (-0.032863356 0.63591197 -1.197615) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203209 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028147783 estimated relative force accuracy = 8.4766211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.15488805 -7.079437 17166.512 16822.435 3994.629 632.18556 -4118.6946 4265.1424 -163.2557 16942.03 16602.453 3942.3923 623.91864 -4064.8355 4209.3683 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793152 ave 793152 max 793152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793152 Ave neighs/atom = 524.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7335205 -8.9325917 -30.282788) to (7.7335205 8.9325917 30.282788) with tilt (-0.032863356 0.63591197 -1.197615) triclinic box = (-7.7335205 -8.9348305 -30.282788) to (7.7335205 8.9348305 30.282788) with tilt (-0.032863356 0.63591197 -1.197615) triclinic box = (-7.7335205 -8.9348305 -30.290378) to (7.7335205 8.9348305 30.290378) with tilt (-0.032863356 0.63591197 -1.197615) triclinic box = (-7.7335205 -8.9348305 -30.290378) to (7.7335205 8.9348305 30.290378) with tilt (-0.032871593 0.63591197 -1.197615) triclinic box = (-7.7335205 -8.9348305 -30.290378) to (7.7335205 8.9348305 30.290378) with tilt (-0.032871593 0.63607135 -1.197615) triclinic box = (-7.7335205 -8.9348305 -30.290378) to (7.7335205 8.9348305 30.290378) with tilt (-0.032871593 0.63607135 -1.1979151) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201929 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028167291 estimated relative force accuracy = 8.482496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.1394269 -7.0794975 15291.237 14911.044 2265.1203 594.30734 -4083.5511 4323.4855 -163.25709 15091.277 14716.056 2235.5 586.53574 -4030.1516 4266.9485 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792816 ave 792816 max 792816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792816 Ave neighs/atom = 524.34921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7354582 -8.9348305 -30.290378) to (7.7354582 8.9348305 30.290378) with tilt (-0.032871593 0.63607135 -1.1979151) triclinic box = (-7.7354582 -8.9370692 -30.290378) to (7.7354582 8.9370692 30.290378) with tilt (-0.032871593 0.63607135 -1.1979151) triclinic box = (-7.7354582 -8.9370692 -30.297968) to (7.7354582 8.9370692 30.297968) with tilt (-0.032871593 0.63607135 -1.1979151) triclinic box = (-7.7354582 -8.9370692 -30.297968) to (7.7354582 8.9370692 30.297968) with tilt (-0.032879829 0.63607135 -1.1979151) triclinic box = (-7.7354582 -8.9370692 -30.297968) to (7.7354582 8.9370692 30.297968) with tilt (-0.032879829 0.63623072 -1.1979151) triclinic box = (-7.7354582 -8.9370692 -30.297968) to (7.7354582 8.9370692 30.297968) with tilt (-0.032879829 0.63623072 -1.1982153) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200648 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002818681 estimated relative force accuracy = 8.4883742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.123965 -7.0795489 13417.842 13001.714 537.49999 556.44202 -4048.4893 4381.8162 -163.25828 13242.381 12831.694 530.47124 549.16557 -3995.5482 4324.5164 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14253 ave 14253 max 14253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792222 ave 792222 max 792222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792222 Ave neighs/atom = 523.95635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.737396 -8.9370692 -30.297968) to (7.737396 8.9370692 30.297968) with tilt (-0.032879829 0.63623072 -1.1982153) triclinic box = (-7.737396 -8.939308 -30.297968) to (7.737396 8.939308 30.297968) with tilt (-0.032879829 0.63623072 -1.1982153) triclinic box = (-7.737396 -8.939308 -30.305557) to (7.737396 8.939308 30.305557) with tilt (-0.032879829 0.63623072 -1.1982153) triclinic box = (-7.737396 -8.939308 -30.305557) to (7.737396 8.939308 30.305557) with tilt (-0.032888066 0.63623072 -1.1982153) triclinic box = (-7.737396 -8.939308 -30.305557) to (7.737396 8.939308 30.305557) with tilt (-0.032888066 0.6363901 -1.1982153) triclinic box = (-7.737396 -8.939308 -30.305557) to (7.737396 8.939308 30.305557) with tilt (-0.032888066 0.6363901 -1.1985154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199368 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002820634 estimated relative force accuracy = 8.4942555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.10850209 -7.0795898 11546.706 11094.74 -1188.1374 518.44497 -4013.4279 4440.0634 -163.25922 11395.713 10949.657 -1172.6004 511.6654 -3960.9454 4382.0019 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791724 ave 791724 max 791724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791724 Ave neighs/atom = 523.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7393337 -8.939308 -30.305557) to (7.7393337 8.939308 30.305557) with tilt (-0.032888066 0.6363901 -1.1985154) triclinic box = (-7.7393337 -8.9415467 -30.305557) to (7.7393337 8.9415467 30.305557) with tilt (-0.032888066 0.6363901 -1.1985154) triclinic box = (-7.7393337 -8.9415467 -30.313147) to (7.7393337 8.9415467 30.313147) with tilt (-0.032888066 0.6363901 -1.1985154) triclinic box = (-7.7393337 -8.9415467 -30.313147) to (7.7393337 8.9415467 30.313147) with tilt (-0.032896302 0.6363901 -1.1985154) triclinic box = (-7.7393337 -8.9415467 -30.313147) to (7.7393337 8.9415467 30.313147) with tilt (-0.032896302 0.63654948 -1.1985154) triclinic box = (-7.7393337 -8.9415467 -30.313147) to (7.7393337 8.9415467 30.313147) with tilt (-0.032896302 0.63654948 -1.1988156) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198088 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028225881 estimated relative force accuracy = 8.5001401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.093036384 -7.0796219 9677.4035 9189.4566 -2911.9413 480.61463 -3978.4359 4498.2892 -163.25996 9550.8547 9069.2885 -2873.8626 474.32976 -3926.4109 4439.4662 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791256 ave 791256 max 791256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791256 Ave neighs/atom = 523.31746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7412714 -8.9415467 -30.313147) to (7.7412714 8.9415467 30.313147) with tilt (-0.032896302 0.63654948 -1.1988156) triclinic box = (-7.7412714 -8.9437855 -30.313147) to (7.7412714 8.9437855 30.313147) with tilt (-0.032896302 0.63654948 -1.1988156) triclinic box = (-7.7412714 -8.9437855 -30.320737) to (7.7412714 8.9437855 30.320737) with tilt (-0.032896302 0.63654948 -1.1988156) triclinic box = (-7.7412714 -8.9437855 -30.320737) to (7.7412714 8.9437855 30.320737) with tilt (-0.032904539 0.63654948 -1.1988156) triclinic box = (-7.7412714 -8.9437855 -30.320737) to (7.7412714 8.9437855 30.320737) with tilt (-0.032904539 0.63670885 -1.1988156) triclinic box = (-7.7412714 -8.9437855 -30.320737) to (7.7412714 8.9437855 30.320737) with tilt (-0.032904539 0.63670885 -1.1991158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196808 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028245432 estimated relative force accuracy = 8.5060279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.07756918 -7.0796445 7810.1492 7286.1005 -4633.9196 442.78613 -3943.5777 4556.4263 -163.26048 7708.018 7190.8221 -4573.323 436.99594 -3892.0086 4496.8431 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14241 ave 14241 max 14241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790764 ave 790764 max 790764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790764 Ave neighs/atom = 522.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7432092 -8.9437855 -30.320737) to (7.7432092 8.9437855 30.320737) with tilt (-0.032904539 0.63670885 -1.1991158) triclinic box = (-7.7432092 -8.9460242 -30.320737) to (7.7432092 8.9460242 30.320737) with tilt (-0.032904539 0.63670885 -1.1991158) triclinic box = (-7.7432092 -8.9460242 -30.328326) to (7.7432092 8.9460242 30.328326) with tilt (-0.032904539 0.63670885 -1.1991158) triclinic box = (-7.7432092 -8.9460242 -30.328326) to (7.7432092 8.9460242 30.328326) with tilt (-0.032912775 0.63670885 -1.1991158) triclinic box = (-7.7432092 -8.9460242 -30.328326) to (7.7432092 8.9460242 30.328326) with tilt (-0.032912775 0.63686823 -1.1991158) triclinic box = (-7.7432092 -8.9460242 -30.328326) to (7.7432092 8.9460242 30.328326) with tilt (-0.032912775 0.63686823 -1.1994159) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195528 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028264994 estimated relative force accuracy = 8.511919e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.062100575 -7.0796574 5944.8688 5384.8664 -6353.9196 405.06701 -3908.6762 4614.5686 -163.26078 5867.1294 5314.45 -6270.8311 399.77006 -3857.5635 4554.2251 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790200 ave 790200 max 790200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790200 Ave neighs/atom = 522.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7451469 -8.9460242 -30.328326) to (7.7451469 8.9460242 30.328326) with tilt (-0.032912775 0.63686823 -1.1994159) triclinic box = (-7.7451469 -8.948263 -30.328326) to (7.7451469 8.948263 30.328326) with tilt (-0.032912775 0.63686823 -1.1994159) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032912775 0.63686823 -1.1994159) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.63686823 -1.1994159) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.63702761 -1.1994159) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.63702761 -1.1997161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194249 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028284567 estimated relative force accuracy = 8.5178133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.046630595 -7.0796608 4081.5108 3485.5767 -8072.0508 367.47411 -3873.8418 4672.6792 -163.26086 4028.138 3439.9967 -7966.4947 362.66875 -3823.1846 4611.5759 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789786 ave 789786 max 789786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789786 Ave neighs/atom = 522.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7470847 -8.948263 -30.335916) to (7.7470847 8.948263 30.335916) with tilt (-0.032921011 0.63702761 -1.1997161) triclinic box = (-7.7470847 -8.9505017 -30.335916) to (7.7470847 8.9505017 30.335916) with tilt (-0.032921011 0.63702761 -1.1997161) triclinic box = (-7.7470847 -8.9505017 -30.343506) to (7.7470847 8.9505017 30.343506) with tilt (-0.032921011 0.63702761 -1.1997161) triclinic box = (-7.7470847 -8.9505017 -30.343506) to (7.7470847 8.9505017 30.343506) with tilt (-0.032929248 0.63702761 -1.1997161) triclinic box = (-7.7470847 -8.9505017 -30.343506) to (7.7470847 8.9505017 30.343506) with tilt (-0.032929248 0.63718698 -1.1997161) triclinic box = (-7.7470847 -8.9505017 -30.343506) to (7.7470847 8.9505017 30.343506) with tilt (-0.032929248 0.63718698 -1.2000162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919297 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002830415 estimated relative force accuracy = 8.5237108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.031158749 -7.0796547 2220.4788 1588.3345 -9788.3904 329.89773 -3839.0182 4730.6925 -163.26072 2191.4422 1567.5643 -9660.3902 325.58374 -3788.8163 4668.8305 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789240 ave 789240 max 789240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789240 Ave neighs/atom = 521.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7490224 -8.9505017 -30.343506) to (7.7490224 8.9505017 30.343506) with tilt (-0.032929248 0.63718698 -1.2000162) triclinic box = (-7.7490224 -8.9527404 -30.343506) to (7.7490224 8.9527404 30.343506) with tilt (-0.032929248 0.63718698 -1.2000162) triclinic box = (-7.7490224 -8.9527404 -30.351095) to (7.7490224 8.9527404 30.351095) with tilt (-0.032929248 0.63718698 -1.2000162) triclinic box = (-7.7490224 -8.9527404 -30.351095) to (7.7490224 8.9527404 30.351095) with tilt (-0.032937484 0.63718698 -1.2000162) triclinic box = (-7.7490224 -8.9527404 -30.351095) to (7.7490224 8.9527404 30.351095) with tilt (-0.032937484 0.63734636 -1.2000162) triclinic box = (-7.7490224 -8.9527404 -30.351095) to (7.7490224 8.9527404 30.351095) with tilt (-0.032937484 0.63734636 -1.2003164) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2919169 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028323744 estimated relative force accuracy = 8.5296115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.015685351 -7.0796391 361.45255 -307.12074 -11502.852 292.28572 -3804.3443 4788.5815 -163.26036 356.72593 -303.1046 -11352.433 288.46358 -3754.5959 4725.9625 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788778 ave 788778 max 788778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788778 Ave neighs/atom = 521.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7509601 -8.9527404 -30.351095) to (7.7509601 8.9527404 30.351095) with tilt (-0.032937484 0.63734636 -1.2003164) triclinic box = (-7.7509601 -8.9549792 -30.351095) to (7.7509601 8.9549792 30.351095) with tilt (-0.032937484 0.63734636 -1.2003164) triclinic box = (-7.7509601 -8.9549792 -30.358685) to (7.7509601 8.9549792 30.358685) with tilt (-0.032937484 0.63734636 -1.2003164) triclinic box = (-7.7509601 -8.9549792 -30.358685) to (7.7509601 8.9549792 30.358685) with tilt (-0.032945721 0.63734636 -1.2003164) triclinic box = (-7.7509601 -8.9549792 -30.358685) to (7.7509601 8.9549792 30.358685) with tilt (-0.032945721 0.63750574 -1.2003164) triclinic box = (-7.7509601 -8.9549792 -30.358685) to (7.7509601 8.9549792 30.358685) with tilt (-0.032945721 0.63750574 -1.2006165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190411 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028343349 estimated relative force accuracy = 8.5355155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.00030805549 -7.0796133 -1495.2201 -2200.3687 -13215.287 254.50494 -3769.8176 4846.4601 -163.25976 -1475.6676 -2171.595 -13042.474 251.17685 -3720.5207 4783.0843 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788209 ave 788209 max 788209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788209 Ave neighs/atom = 521.30225 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7528979 -8.9549792 -30.358685) to (7.7528979 8.9549792 30.358685) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7528979 -8.9572179 -30.358685) to (7.7528979 8.9572179 30.358685) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7528979 -8.9572179 -30.366275) to (7.7528979 8.9572179 30.366275) with tilt (-0.032945721 0.63750574 -1.2006165) triclinic box = (-7.7528979 -8.9572179 -30.366275) to (7.7528979 8.9572179 30.366275) with tilt (-0.032953957 0.63750574 -1.2006165) triclinic box = (-7.7528979 -8.9572179 -30.366275) to (7.7528979 8.9572179 30.366275) with tilt (-0.032953957 0.63766511 -1.2006165) triclinic box = (-7.7528979 -8.9572179 -30.366275) to (7.7528979 8.9572179 30.366275) with tilt (-0.032953957 0.63766511 -1.2009167) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189133 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028362965 estimated relative force accuracy = 8.5414227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.015687601 -7.0795789 -3350.5384 -4091.9172 -14925.888 216.99142 -3735.218 4904.2877 -163.25897 -3306.7243 -4038.4083 -14730.706 214.15388 -3686.3736 4840.1556 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787632 ave 787632 max 787632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787632 Ave neighs/atom = 520.92063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7548356 -8.9572179 -30.366275) to (7.7548356 8.9572179 30.366275) with tilt (-0.032953957 0.63766511 -1.2009167) triclinic box = (-7.7548356 -8.9594567 -30.366275) to (7.7548356 8.9594567 30.366275) with tilt (-0.032953957 0.63766511 -1.2009167) triclinic box = (-7.7548356 -8.9594567 -30.373864) to (7.7548356 8.9594567 30.373864) with tilt (-0.032953957 0.63766511 -1.2009167) triclinic box = (-7.7548356 -8.9594567 -30.373864) to (7.7548356 8.9594567 30.373864) with tilt (-0.032962194 0.63766511 -1.2009167) triclinic box = (-7.7548356 -8.9594567 -30.373864) to (7.7548356 8.9594567 30.373864) with tilt (-0.032962194 0.63782449 -1.2009167) triclinic box = (-7.7548356 -8.9594567 -30.373864) to (7.7548356 8.9594567 30.373864) with tilt (-0.032962194 0.63782449 -1.2012168) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187854 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028382592 estimated relative force accuracy = 8.5473331e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.031166345 -7.0795347 -5203.7985 -5981.318 -16634.581 179.54827 -3700.6371 4962.162 -163.25795 -5135.7498 -5903.1019 -16417.055 177.20036 -3652.2448 4897.2732 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787104 ave 787104 max 787104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787104 Ave neighs/atom = 520.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7567734 -8.9594567 -30.373864) to (7.7567734 8.9594567 30.373864) with tilt (-0.032962194 0.63782449 -1.2012168) triclinic box = (-7.7567734 -8.9616954 -30.373864) to (7.7567734 8.9616954 30.373864) with tilt (-0.032962194 0.63782449 -1.2012168) triclinic box = (-7.7567734 -8.9616954 -30.381454) to (7.7567734 8.9616954 30.381454) with tilt (-0.032962194 0.63782449 -1.2012168) triclinic box = (-7.7567734 -8.9616954 -30.381454) to (7.7567734 8.9616954 30.381454) with tilt (-0.03297043 0.63782449 -1.2012168) triclinic box = (-7.7567734 -8.9616954 -30.381454) to (7.7567734 8.9616954 30.381454) with tilt (-0.03297043 0.63798386 -1.2012168) triclinic box = (-7.7567734 -8.9616954 -30.381454) to (7.7567734 8.9616954 30.381454) with tilt (-0.03297043 0.63798386 -1.201517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186575 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028402229 estimated relative force accuracy = 8.5532468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.046645937 -7.0794809 -7055.1501 -7868.688 -18341.468 142.18358 -3666.1261 5019.8852 -163.25671 -6962.8918 -7765.7913 -18101.621 140.32429 -3618.1852 4954.2415 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786588 ave 786588 max 786588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786588 Ave neighs/atom = 520.23016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7587111 -8.9616954 -30.381454) to (7.7587111 8.9616954 30.381454) with tilt (-0.03297043 0.63798386 -1.201517) triclinic box = (-7.7587111 -8.9639342 -30.381454) to (7.7587111 8.9639342 30.381454) with tilt (-0.03297043 0.63798386 -1.201517) triclinic box = (-7.7587111 -8.9639342 -30.389044) to (7.7587111 8.9639342 30.389044) with tilt (-0.03297043 0.63798386 -1.201517) triclinic box = (-7.7587111 -8.9639342 -30.389044) to (7.7587111 8.9639342 30.389044) with tilt (-0.032978666 0.63798386 -1.201517) triclinic box = (-7.7587111 -8.9639342 -30.389044) to (7.7587111 8.9639342 30.389044) with tilt (-0.032978666 0.63814324 -1.201517) triclinic box = (-7.7587111 -8.9639342 -30.389044) to (7.7587111 8.9639342 30.389044) with tilt (-0.032978666 0.63814324 -1.2018171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185297 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028421877 estimated relative force accuracy = 8.5591637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.062127124 -7.0794178 -8904.6919 -9754.2208 -20046.43 104.8647 -3631.7198 5077.516 -163.25525 -8788.2476 -9626.6674 -19784.288 103.49341 -3584.2287 5011.1186 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785994 ave 785994 max 785994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785994 Ave neighs/atom = 519.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7606488 -8.9639342 -30.389044) to (7.7606488 8.9639342 30.389044) with tilt (-0.032978666 0.63814324 -1.2018171) triclinic box = (-7.7606488 -8.9661729 -30.389044) to (7.7606488 8.9661729 30.389044) with tilt (-0.032978666 0.63814324 -1.2018171) triclinic box = (-7.7606488 -8.9661729 -30.396633) to (7.7606488 8.9661729 30.396633) with tilt (-0.032978666 0.63814324 -1.2018171) triclinic box = (-7.7606488 -8.9661729 -30.396633) to (7.7606488 8.9661729 30.396633) with tilt (-0.032986903 0.63814324 -1.2018171) triclinic box = (-7.7606488 -8.9661729 -30.396633) to (7.7606488 8.9661729 30.396633) with tilt (-0.032986903 0.63830262 -1.2018171) triclinic box = (-7.7606488 -8.9661729 -30.396633) to (7.7606488 8.9661729 30.396633) with tilt (-0.032986903 0.63830262 -1.2021173) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184019 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028441535 estimated relative force accuracy = 8.5650838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.077610484 -7.0793451 -10752.133 -11637.75 -21749.57 67.563697 -3597.3464 5135.1119 -163.25358 -10611.53 -11485.566 -21465.157 66.680184 -3550.3049 5067.9614 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785418 ave 785418 max 785418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785418 Ave neighs/atom = 519.45635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7625866 -8.9661729 -30.396633) to (7.7625866 8.9661729 30.396633) with tilt (-0.032986903 0.63830262 -1.2021173) triclinic box = (-7.7625866 -8.9684117 -30.396633) to (7.7625866 8.9684117 30.396633) with tilt (-0.032986903 0.63830262 -1.2021173) triclinic box = (-7.7625866 -8.9684117 -30.404223) to (7.7625866 8.9684117 30.404223) with tilt (-0.032986903 0.63830262 -1.2021173) triclinic box = (-7.7625866 -8.9684117 -30.404223) to (7.7625866 8.9684117 30.404223) with tilt (-0.032995139 0.63830262 -1.2021173) triclinic box = (-7.7625866 -8.9684117 -30.404223) to (7.7625866 8.9684117 30.404223) with tilt (-0.032995139 0.63846199 -1.2021173) triclinic box = (-7.7625866 -8.9684117 -30.404223) to (7.7625866 8.9684117 30.404223) with tilt (-0.032995139 0.63846199 -1.2024174) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182741 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028461204 estimated relative force accuracy = 8.5710072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.093094971 -7.0792629 -12597.616 -13519.22 -23450.892 30.390283 -3562.9278 5192.7118 -163.25168 -12432.881 -13342.433 -23144.231 29.992878 -3516.3364 5124.8081 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784908 ave 784908 max 784908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784908 Ave neighs/atom = 519.11905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7645243 -8.9684117 -30.404223) to (7.7645243 8.9684117 30.404223) with tilt (-0.032995139 0.63846199 -1.2024174) triclinic box = (-7.7645243 -8.9706504 -30.404223) to (7.7645243 8.9706504 30.404223) with tilt (-0.032995139 0.63846199 -1.2024174) triclinic box = (-7.7645243 -8.9706504 -30.411813) to (7.7645243 8.9706504 30.411813) with tilt (-0.032995139 0.63846199 -1.2024174) triclinic box = (-7.7645243 -8.9706504 -30.411813) to (7.7645243 8.9706504 30.411813) with tilt (-0.033003376 0.63846199 -1.2024174) triclinic box = (-7.7645243 -8.9706504 -30.411813) to (7.7645243 8.9706504 30.411813) with tilt (-0.033003376 0.63862137 -1.2024174) triclinic box = (-7.7645243 -8.9706504 -30.411813) to (7.7645243 8.9706504 30.411813) with tilt (-0.033003376 0.63862137 -1.2027176) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181463 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028480885 estimated relative force accuracy = 8.5769338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.10858115 -7.0791708 -14440.994 -15398.592 -25150.325 -6.7577141 -3528.6976 5250.1592 -163.24956 -14252.153 -15197.229 -24821.441 -6.6693453 -3482.5538 5181.5043 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784356 ave 784356 max 784356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784356 Ave neighs/atom = 518.75397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7664621 -8.9706504 -30.411813) to (7.7664621 8.9706504 30.411813) with tilt (-0.033003376 0.63862137 -1.2027176) triclinic box = (-7.7664621 -8.9728892 -30.411813) to (7.7664621 8.9728892 30.411813) with tilt (-0.033003376 0.63862137 -1.2027176) triclinic box = (-7.7664621 -8.9728892 -30.419402) to (7.7664621 8.9728892 30.419402) with tilt (-0.033003376 0.63862137 -1.2027176) triclinic box = (-7.7664621 -8.9728892 -30.419402) to (7.7664621 8.9728892 30.419402) with tilt (-0.033011612 0.63862137 -1.2027176) triclinic box = (-7.7664621 -8.9728892 -30.419402) to (7.7664621 8.9728892 30.419402) with tilt (-0.033011612 0.63878075 -1.2027176) triclinic box = (-7.7664621 -8.9728892 -30.419402) to (7.7664621 8.9728892 30.419402) with tilt (-0.033011612 0.63878075 -1.2030178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180186 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028500575 estimated relative force accuracy = 8.5828636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.12406763 -7.0790698 -16282.664 -17276.229 -26847.902 -43.910205 -3494.5113 5307.5378 -163.24723 -16069.74 -17050.312 -26496.819 -43.336003 -3448.8145 5238.1326 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783828 ave 783828 max 783828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783828 Ave neighs/atom = 518.40476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7683998 -8.9728892 -30.419402) to (7.7683998 8.9728892 30.419402) with tilt (-0.033011612 0.63878075 -1.2030178) triclinic box = (-7.7683998 -8.9751279 -30.419402) to (7.7683998 8.9751279 30.419402) with tilt (-0.033011612 0.63878075 -1.2030178) triclinic box = (-7.7683998 -8.9751279 -30.426992) to (7.7683998 8.9751279 30.426992) with tilt (-0.033011612 0.63878075 -1.2030178) triclinic box = (-7.7683998 -8.9751279 -30.426992) to (7.7683998 8.9751279 30.426992) with tilt (-0.033019849 0.63878075 -1.2030178) triclinic box = (-7.7683998 -8.9751279 -30.426992) to (7.7683998 8.9751279 30.426992) with tilt (-0.033019849 0.63894012 -1.2030178) triclinic box = (-7.7683998 -8.9751279 -30.426992) to (7.7683998 8.9751279 30.426992) with tilt (-0.033019849 0.63894012 -1.2033179) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178908 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028520277 estimated relative force accuracy = 8.5887967e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.13955717 -7.0789591 -18122.287 -19151.997 -28543.634 -81.062832 -3460.2827 5364.9602 -163.24468 -17885.307 -18901.551 -28170.376 -80.002795 -3415.0335 5294.804 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783348 ave 783348 max 783348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783348 Ave neighs/atom = 518.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7703375 -8.9751279 -30.426992) to (7.7703375 8.9751279 30.426992) with tilt (-0.033019849 0.63894012 -1.2033179) triclinic box = (-7.7703375 -8.9773666 -30.426992) to (7.7703375 8.9773666 30.426992) with tilt (-0.033019849 0.63894012 -1.2033179) triclinic box = (-7.7703375 -8.9773666 -30.434582) to (7.7703375 8.9773666 30.434582) with tilt (-0.033019849 0.63894012 -1.2033179) triclinic box = (-7.7703375 -8.9773666 -30.434582) to (7.7703375 8.9773666 30.434582) with tilt (-0.033028085 0.63894012 -1.2033179) triclinic box = (-7.7703375 -8.9773666 -30.434582) to (7.7703375 8.9773666 30.434582) with tilt (-0.033028085 0.6390995 -1.2033179) triclinic box = (-7.7703375 -8.9773666 -30.434582) to (7.7703375 8.9773666 30.434582) with tilt (-0.033028085 0.6390995 -1.2036181) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177631 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028539989 estimated relative force accuracy = 8.5947329e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.15504793 -7.0788384 -19959.899 -21025.514 -30237.422 -118.11105 -3426.1217 5422.3192 -163.24189 -19698.889 -20750.569 -29842.016 -116.56654 -3381.3192 5351.4129 Loop time of 8.41e-07 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782934 ave 782934 max 782934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782934 Ave neighs/atom = 517.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7722753 -8.9773666 -30.434582) to (7.7722753 8.9773666 30.434582) with tilt (-0.033028085 0.6390995 -1.2036181) triclinic box = (-7.7722753 -8.9796054 -30.434582) to (7.7722753 8.9796054 30.434582) with tilt (-0.033028085 0.6390995 -1.2036181) triclinic box = (-7.7722753 -8.9796054 -30.442171) to (7.7722753 8.9796054 30.442171) with tilt (-0.033028085 0.6390995 -1.2036181) triclinic box = (-7.7722753 -8.9796054 -30.442171) to (7.7722753 8.9796054 30.442171) with tilt (-0.033036322 0.6390995 -1.2036181) triclinic box = (-7.7722753 -8.9796054 -30.442171) to (7.7722753 8.9796054 30.442171) with tilt (-0.033036322 0.63925888 -1.2036181) triclinic box = (-7.7722753 -8.9796054 -30.442171) to (7.7722753 8.9796054 30.442171) with tilt (-0.033036322 0.63925888 -1.2039182) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176354 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028559712 estimated relative force accuracy = 8.6006725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.17053985 -7.0787089 -21795.74 -22897.368 -31929.488 -155.21333 -3392.079 5479.6494 -163.23891 -21510.723 -22597.945 -31511.954 -153.18364 -3347.7217 5407.9934 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782334 ave 782334 max 782334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782334 Ave neighs/atom = 517.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774213 -8.9796054 -30.442171) to (7.774213 8.9796054 30.442171) with tilt (-0.033036322 0.63925888 -1.2039182) triclinic box = (-7.774213 -8.9818441 -30.442171) to (7.774213 8.9818441 30.442171) with tilt (-0.033036322 0.63925888 -1.2039182) triclinic box = (-7.774213 -8.9818441 -30.449761) to (7.774213 8.9818441 30.449761) with tilt (-0.033036322 0.63925888 -1.2039182) triclinic box = (-7.774213 -8.9818441 -30.449761) to (7.774213 8.9818441 30.449761) with tilt (-0.033044558 0.63925888 -1.2039182) triclinic box = (-7.774213 -8.9818441 -30.449761) to (7.774213 8.9818441 30.449761) with tilt (-0.033044558 0.63941825 -1.2039182) triclinic box = (-7.774213 -8.9818441 -30.449761) to (7.774213 8.9818441 30.449761) with tilt (-0.033044558 0.63941825 -1.2042184) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175077 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028579446 estimated relative force accuracy = 8.6066152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.18603414 -7.0785695 -23629.4 -24767.149 -33619.741 -192.26059 -3358.0515 5536.9778 -163.23569 -23320.404 -24443.275 -33180.104 -189.74645 -3314.1392 5464.5723 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781716 ave 781716 max 781716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781716 Ave neighs/atom = 517.00794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7761508 -8.9818441 -30.449761) to (7.7761508 8.9818441 30.449761) with tilt (-0.033044558 0.63941825 -1.2042184) triclinic box = (-7.7761508 -8.9840829 -30.449761) to (7.7761508 8.9840829 30.449761) with tilt (-0.033044558 0.63941825 -1.2042184) triclinic box = (-7.7761508 -8.9840829 -30.457351) to (7.7761508 8.9840829 30.457351) with tilt (-0.033044558 0.63941825 -1.2042184) triclinic box = (-7.7761508 -8.9840829 -30.457351) to (7.7761508 8.9840829 30.457351) with tilt (-0.033052794 0.63941825 -1.2042184) triclinic box = (-7.7761508 -8.9840829 -30.457351) to (7.7761508 8.9840829 30.457351) with tilt (-0.033052794 0.63957763 -1.2042184) triclinic box = (-7.7761508 -8.9840829 -30.457351) to (7.7761508 8.9840829 30.457351) with tilt (-0.033052794 0.63957763 -1.2045185) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.291738 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002859919 estimated relative force accuracy = 8.6125612e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.20152663 -7.0784208 -25461.242 -26635.163 -35308.127 -229.36065 -3324.0306 5594.1956 -163.23226 -25128.292 -26286.863 -34846.412 -226.36136 -3280.5631 5521.0418 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781140 ave 781140 max 781140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781140 Ave neighs/atom = 516.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7780885 -8.9840829 -30.457351) to (7.7780885 8.9840829 30.457351) with tilt (-0.033052794 0.63957763 -1.2045185) triclinic box = (-7.7780885 -8.9863216 -30.457351) to (7.7780885 8.9863216 30.457351) with tilt (-0.033052794 0.63957763 -1.2045185) triclinic box = (-7.7780885 -8.9863216 -30.46494) to (7.7780885 8.9863216 30.46494) with tilt (-0.033052794 0.63957763 -1.2045185) triclinic box = (-7.7780885 -8.9863216 -30.46494) to (7.7780885 8.9863216 30.46494) with tilt (-0.033061031 0.63957763 -1.2045185) triclinic box = (-7.7780885 -8.9863216 -30.46494) to (7.7780885 8.9863216 30.46494) with tilt (-0.033061031 0.63973701 -1.2045185) triclinic box = (-7.7780885 -8.9863216 -30.46494) to (7.7780885 8.9863216 30.46494) with tilt (-0.033061031 0.63973701 -1.2048187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172524 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028618945 estimated relative force accuracy = 8.6185104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.21702381 -7.0782625 -27291.04 -28501.278 -36994.624 -266.38089 -3290.1879 5651.2889 -163.22861 -26934.162 -28128.574 -36510.855 -262.8975 -3247.163 5577.3885 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780516 ave 780516 max 780516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780516 Ave neighs/atom = 516.21429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7800262 -8.9863216 -30.46494) to (7.7800262 8.9863216 30.46494) with tilt (-0.033061031 0.63973701 -1.2048187) triclinic box = (-7.7800262 -8.9885604 -30.46494) to (7.7800262 8.9885604 30.46494) with tilt (-0.033061031 0.63973701 -1.2048187) triclinic box = (-7.7800262 -8.9885604 -30.47253) to (7.7800262 8.9885604 30.47253) with tilt (-0.033061031 0.63973701 -1.2048187) triclinic box = (-7.7800262 -8.9885604 -30.47253) to (7.7800262 8.9885604 30.47253) with tilt (-0.033069267 0.63973701 -1.2048187) triclinic box = (-7.7800262 -8.9885604 -30.47253) to (7.7800262 8.9885604 30.47253) with tilt (-0.033069267 0.63989638 -1.2048187) triclinic box = (-7.7800262 -8.9885604 -30.47253) to (7.7800262 8.9885604 30.47253) with tilt (-0.033069267 0.63989638 -1.2051188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171248 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028638711 estimated relative force accuracy = 8.6244628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.23252177 -7.0780948 -29118.997 -30365.424 -38679.308 -303.37155 -3256.3382 5708.3206 -163.22474 -28738.216 -29968.344 -38173.509 -299.40444 -3213.7559 5633.6744 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779808 ave 779808 max 779808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779808 Ave neighs/atom = 515.74603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.781964 -8.9885604 -30.47253) to (7.781964 8.9885604 30.47253) with tilt (-0.033069267 0.63989638 -1.2051188) triclinic box = (-7.781964 -8.9907991 -30.47253) to (7.781964 8.9907991 30.47253) with tilt (-0.033069267 0.63989638 -1.2051188) triclinic box = (-7.781964 -8.9907991 -30.48012) to (7.781964 8.9907991 30.48012) with tilt (-0.033069267 0.63989638 -1.2051188) triclinic box = (-7.781964 -8.9907991 -30.48012) to (7.781964 8.9907991 30.48012) with tilt (-0.033077504 0.63989638 -1.2051188) triclinic box = (-7.781964 -8.9907991 -30.48012) to (7.781964 8.9907991 30.48012) with tilt (-0.033077504 0.64005576 -1.2051188) triclinic box = (-7.781964 -8.9907991 -30.48012) to (7.781964 8.9907991 30.48012) with tilt (-0.033077504 0.64005576 -1.205419) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169971 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028658488 estimated relative force accuracy = 8.6304185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.248022 -7.0779176 -30945.035 -32227.669 -40362.274 -340.34913 -3222.4848 5765.3409 -163.22066 -30540.375 -31806.237 -39834.468 -335.89848 -3180.3452 5689.9491 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779082 ave 779082 max 779082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779082 Ave neighs/atom = 515.26587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7839017 -8.9907991 -30.48012) to (7.7839017 8.9907991 30.48012) with tilt (-0.033077504 0.64005576 -1.205419) triclinic box = (-7.7839017 -8.9930379 -30.48012) to (7.7839017 8.9930379 30.48012) with tilt (-0.033077504 0.64005576 -1.205419) triclinic box = (-7.7839017 -8.9930379 -30.487709) to (7.7839017 8.9930379 30.487709) with tilt (-0.033077504 0.64005576 -1.205419) triclinic box = (-7.7839017 -8.9930379 -30.487709) to (7.7839017 8.9930379 30.487709) with tilt (-0.03308574 0.64005576 -1.205419) triclinic box = (-7.7839017 -8.9930379 -30.487709) to (7.7839017 8.9930379 30.487709) with tilt (-0.03308574 0.64021513 -1.205419) triclinic box = (-7.7839017 -8.9930379 -30.487709) to (7.7839017 8.9930379 30.487709) with tilt (-0.03308574 0.64021513 -1.2057191) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168695 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028678275 estimated relative force accuracy = 8.6363774e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.2635235 -7.0777305 -32769.087 -34087.759 -42043.297 -377.2048 -3188.7037 5822.3186 -163.21634 -32340.574 -33642.002 -41493.508 -372.2722 -3147.0059 5746.1817 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14190 ave 14190 max 14190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778530 ave 778530 max 778530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778530 Ave neighs/atom = 514.90079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7858395 -8.9930379 -30.487709) to (7.7858395 8.9930379 30.487709) with tilt (-0.03308574 0.64021513 -1.2057191) triclinic box = (-7.7858395 -8.9952766 -30.487709) to (7.7858395 8.9952766 30.487709) with tilt (-0.03308574 0.64021513 -1.2057191) triclinic box = (-7.7858395 -8.9952766 -30.495299) to (7.7858395 8.9952766 30.495299) with tilt (-0.03308574 0.64021513 -1.2057191) triclinic box = (-7.7858395 -8.9952766 -30.495299) to (7.7858395 8.9952766 30.495299) with tilt (-0.033093977 0.64021513 -1.2057191) triclinic box = (-7.7858395 -8.9952766 -30.495299) to (7.7858395 8.9952766 30.495299) with tilt (-0.033093977 0.64037451 -1.2057191) triclinic box = (-7.7858395 -8.9952766 -30.495299) to (7.7858395 8.9952766 30.495299) with tilt (-0.033093977 0.64037451 -1.2060193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167419 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028698073 estimated relative force accuracy = 8.6423396e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.27902653 -7.077534 -34591.301 -35945.838 -43722.53 -414.09156 -3154.9886 5879.1634 -163.21181 -34138.96 -35475.784 -43150.782 -408.6766 -3113.7317 5802.2832 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778104 ave 778104 max 778104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778104 Ave neighs/atom = 514.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7877772 -8.9952766 -30.495299) to (7.7877772 8.9952766 30.495299) with tilt (-0.033093977 0.64037451 -1.2060193) triclinic box = (-7.7877772 -8.9975153 -30.495299) to (7.7877772 8.9975153 30.495299) with tilt (-0.033093977 0.64037451 -1.2060193) triclinic box = (-7.7877772 -8.9975153 -30.502889) to (7.7877772 8.9975153 30.502889) with tilt (-0.033093977 0.64037451 -1.2060193) triclinic box = (-7.7877772 -8.9975153 -30.502889) to (7.7877772 8.9975153 30.502889) with tilt (-0.033102213 0.64037451 -1.2060193) triclinic box = (-7.7877772 -8.9975153 -30.502889) to (7.7877772 8.9975153 30.502889) with tilt (-0.033102213 0.64053389 -1.2060193) triclinic box = (-7.7877772 -8.9975153 -30.502889) to (7.7877772 8.9975153 30.502889) with tilt (-0.033102213 0.64053389 -1.2063194) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29166144 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028717882 estimated relative force accuracy = 8.6483049e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.29453116 -7.0773278 -36411.453 -37802.092 -45400.012 -450.95227 -3121.4059 5936.0776 -163.20706 -35935.31 -37307.764 -44806.329 -445.05529 -3080.5881 5858.4531 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 777378 ave 777378 max 777378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 777378 Ave neighs/atom = 514.13889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7897149 -8.9975153 -30.502889) to (7.7897149 8.9975153 30.502889) with tilt (-0.033102213 0.64053389 -1.2063194) triclinic box = (-7.7897149 -8.9997541 -30.502889) to (7.7897149 8.9997541 30.502889) with tilt (-0.033102213 0.64053389 -1.2063194) triclinic box = (-7.7897149 -8.9997541 -30.510478) to (7.7897149 8.9997541 30.510478) with tilt (-0.033102213 0.64053389 -1.2063194) triclinic box = (-7.7897149 -8.9997541 -30.510478) to (7.7897149 8.9997541 30.510478) with tilt (-0.033110449 0.64053389 -1.2063194) triclinic box = (-7.7897149 -8.9997541 -30.510478) to (7.7897149 8.9997541 30.510478) with tilt (-0.033110449 0.64069326 -1.2063194) triclinic box = (-7.7897149 -8.9997541 -30.510478) to (7.7897149 8.9997541 30.510478) with tilt (-0.033110449 0.64069326 -1.2066196) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29164868 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028737702 estimated relative force accuracy = 8.6542736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 18598 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0.31003763 -7.0771121 -38229.644 -39656.458 -47075.543 -487.82293 -3087.8529 5992.9811 -163.20208 -37729.725 -39137.881 -46459.949 -481.4438 -3047.4739 5914.6125 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 776676 ave 776676 max 776676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776676 Ave neighs/atom = 513.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 166.11999843374832153 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-7.7451469 -8.9997541 -30.510478) to (7.7451469 8.9997541 30.510478) with tilt (-0.033110449 0.64069326 -1.2066196) triclinic box = (-7.7451469 -8.948263 -30.510478) to (7.7451469 8.948263 30.510478) with tilt (-0.033110449 0.64069326 -1.2066196) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.033110449 0.64069326 -1.2066196) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.64069326 -1.2066196) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.63702761 -1.2066196) triclinic box = (-7.7451469 -8.948263 -30.335916) to (7.7451469 8.948263 30.335916) with tilt (-0.032921011 0.63702761 -1.1997161) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194249 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028284567 estimated relative force accuracy = 8.5178133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 18598 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18598 0 -7.0796608 4081.5108 3485.5767 -8072.0508 367.47411 -3873.8418 4672.6792 -163.26086 4028.138 3439.9967 -7966.4947 362.66875 -3823.1846 4611.5759 18667 0 -7.0797734 27.677085 55.932912 30.180812 -0.73252192 -348.86807 160.71033 -163.26345 27.315159 55.201493 29.786146 -0.72294292 -344.30601 158.60877 Loop time of 2.86166 on 1 procs for 69 steps with 1512 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 = -163.260857490115 -163.263454421132 -163.263454421132 Force two-norm initial, final = 2383.6224 29.623281 Force max component initial, final = 1954.1847 21.598668 Final line search alpha, max atom move = 1.4389458e-08 3.1079313e-07 Iterations, force evaluations = 69 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 47.15 Bond | 0.088993 | 0.088993 | 0.088993 | 0.0 | 3.11 Kspace | 0.54688 | 0.54688 | 0.54688 | 0.0 | 19.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038753 | 0.0038753 | 0.0038753 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00053723 | 0.00053723 | 0.00053723 | 0.0 | 0.02 Other | | 0.872 | | | 30.47 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789786 ave 789786 max 789786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789786 Ave neighs/atom = 522.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192909 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028319181 estimated relative force accuracy = 8.5282371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 18667 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 18667 0.12984586 -7.0797734 27.638205 55.67445 30.052462 -0.7285075 -348.91951 160.61102 -163.26345 27.276787 54.94641 29.659474 -0.718981 -344.35679 158.51075 19000 0.00039384623 -7.0799127 -1096.0174 -1768.0319 -11584.969 253.9722 -3468.0771 4530.605 -163.26667 -1081.6851 -1744.9119 -11433.476 250.65108 -3422.726 4471.3595 19019 0.00038036294 -7.0799128 -1096.5744 -1767.4282 -11584.726 257.11553 -3467.5614 4537.7605 -163.26667 -1082.2348 -1744.316 -11433.235 253.7533 -3422.217 4478.4215 Loop time of 8.14959 on 1 procs for 352 steps with 1512 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 = -163.263454390944 -163.266669481065 -163.266669655949 Force two-norm initial, final = 68.264566 0.23019181 Force max component initial, final = 2.9943166 0.0087713779 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 352 354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5578 | 5.5578 | 5.5578 | 0.0 | 68.20 Bond | 0.32741 | 0.32741 | 0.32741 | 0.0 | 4.02 Kspace | 2.2376 | 2.2376 | 2.2376 | 0.0 | 27.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015968 | 0.015968 | 0.015968 | 0.0 | 0.20 Output | 4.739e-05 | 4.739e-05 | 4.739e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01074 | | | 0.13 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789828 ave 789828 max 789828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789828 Ave neighs/atom = 522.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-7.7122218 -8.9550345 -30.284224) to (7.7122218 8.9550345 30.284224) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7122218 -8.9102593 -30.284224) to (7.7122218 8.9102593 30.284224) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7122218 -8.9102593 -30.132803) to (7.7122218 8.9102593 30.132803) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7122218 -8.9102593 -30.132803) to (7.7122218 8.9102593 30.132803) with tilt (-0.033631323 0.55879877 -1.1014649) triclinic box = (-7.7122218 -8.9102593 -30.132803) to (7.7122218 8.9102593 30.132803) with tilt (-0.033631323 0.55600478 -1.1014649) triclinic box = (-7.7122218 -8.9102593 -30.132803) to (7.7122218 8.9102593 30.132803) with tilt (-0.033631323 0.55600478 -1.0959576) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218516 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027929564 estimated relative force accuracy = 8.4109051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.30940592 -7.0785218 36549.398 36608.358 23138.969 1009.0156 -4158.5832 3357.9635 -163.23459 36071.451 36129.64 22836.387 995.82101 -4104.2025 3314.0523 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800454 ave 800454 max 800454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800454 Ave neighs/atom = 529.40079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7141596 -8.9102593 -30.132803) to (7.7141596 8.9102593 30.132803) with tilt (-0.033631323 0.55600478 -1.0959576) triclinic box = (-7.7141596 -8.912498 -30.132803) to (7.7141596 8.912498 30.132803) with tilt (-0.033631323 0.55600478 -1.0959576) triclinic box = (-7.7141596 -8.912498 -30.140374) to (7.7141596 8.912498 30.140374) with tilt (-0.033631323 0.55600478 -1.0959576) triclinic box = (-7.7141596 -8.912498 -30.140374) to (7.7141596 8.912498 30.140374) with tilt (-0.033639773 0.55600478 -1.0959576) triclinic box = (-7.7141596 -8.912498 -30.140374) to (7.7141596 8.912498 30.140374) with tilt (-0.033639773 0.55614448 -1.0959576) triclinic box = (-7.7141596 -8.912498 -30.140374) to (7.7141596 8.912498 30.140374) with tilt (-0.033639773 0.55614448 -1.096233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29217234 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027948943 estimated relative force accuracy = 8.4167411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.29395753 -7.0786818 34647.622 34670.318 21384.519 971.1536 -4123.5561 3417.4312 -163.23828 34194.544 34216.943 21104.88 958.45409 -4069.6334 3372.7423 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800004 ave 800004 max 800004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800004 Ave neighs/atom = 529.10317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7160973 -8.912498 -30.140374) to (7.7160973 8.912498 30.140374) with tilt (-0.033639773 0.55614448 -1.096233) triclinic box = (-7.7160973 -8.9147368 -30.140374) to (7.7160973 8.9147368 30.140374) with tilt (-0.033639773 0.55614448 -1.096233) triclinic box = (-7.7160973 -8.9147368 -30.147945) to (7.7160973 8.9147368 30.147945) with tilt (-0.033639773 0.55614448 -1.096233) triclinic box = (-7.7160973 -8.9147368 -30.147945) to (7.7160973 8.9147368 30.147945) with tilt (-0.033648223 0.55614448 -1.096233) triclinic box = (-7.7160973 -8.9147368 -30.147945) to (7.7160973 8.9147368 30.147945) with tilt (-0.033648223 0.55628418 -1.096233) triclinic box = (-7.7160973 -8.9147368 -30.147945) to (7.7160973 8.9147368 30.147945) with tilt (-0.033648223 0.55628418 -1.0965084) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215952 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027968332 estimated relative force accuracy = 8.4225803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.27850745 -7.0788323 32747.842 32734.281 19631.985 933.28995 -4088.5585 3476.8995 -163.24175 32319.607 32306.223 19375.263 921.08557 -4035.0935 3431.433 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799428 ave 799428 max 799428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799428 Ave neighs/atom = 528.72222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7180351 -8.9147368 -30.147945) to (7.7180351 8.9147368 30.147945) with tilt (-0.033648223 0.55628418 -1.0965084) triclinic box = (-7.7180351 -8.9169756 -30.147945) to (7.7180351 8.9169756 30.147945) with tilt (-0.033648223 0.55628418 -1.0965084) triclinic box = (-7.7180351 -8.9169756 -30.155516) to (7.7180351 8.9169756 30.155516) with tilt (-0.033648223 0.55628418 -1.0965084) triclinic box = (-7.7180351 -8.9169756 -30.155516) to (7.7180351 8.9169756 30.155516) with tilt (-0.033656674 0.55628418 -1.0965084) triclinic box = (-7.7180351 -8.9169756 -30.155516) to (7.7180351 8.9169756 30.155516) with tilt (-0.033656674 0.55642388 -1.0965084) triclinic box = (-7.7180351 -8.9169756 -30.155516) to (7.7180351 8.9169756 30.155516) with tilt (-0.033656674 0.55642388 -1.0967837) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921467 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027987733 estimated relative force accuracy = 8.4284226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.26305595 -7.0789733 30850.293 30800.319 17881.372 895.40351 -4053.6404 3536.319 -163.245 30446.872 30397.552 17647.543 883.69456 -4000.632 3490.0755 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798798 ave 798798 max 798798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798798 Ave neighs/atom = 528.30556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7199728 -8.9169756 -30.155516) to (7.7199728 8.9169756 30.155516) with tilt (-0.033656674 0.55642388 -1.0967837) triclinic box = (-7.7199728 -8.9192143 -30.155516) to (7.7199728 8.9192143 30.155516) with tilt (-0.033656674 0.55642388 -1.0967837) triclinic box = (-7.7199728 -8.9192143 -30.163087) to (7.7199728 8.9192143 30.163087) with tilt (-0.033656674 0.55642388 -1.0967837) triclinic box = (-7.7199728 -8.9192143 -30.163087) to (7.7199728 8.9192143 30.163087) with tilt (-0.033665124 0.55642388 -1.0967837) triclinic box = (-7.7199728 -8.9192143 -30.163087) to (7.7199728 8.9192143 30.163087) with tilt (-0.033665124 0.55656358 -1.0967837) triclinic box = (-7.7199728 -8.9192143 -30.163087) to (7.7199728 8.9192143 30.163087) with tilt (-0.033665124 0.55656358 -1.0970591) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29213389 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028007144 estimated relative force accuracy = 8.4342683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.24760208 -7.0791048 28954.753 28868.302 16132.696 857.65678 -4018.8286 3595.5668 -163.24804 28576.119 28490.798 15921.733 846.44143 -3966.2754 3548.5485 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798162 ave 798162 max 798162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798162 Ave neighs/atom = 527.88492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7219105 -8.9192143 -30.163087) to (7.7219105 8.9192143 30.163087) with tilt (-0.033665124 0.55656358 -1.0970591) triclinic box = (-7.7219105 -8.9214531 -30.163087) to (7.7219105 8.9214531 30.163087) with tilt (-0.033665124 0.55656358 -1.0970591) triclinic box = (-7.7219105 -8.9214531 -30.170658) to (7.7219105 8.9214531 30.170658) with tilt (-0.033665124 0.55656358 -1.0970591) triclinic box = (-7.7219105 -8.9214531 -30.170658) to (7.7219105 8.9214531 30.170658) with tilt (-0.033673574 0.55656358 -1.0970591) triclinic box = (-7.7219105 -8.9214531 -30.170658) to (7.7219105 8.9214531 30.170658) with tilt (-0.033673574 0.55670328 -1.0970591) triclinic box = (-7.7219105 -8.9214531 -30.170658) to (7.7219105 8.9214531 30.170658) with tilt (-0.033673574 0.55670328 -1.0973345) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212108 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028026566 estimated relative force accuracy = 8.4401171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.23214694 -7.079227 27061.105 26938.446 14385.892 819.96397 -3983.9584 3654.8643 -163.25086 26707.234 26586.179 14197.772 809.24152 -3931.8612 3607.0706 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797706 ave 797706 max 797706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797706 Ave neighs/atom = 527.58333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7238483 -8.9214531 -30.170658) to (7.7238483 8.9214531 30.170658) with tilt (-0.033673574 0.55670328 -1.0973345) triclinic box = (-7.7238483 -8.9236918 -30.170658) to (7.7238483 8.9236918 30.170658) with tilt (-0.033673574 0.55670328 -1.0973345) triclinic box = (-7.7238483 -8.9236918 -30.178229) to (7.7238483 8.9236918 30.178229) with tilt (-0.033673574 0.55670328 -1.0973345) triclinic box = (-7.7238483 -8.9236918 -30.178229) to (7.7238483 8.9236918 30.178229) with tilt (-0.033682024 0.55670328 -1.0973345) triclinic box = (-7.7238483 -8.9236918 -30.178229) to (7.7238483 8.9236918 30.178229) with tilt (-0.033682024 0.55684298 -1.0973345) triclinic box = (-7.7238483 -8.9236918 -30.178229) to (7.7238483 8.9236918 30.178229) with tilt (-0.033682024 0.55684298 -1.0976098) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29210827 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028045999 estimated relative force accuracy = 8.4459692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.21669028 -7.0793394 25169.819 25010.55 12641.026 782.16386 -3949.1251 3714.1013 -163.25345 24840.68 24683.493 12475.723 771.93571 -3897.4835 3665.533 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797346 ave 797346 max 797346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797346 Ave neighs/atom = 527.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.725786 -8.9236918 -30.178229) to (7.725786 8.9236918 30.178229) with tilt (-0.033682024 0.55684298 -1.0976098) triclinic box = (-7.725786 -8.9259306 -30.178229) to (7.725786 8.9259306 30.178229) with tilt (-0.033682024 0.55684298 -1.0976098) triclinic box = (-7.725786 -8.9259306 -30.1858) to (7.725786 8.9259306 30.1858) with tilt (-0.033682024 0.55684298 -1.0976098) triclinic box = (-7.725786 -8.9259306 -30.1858) to (7.725786 8.9259306 30.1858) with tilt (-0.033690474 0.55684298 -1.0976098) triclinic box = (-7.725786 -8.9259306 -30.1858) to (7.725786 8.9259306 30.1858) with tilt (-0.033690474 0.55698268 -1.0976098) triclinic box = (-7.725786 -8.9259306 -30.1858) to (7.725786 8.9259306 30.1858) with tilt (-0.033690474 0.55698268 -1.0978852) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209546 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028065442 estimated relative force accuracy = 8.4518245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.20123206 -7.0794424 23280.43 23084.678 10898.231 744.48635 -3914.3763 3773.2614 -163.25582 22975.998 22782.806 10755.717 734.7509 -3863.1891 3723.9195 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14476 ave 14476 max 14476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796734 ave 796734 max 796734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796734 Ave neighs/atom = 526.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7277238 -8.9259306 -30.1858) to (7.7277238 8.9259306 30.1858) with tilt (-0.033690474 0.55698268 -1.0978852) triclinic box = (-7.7277238 -8.9281693 -30.1858) to (7.7277238 8.9281693 30.1858) with tilt (-0.033690474 0.55698268 -1.0978852) triclinic box = (-7.7277238 -8.9281693 -30.193371) to (7.7277238 8.9281693 30.193371) with tilt (-0.033690474 0.55698268 -1.0978852) triclinic box = (-7.7277238 -8.9281693 -30.193371) to (7.7277238 8.9281693 30.193371) with tilt (-0.033698924 0.55698268 -1.0978852) triclinic box = (-7.7277238 -8.9281693 -30.193371) to (7.7277238 8.9281693 30.193371) with tilt (-0.033698924 0.55712238 -1.0978852) triclinic box = (-7.7277238 -8.9281693 -30.193371) to (7.7277238 8.9281693 30.193371) with tilt (-0.033698924 0.55712238 -1.0981606) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29208265 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028084896 estimated relative force accuracy = 8.457683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.18577321 -7.0795358 21393.052 21160.912 9157.3809 706.89716 -3879.6924 3832.4629 -163.25797 21113.301 20884.197 9037.6323 697.65325 -3828.9587 3782.3468 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796182 ave 796182 max 796182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796182 Ave neighs/atom = 526.5754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7296615 -8.9281693 -30.193371) to (7.7296615 8.9281693 30.193371) with tilt (-0.033698924 0.55712238 -1.0981606) triclinic box = (-7.7296615 -8.9304081 -30.193371) to (7.7296615 8.9304081 30.193371) with tilt (-0.033698924 0.55712238 -1.0981606) triclinic box = (-7.7296615 -8.9304081 -30.200943) to (7.7296615 8.9304081 30.200943) with tilt (-0.033698924 0.55712238 -1.0981606) triclinic box = (-7.7296615 -8.9304081 -30.200943) to (7.7296615 8.9304081 30.200943) with tilt (-0.033707374 0.55712238 -1.0981606) triclinic box = (-7.7296615 -8.9304081 -30.200943) to (7.7296615 8.9304081 30.200943) with tilt (-0.033707374 0.55726208 -1.0981606) triclinic box = (-7.7296615 -8.9304081 -30.200943) to (7.7296615 8.9304081 30.200943) with tilt (-0.033707374 0.55726208 -1.0984359) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206984 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028104361 estimated relative force accuracy = 8.4635448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.17031153 -7.0796198 19507.692 19239.042 7418.3931 669.26089 -3845.0815 3891.5392 -163.25991 19252.595 18987.458 7321.3848 660.50914 -3794.8004 3840.6506 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14431 ave 14431 max 14431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795618 ave 795618 max 795618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795618 Ave neighs/atom = 526.20238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7315993 -8.9304081 -30.200943) to (7.7315993 8.9304081 30.200943) with tilt (-0.033707374 0.55726208 -1.0984359) triclinic box = (-7.7315993 -8.9326469 -30.200943) to (7.7315993 8.9326469 30.200943) with tilt (-0.033707374 0.55726208 -1.0984359) triclinic box = (-7.7315993 -8.9326469 -30.208514) to (7.7315993 8.9326469 30.208514) with tilt (-0.033707374 0.55726208 -1.0984359) triclinic box = (-7.7315993 -8.9326469 -30.208514) to (7.7315993 8.9326469 30.208514) with tilt (-0.033715824 0.55726208 -1.0984359) triclinic box = (-7.7315993 -8.9326469 -30.208514) to (7.7315993 8.9326469 30.208514) with tilt (-0.033715824 0.55740178 -1.0984359) triclinic box = (-7.7315993 -8.9326469 -30.208514) to (7.7315993 8.9326469 30.208514) with tilt (-0.033715824 0.55740178 -1.0987113) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29205704 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028123836 estimated relative force accuracy = 8.4694098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.1548488 -7.0796939 17624.45 17319.46 5681.5645 631.50813 -3810.441 3950.5961 -163.26162 17393.98 17092.978 5607.2682 623.25006 -3760.6129 3898.9352 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795132 ave 795132 max 795132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795132 Ave neighs/atom = 525.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.733537 -8.9326469 -30.208514) to (7.733537 8.9326469 30.208514) with tilt (-0.033715824 0.55740178 -1.0987113) triclinic box = (-7.733537 -8.9348856 -30.208514) to (7.733537 8.9348856 30.208514) with tilt (-0.033715824 0.55740178 -1.0987113) triclinic box = (-7.733537 -8.9348856 -30.216085) to (7.733537 8.9348856 30.216085) with tilt (-0.033715824 0.55740178 -1.0987113) triclinic box = (-7.733537 -8.9348856 -30.216085) to (7.733537 8.9348856 30.216085) with tilt (-0.033724274 0.55740178 -1.0987113) triclinic box = (-7.733537 -8.9348856 -30.216085) to (7.733537 8.9348856 30.216085) with tilt (-0.033724274 0.55754148 -1.0987113) triclinic box = (-7.733537 -8.9348856 -30.216085) to (7.733537 8.9348856 30.216085) with tilt (-0.033724274 0.55754148 -1.0989867) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29204424 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028143323 estimated relative force accuracy = 8.475278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.13938318 -7.0797585 15743.271 15401.62 3946.4932 594.00058 -3775.8695 4009.5375 -163.26311 15537.401 15200.217 3894.886 586.23299 -3726.4934 3957.1058 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794718 ave 794718 max 794718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794718 Ave neighs/atom = 525.60714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7354748 -8.9348856 -30.216085) to (7.7354748 8.9348856 30.216085) with tilt (-0.033724274 0.55754148 -1.0989867) triclinic box = (-7.7354748 -8.9371244 -30.216085) to (7.7354748 8.9371244 30.216085) with tilt (-0.033724274 0.55754148 -1.0989867) triclinic box = (-7.7354748 -8.9371244 -30.223656) to (7.7354748 8.9371244 30.223656) with tilt (-0.033724274 0.55754148 -1.0989867) triclinic box = (-7.7354748 -8.9371244 -30.223656) to (7.7354748 8.9371244 30.223656) with tilt (-0.033732724 0.55754148 -1.0989867) triclinic box = (-7.7354748 -8.9371244 -30.223656) to (7.7354748 8.9371244 30.223656) with tilt (-0.033732724 0.55768117 -1.0989867) triclinic box = (-7.7354748 -8.9371244 -30.223656) to (7.7354748 8.9371244 30.223656) with tilt (-0.033732724 0.55768117 -1.099262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29203144 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028162819 estimated relative force accuracy = 8.4811494e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.12391638 -7.0798136 13864.098 13485.97 2213.2628 556.43743 -3741.4691 4068.4056 -163.26438 13682.8 13309.618 2184.3205 549.16104 -3692.5429 4015.2042 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14391 ave 14391 max 14391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794052 ave 794052 max 794052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794052 Ave neighs/atom = 525.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7374125 -8.9371244 -30.223656) to (7.7374125 8.9371244 30.223656) with tilt (-0.033732724 0.55768117 -1.099262) triclinic box = (-7.7374125 -8.9393631 -30.223656) to (7.7374125 8.9393631 30.223656) with tilt (-0.033732724 0.55768117 -1.099262) triclinic box = (-7.7374125 -8.9393631 -30.231227) to (7.7374125 8.9393631 30.231227) with tilt (-0.033732724 0.55768117 -1.099262) triclinic box = (-7.7374125 -8.9393631 -30.231227) to (7.7374125 8.9393631 30.231227) with tilt (-0.033741174 0.55768117 -1.099262) triclinic box = (-7.7374125 -8.9393631 -30.231227) to (7.7374125 8.9393631 30.231227) with tilt (-0.033741174 0.55782087 -1.099262) triclinic box = (-7.7374125 -8.9393631 -30.231227) to (7.7374125 8.9393631 30.231227) with tilt (-0.033741174 0.55782087 -1.0995374) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201864 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028182327 estimated relative force accuracy = 8.4870241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.1084483 -7.0798592 11986.941 11572.477 481.85358 518.77714 -3707.0699 4127.2711 -163.26543 11830.191 11421.147 475.55251 511.99323 -3658.5936 4073.2999 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793416 ave 793416 max 793416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793416 Ave neighs/atom = 524.74603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7393502 -8.9393631 -30.231227) to (7.7393502 8.9393631 30.231227) with tilt (-0.033741174 0.55782087 -1.0995374) triclinic box = (-7.7393502 -8.9416019 -30.231227) to (7.7393502 8.9416019 30.231227) with tilt (-0.033741174 0.55782087 -1.0995374) triclinic box = (-7.7393502 -8.9416019 -30.238798) to (7.7393502 8.9416019 30.238798) with tilt (-0.033741174 0.55782087 -1.0995374) triclinic box = (-7.7393502 -8.9416019 -30.238798) to (7.7393502 8.9416019 30.238798) with tilt (-0.033749624 0.55782087 -1.0995374) triclinic box = (-7.7393502 -8.9416019 -30.238798) to (7.7393502 8.9416019 30.238798) with tilt (-0.033749624 0.55796057 -1.0995374) triclinic box = (-7.7393502 -8.9416019 -30.238798) to (7.7393502 8.9416019 30.238798) with tilt (-0.033749624 0.55796057 -1.0998128) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200584 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028201845 estimated relative force accuracy = 8.492902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.092978253 -7.0798957 10111.658 9660.7548 -1247.6614 481.25928 -3672.7196 4186.0787 -163.26627 9979.4303 9534.4237 -1231.346 474.96598 -3624.6924 4131.3385 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14346 ave 14346 max 14346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792930 ave 792930 max 792930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792930 Ave neighs/atom = 524.4246 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741288 -8.9416019 -30.238798) to (7.741288 8.9416019 30.238798) with tilt (-0.033749624 0.55796057 -1.0998128) triclinic box = (-7.741288 -8.9438407 -30.238798) to (7.741288 8.9438407 30.238798) with tilt (-0.033749624 0.55796057 -1.0998128) triclinic box = (-7.741288 -8.9438407 -30.246369) to (7.741288 8.9438407 30.246369) with tilt (-0.033749624 0.55796057 -1.0998128) triclinic box = (-7.741288 -8.9438407 -30.246369) to (7.741288 8.9438407 30.246369) with tilt (-0.033758075 0.55796057 -1.0998128) triclinic box = (-7.741288 -8.9438407 -30.246369) to (7.741288 8.9438407 30.246369) with tilt (-0.033758075 0.55810027 -1.0998128) triclinic box = (-7.741288 -8.9438407 -30.246369) to (7.741288 8.9438407 30.246369) with tilt (-0.033758075 0.55810027 -1.1000881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29199304 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028221375 estimated relative force accuracy = 8.4987831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.077506192 -7.0799225 8238.4652 7750.941 -2975.324 443.81824 -3638.4272 4244.8029 -163.26689 8130.733 7649.584 -2936.4165 438.01455 -3590.8485 4189.2948 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14322 ave 14322 max 14322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792264 ave 792264 max 792264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792264 Ave neighs/atom = 523.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7432257 -8.9438407 -30.246369) to (7.7432257 8.9438407 30.246369) with tilt (-0.033758075 0.55810027 -1.1000881) triclinic box = (-7.7432257 -8.9460794 -30.246369) to (7.7432257 8.9460794 30.246369) with tilt (-0.033758075 0.55810027 -1.1000881) triclinic box = (-7.7432257 -8.9460794 -30.25394) to (7.7432257 8.9460794 30.25394) with tilt (-0.033758075 0.55810027 -1.1000881) triclinic box = (-7.7432257 -8.9460794 -30.25394) to (7.7432257 8.9460794 30.25394) with tilt (-0.033766525 0.55810027 -1.1000881) triclinic box = (-7.7432257 -8.9460794 -30.25394) to (7.7432257 8.9460794 30.25394) with tilt (-0.033766525 0.55823997 -1.1000881) triclinic box = (-7.7432257 -8.9460794 -30.25394) to (7.7432257 8.9460794 30.25394) with tilt (-0.033766525 0.55823997 -1.1003635) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198025 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028240914 estimated relative force accuracy = 8.5046675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.062032478 -7.07994 6367.2286 5843.2204 -4701.0334 406.4075 -3604.1237 4303.5104 -163.2673 6283.966 5766.8102 -4639.5592 401.09302 -3556.9935 4247.2346 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14277 ave 14277 max 14277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791694 ave 791694 max 791694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791694 Ave neighs/atom = 523.60714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7451635 -8.9460794 -30.25394) to (7.7451635 8.9460794 30.25394) with tilt (-0.033766525 0.55823997 -1.1003635) triclinic box = (-7.7451635 -8.9483182 -30.25394) to (7.7451635 8.9483182 30.25394) with tilt (-0.033766525 0.55823997 -1.1003635) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033766525 0.55823997 -1.1003635) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.55823997 -1.1003635) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.55837967 -1.1003635) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.55837967 -1.1006389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196746 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260465 estimated relative force accuracy = 8.510555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.046558326 -7.0799477 4497.9325 3937.6362 -6424.7255 369.14061 -3569.8817 4362.2349 -163.26747 4439.1142 3886.1447 -6340.711 364.31345 -3523.1993 4305.1911 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791190 ave 791190 max 791190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791190 Ave neighs/atom = 523.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7471012 -8.9483182 -30.261511) to (7.7471012 8.9483182 30.261511) with tilt (-0.033774975 0.55837967 -1.1006389) triclinic box = (-7.7471012 -8.9505569 -30.261511) to (7.7471012 8.9505569 30.261511) with tilt (-0.033774975 0.55837967 -1.1006389) triclinic box = (-7.7471012 -8.9505569 -30.269082) to (7.7471012 8.9505569 30.269082) with tilt (-0.033774975 0.55837967 -1.1006389) triclinic box = (-7.7471012 -8.9505569 -30.269082) to (7.7471012 8.9505569 30.269082) with tilt (-0.033783425 0.55837967 -1.1006389) triclinic box = (-7.7471012 -8.9505569 -30.269082) to (7.7471012 8.9505569 30.269082) with tilt (-0.033783425 0.55851937 -1.1006389) triclinic box = (-7.7471012 -8.9505569 -30.269082) to (7.7471012 8.9505569 30.269082) with tilt (-0.033783425 0.55851937 -1.1009142) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29195467 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028280026 estimated relative force accuracy = 8.5164458e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.031081202 -7.0799456 2630.9148 2033.9371 -8146.5758 331.91625 -3535.6624 4420.8406 -163.26743 2596.511 2007.3398 -8040.0452 327.57587 -3489.4274 4363.0304 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790638 ave 790638 max 790638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790638 Ave neighs/atom = 522.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749039 -8.9505569 -30.269082) to (7.749039 8.9505569 30.269082) with tilt (-0.033783425 0.55851937 -1.1009142) triclinic box = (-7.749039 -8.9527957 -30.269082) to (7.749039 8.9527957 30.269082) with tilt (-0.033783425 0.55851937 -1.1009142) triclinic box = (-7.749039 -8.9527957 -30.276653) to (7.749039 8.9527957 30.276653) with tilt (-0.033783425 0.55851937 -1.1009142) triclinic box = (-7.749039 -8.9527957 -30.276653) to (7.749039 8.9527957 30.276653) with tilt (-0.033791875 0.55851937 -1.1009142) triclinic box = (-7.749039 -8.9527957 -30.276653) to (7.749039 8.9527957 30.276653) with tilt (-0.033791875 0.55865907 -1.1009142) triclinic box = (-7.749039 -8.9527957 -30.276653) to (7.749039 8.9527957 30.276653) with tilt (-0.033791875 0.55865907 -1.1011896) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194188 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028299598 estimated relative force accuracy = 8.5223399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.015603281 -7.0799342 766.06146 132.16542 -9866.6091 294.59979 -3501.5329 4479.3123 -163.26716 756.04388 130.43712 -9737.5861 290.74738 -3455.7443 4420.7375 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790212 ave 790212 max 790212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790212 Ave neighs/atom = 522.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7509767 -8.9527957 -30.276653) to (7.7509767 8.9527957 30.276653) with tilt (-0.033791875 0.55865907 -1.1011896) triclinic box = (-7.7509767 -8.9550345 -30.276653) to (7.7509767 8.9550345 30.276653) with tilt (-0.033791875 0.55865907 -1.1011896) triclinic box = (-7.7509767 -8.9550345 -30.284224) to (7.7509767 8.9550345 30.284224) with tilt (-0.033791875 0.55865907 -1.1011896) triclinic box = (-7.7509767 -8.9550345 -30.284224) to (7.7509767 8.9550345 30.284224) with tilt (-0.033800325 0.55865907 -1.1011896) triclinic box = (-7.7509767 -8.9550345 -30.284224) to (7.7509767 8.9550345 30.284224) with tilt (-0.033800325 0.55879877 -1.1011896) triclinic box = (-7.7509767 -8.9550345 -30.284224) to (7.7509767 8.9550345 30.284224) with tilt (-0.033800325 0.55879877 -1.1014649) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192909 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028319181 estimated relative force accuracy = 8.5282371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.00038036294 -7.0799128 -1096.5744 -1767.4282 -11584.726 257.11553 -3467.5614 4537.7605 -163.26667 -1082.2348 -1744.316 -11433.235 253.7533 -3422.217 4478.4215 Loop time of 8.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789804 ave 789804 max 789804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789804 Ave neighs/atom = 522.35714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7529145 -8.9550345 -30.284224) to (7.7529145 8.9550345 30.284224) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7529145 -8.9572732 -30.284224) to (7.7529145 8.9572732 30.284224) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7529145 -8.9572732 -30.291795) to (7.7529145 8.9572732 30.291795) with tilt (-0.033800325 0.55879877 -1.1014649) triclinic box = (-7.7529145 -8.9572732 -30.291795) to (7.7529145 8.9572732 30.291795) with tilt (-0.033808775 0.55879877 -1.1014649) triclinic box = (-7.7529145 -8.9572732 -30.291795) to (7.7529145 8.9572732 30.291795) with tilt (-0.033808775 0.55893847 -1.1014649) triclinic box = (-7.7529145 -8.9572732 -30.291795) to (7.7529145 8.9572732 30.291795) with tilt (-0.033808775 0.55893847 -1.1017403) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191631 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028338774 estimated relative force accuracy = 8.5341376e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.015606172 -7.0798827 -2957.794 -3665.3078 -13301.034 219.89506 -3433.5829 4596.1861 -163.26597 -2919.1157 -3617.3776 -13127.1 217.01955 -3388.6828 4536.083 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789318 ave 789318 max 789318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789318 Ave neighs/atom = 522.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7548522 -8.9572732 -30.291795) to (7.7548522 8.9572732 30.291795) with tilt (-0.033808775 0.55893847 -1.1017403) triclinic box = (-7.7548522 -8.959512 -30.291795) to (7.7548522 8.959512 30.291795) with tilt (-0.033808775 0.55893847 -1.1017403) triclinic box = (-7.7548522 -8.959512 -30.299366) to (7.7548522 8.959512 30.299366) with tilt (-0.033808775 0.55893847 -1.1017403) triclinic box = (-7.7548522 -8.959512 -30.299366) to (7.7548522 8.959512 30.299366) with tilt (-0.033817225 0.55893847 -1.1017403) triclinic box = (-7.7548522 -8.959512 -30.299366) to (7.7548522 8.959512 30.299366) with tilt (-0.033817225 0.55907817 -1.1017403) triclinic box = (-7.7548522 -8.959512 -30.299366) to (7.7548522 8.959512 30.299366) with tilt (-0.033817225 0.55907817 -1.1020157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29190353 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028358378 estimated relative force accuracy = 8.5400413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.031089823 -7.0798426 -4816.8718 -5561.0603 -15015.432 182.66752 -3399.6826 4654.6384 -163.26505 -4753.8829 -5488.3398 -14819.079 180.27883 -3355.2258 4593.7709 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 atoms 453.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788802 ave 788802 max 788802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788802 Ave neighs/atom = 521.69444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7567899 -8.959512 -30.299366) to (7.7567899 8.959512 30.299366) with tilt (-0.033817225 0.55907817 -1.1020157) triclinic box = (-7.7567899 -8.9617507 -30.299366) to (7.7567899 8.9617507 30.299366) with tilt (-0.033817225 0.55907817 -1.1020157) triclinic box = (-7.7567899 -8.9617507 -30.306937) to (7.7567899 8.9617507 30.306937) with tilt (-0.033817225 0.55907817 -1.1020157) triclinic box = (-7.7567899 -8.9617507 -30.306937) to (7.7567899 8.9617507 30.306937) with tilt (-0.033825675 0.55907817 -1.1020157) triclinic box = (-7.7567899 -8.9617507 -30.306937) to (7.7567899 8.9617507 30.306937) with tilt (-0.033825675 0.55921787 -1.1020157) triclinic box = (-7.7567899 -8.9617507 -30.306937) to (7.7567899 8.9617507 30.306937) with tilt (-0.033825675 0.55921787 -1.102291) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189074 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028377993 estimated relative force accuracy = 8.5459483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.046574587 -7.0797933 -6674.2059 -7454.7904 -16727.853 145.61052 -3365.8083 4712.9537 -163.26391 -6586.9291 -7357.3061 -16509.107 143.70641 -3321.7946 4651.3237 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788292 ave 788292 max 788292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788292 Ave neighs/atom = 521.35714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7587277 -8.9617507 -30.306937) to (7.7587277 8.9617507 30.306937) with tilt (-0.033825675 0.55921787 -1.102291) triclinic box = (-7.7587277 -8.9639895 -30.306937) to (7.7587277 8.9639895 30.306937) with tilt (-0.033825675 0.55921787 -1.102291) triclinic box = (-7.7587277 -8.9639895 -30.314508) to (7.7587277 8.9639895 30.314508) with tilt (-0.033825675 0.55921787 -1.102291) triclinic box = (-7.7587277 -8.9639895 -30.314508) to (7.7587277 8.9639895 30.314508) with tilt (-0.033834125 0.55921787 -1.102291) triclinic box = (-7.7587277 -8.9639895 -30.314508) to (7.7587277 8.9639895 30.314508) with tilt (-0.033834125 0.55935757 -1.102291) triclinic box = (-7.7587277 -8.9639895 -30.314508) to (7.7587277 8.9639895 30.314508) with tilt (-0.033834125 0.55935757 -1.1025664) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29187796 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028397618 estimated relative force accuracy = 8.5518585e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.062060825 -7.0797346 -8529.6363 -9346.6937 -18438.525 108.55875 -3331.9586 4771.1985 -163.26256 -8418.0965 -9224.4695 -18197.409 107.13916 -3288.3875 4708.8068 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787794 ave 787794 max 787794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787794 Ave neighs/atom = 521.02778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7606654 -8.9639895 -30.314508) to (7.7606654 8.9639895 30.314508) with tilt (-0.033834125 0.55935757 -1.1025664) triclinic box = (-7.7606654 -8.9662282 -30.314508) to (7.7606654 8.9662282 30.314508) with tilt (-0.033834125 0.55935757 -1.1025664) triclinic box = (-7.7606654 -8.9662282 -30.322079) to (7.7606654 8.9662282 30.322079) with tilt (-0.033834125 0.55935757 -1.1025664) triclinic box = (-7.7606654 -8.9662282 -30.322079) to (7.7606654 8.9662282 30.322079) with tilt (-0.033842575 0.55935757 -1.1025664) triclinic box = (-7.7606654 -8.9662282 -30.322079) to (7.7606654 8.9662282 30.322079) with tilt (-0.033842575 0.55949727 -1.1025664) triclinic box = (-7.7606654 -8.9662282 -30.322079) to (7.7606654 8.9662282 30.322079) with tilt (-0.033842575 0.55949727 -1.1028418) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186519 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028417255 estimated relative force accuracy = 8.5577719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.077549319 -7.0796664 -10382.989 -11236.599 -20147.384 71.538035 -3298.1711 4829.3744 -163.26099 -10247.213 -11089.661 -19883.922 70.602551 -3255.0417 4766.2219 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787224 ave 787224 max 787224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787224 Ave neighs/atom = 520.65079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7626032 -8.9662282 -30.322079) to (7.7626032 8.9662282 30.322079) with tilt (-0.033842575 0.55949727 -1.1028418) triclinic box = (-7.7626032 -8.968467 -30.322079) to (7.7626032 8.968467 30.322079) with tilt (-0.033842575 0.55949727 -1.1028418) triclinic box = (-7.7626032 -8.968467 -30.32965) to (7.7626032 8.968467 30.32965) with tilt (-0.033842575 0.55949727 -1.1028418) triclinic box = (-7.7626032 -8.968467 -30.32965) to (7.7626032 8.968467 30.32965) with tilt (-0.033851025 0.55949727 -1.1028418) triclinic box = (-7.7626032 -8.968467 -30.32965) to (7.7626032 8.968467 30.32965) with tilt (-0.033851025 0.55963697 -1.1028418) triclinic box = (-7.7626032 -8.968467 -30.32965) to (7.7626032 8.968467 30.32965) with tilt (-0.033851025 0.55963697 -1.1031171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29185241 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028436902 estimated relative force accuracy = 8.5636885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.093038756 -7.0795887 -12234.394 -13124.391 -21854.318 34.616256 -3264.3801 4887.5429 -163.2592 -12074.408 -12952.767 -21568.535 34.163588 -3221.6927 4823.6298 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786792 ave 786792 max 786792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786792 Ave neighs/atom = 520.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7645409 -8.968467 -30.32965) to (7.7645409 8.968467 30.32965) with tilt (-0.033851025 0.55963697 -1.1031171) triclinic box = (-7.7645409 -8.9707058 -30.32965) to (7.7645409 8.9707058 30.32965) with tilt (-0.033851025 0.55963697 -1.1031171) triclinic box = (-7.7645409 -8.9707058 -30.337222) to (7.7645409 8.9707058 30.337222) with tilt (-0.033851025 0.55963697 -1.1031171) triclinic box = (-7.7645409 -8.9707058 -30.337222) to (7.7645409 8.9707058 30.337222) with tilt (-0.033859475 0.55963697 -1.1031171) triclinic box = (-7.7645409 -8.9707058 -30.337222) to (7.7645409 8.9707058 30.337222) with tilt (-0.033859475 0.55977667 -1.1031171) triclinic box = (-7.7645409 -8.9707058 -30.337222) to (7.7645409 8.9707058 30.337222) with tilt (-0.033859475 0.55977667 -1.1033925) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183964 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028456559 estimated relative force accuracy = 8.5696083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.10853025 -7.0795012 -14083.622 -15010.128 -23559.314 -2.1911414 -3230.6233 4945.6615 -163.25718 -13899.454 -14813.844 -23251.235 -2.1624884 -3188.3773 4880.9884 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786228 ave 786228 max 786228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786228 Ave neighs/atom = 519.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7664787 -8.9707058 -30.337222) to (7.7664787 8.9707058 30.337222) with tilt (-0.033859475 0.55977667 -1.1033925) triclinic box = (-7.7664787 -8.9729445 -30.337222) to (7.7664787 8.9729445 30.337222) with tilt (-0.033859475 0.55977667 -1.1033925) triclinic box = (-7.7664787 -8.9729445 -30.344793) to (7.7664787 8.9729445 30.344793) with tilt (-0.033859475 0.55977667 -1.1033925) triclinic box = (-7.7664787 -8.9729445 -30.344793) to (7.7664787 8.9729445 30.344793) with tilt (-0.033867926 0.55977667 -1.1033925) triclinic box = (-7.7664787 -8.9729445 -30.344793) to (7.7664787 8.9729445 30.344793) with tilt (-0.033867926 0.55991637 -1.1033925) triclinic box = (-7.7664787 -8.9729445 -30.344793) to (7.7664787 8.9729445 30.344793) with tilt (-0.033867926 0.55991637 -1.1036679) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182686 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028476228 estimated relative force accuracy = 8.5755314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.12402141 -7.0794044 -15931.078 -16894.071 -25262.505 -39.077432 -3196.9411 5003.7014 -163.25494 -15722.752 -16673.152 -24932.154 -38.566426 -3155.1355 4938.2693 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14223 ave 14223 max 14223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785634 ave 785634 max 785634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785634 Ave neighs/atom = 519.59921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7684164 -8.9729445 -30.344793) to (7.7684164 8.9729445 30.344793) with tilt (-0.033867926 0.55991637 -1.1036679) triclinic box = (-7.7684164 -8.9751833 -30.344793) to (7.7684164 8.9751833 30.344793) with tilt (-0.033867926 0.55991637 -1.1036679) triclinic box = (-7.7684164 -8.9751833 -30.352364) to (7.7684164 8.9751833 30.352364) with tilt (-0.033867926 0.55991637 -1.1036679) triclinic box = (-7.7684164 -8.9751833 -30.352364) to (7.7684164 8.9751833 30.352364) with tilt (-0.033876376 0.55991637 -1.1036679) triclinic box = (-7.7684164 -8.9751833 -30.352364) to (7.7684164 8.9751833 30.352364) with tilt (-0.033876376 0.56005607 -1.1036679) triclinic box = (-7.7684164 -8.9751833 -30.352364) to (7.7684164 8.9751833 30.352364) with tilt (-0.033876376 0.56005607 -1.1039432) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29181409 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028495907 estimated relative force accuracy = 8.5814577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.13951608 -7.0792981 -17776.514 -18776.046 -26963.758 -75.899565 -3163.3072 5061.6781 -163.25249 -17544.055 -18530.517 -26611.16 -74.907047 -3121.9415 4995.4879 Loop time of 8.61e-07 on 1 procs for 0 steps with 1512 atoms 348.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785226 ave 785226 max 785226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785226 Ave neighs/atom = 519.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7703542 -8.9751833 -30.352364) to (7.7703542 8.9751833 30.352364) with tilt (-0.033876376 0.56005607 -1.1039432) triclinic box = (-7.7703542 -8.977422 -30.352364) to (7.7703542 8.977422 30.352364) with tilt (-0.033876376 0.56005607 -1.1039432) triclinic box = (-7.7703542 -8.977422 -30.359935) to (7.7703542 8.977422 30.359935) with tilt (-0.033876376 0.56005607 -1.1039432) triclinic box = (-7.7703542 -8.977422 -30.359935) to (7.7703542 8.977422 30.359935) with tilt (-0.033884826 0.56005607 -1.1039432) triclinic box = (-7.7703542 -8.977422 -30.359935) to (7.7703542 8.977422 30.359935) with tilt (-0.033884826 0.56019577 -1.1039432) triclinic box = (-7.7703542 -8.977422 -30.359935) to (7.7703542 8.977422 30.359935) with tilt (-0.033884826 0.56019577 -1.1042186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180132 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028515597 estimated relative force accuracy = 8.5873873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.15501215 -7.0791817 -19619.861 -20655.782 -28663.078 -112.65891 -3129.6822 5119.6465 -163.24981 -19363.297 -20385.672 -28288.258 -111.1857 -3088.7562 5052.6983 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784704 ave 784704 max 784704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784704 Ave neighs/atom = 518.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7722919 -8.977422 -30.359935) to (7.7722919 8.977422 30.359935) with tilt (-0.033884826 0.56019577 -1.1042186) triclinic box = (-7.7722919 -8.9796608 -30.359935) to (7.7722919 8.9796608 30.359935) with tilt (-0.033884826 0.56019577 -1.1042186) triclinic box = (-7.7722919 -8.9796608 -30.367506) to (7.7722919 8.9796608 30.367506) with tilt (-0.033884826 0.56019577 -1.1042186) triclinic box = (-7.7722919 -8.9796608 -30.367506) to (7.7722919 8.9796608 30.367506) with tilt (-0.033893276 0.56019577 -1.1042186) triclinic box = (-7.7722919 -8.9796608 -30.367506) to (7.7722919 8.9796608 30.367506) with tilt (-0.033893276 0.56033547 -1.1042186) triclinic box = (-7.7722919 -8.9796608 -30.367506) to (7.7722919 8.9796608 30.367506) with tilt (-0.033893276 0.56033547 -1.104494) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178855 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028535297 estimated relative force accuracy = 8.59332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.17050912 -7.0790564 -21461.448 -22533.841 -30360.678 -149.47572 -3096.2249 5177.5261 -163.24692 -21180.803 -22239.172 -29963.659 -147.52106 -3055.7364 5109.821 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784110 ave 784110 max 784110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784110 Ave neighs/atom = 518.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7742296 -8.9796608 -30.367506) to (7.7742296 8.9796608 30.367506) with tilt (-0.033893276 0.56033547 -1.104494) triclinic box = (-7.7742296 -8.9818996 -30.367506) to (7.7742296 8.9818996 30.367506) with tilt (-0.033893276 0.56033547 -1.104494) triclinic box = (-7.7742296 -8.9818996 -30.375077) to (7.7742296 8.9818996 30.375077) with tilt (-0.033893276 0.56033547 -1.104494) triclinic box = (-7.7742296 -8.9818996 -30.375077) to (7.7742296 8.9818996 30.375077) with tilt (-0.033901726 0.56033547 -1.104494) triclinic box = (-7.7742296 -8.9818996 -30.375077) to (7.7742296 8.9818996 30.375077) with tilt (-0.033901726 0.56047517 -1.104494) triclinic box = (-7.7742296 -8.9818996 -30.375077) to (7.7742296 8.9818996 30.375077) with tilt (-0.033901726 0.56047517 -1.1047693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177579 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028555009 estimated relative force accuracy = 8.599256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.18600827 -7.0789215 -23300.966 -24409.863 -32056.465 -186.18496 -3062.7487 5235.3922 -163.24381 -22996.265 -24090.662 -31637.271 -183.75027 -3022.698 5166.9303 Loop time of 8.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783618 ave 783618 max 783618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783618 Ave neighs/atom = 518.26587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7761674 -8.9818996 -30.375077) to (7.7761674 8.9818996 30.375077) with tilt (-0.033901726 0.56047517 -1.1047693) triclinic box = (-7.7761674 -8.9841383 -30.375077) to (7.7761674 8.9841383 30.375077) with tilt (-0.033901726 0.56047517 -1.1047693) triclinic box = (-7.7761674 -8.9841383 -30.382648) to (7.7761674 8.9841383 30.382648) with tilt (-0.033901726 0.56047517 -1.1047693) triclinic box = (-7.7761674 -8.9841383 -30.382648) to (7.7761674 8.9841383 30.382648) with tilt (-0.033910176 0.56047517 -1.1047693) triclinic box = (-7.7761674 -8.9841383 -30.382648) to (7.7761674 8.9841383 30.382648) with tilt (-0.033910176 0.56061487 -1.1047693) triclinic box = (-7.7761674 -8.9841383 -30.382648) to (7.7761674 8.9841383 30.382648) with tilt (-0.033910176 0.56061487 -1.1050447) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29176302 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028574731 estimated relative force accuracy = 8.6051953e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.20150799 -7.0787772 -25138.611 -26283.999 -33750.436 -222.94204 -3029.3419 5293.0821 -163.24048 -24809.88 -25940.29 -33309.09 -220.02669 -2989.728 5223.8658 Loop time of 9.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783138 ave 783138 max 783138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783138 Ave neighs/atom = 517.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7781051 -8.9841383 -30.382648) to (7.7781051 8.9841383 30.382648) with tilt (-0.033910176 0.56061487 -1.1050447) triclinic box = (-7.7781051 -8.9863771 -30.382648) to (7.7781051 8.9863771 30.382648) with tilt (-0.033910176 0.56061487 -1.1050447) triclinic box = (-7.7781051 -8.9863771 -30.390219) to (7.7781051 8.9863771 30.390219) with tilt (-0.033910176 0.56061487 -1.1050447) triclinic box = (-7.7781051 -8.9863771 -30.390219) to (7.7781051 8.9863771 30.390219) with tilt (-0.033918626 0.56061487 -1.1050447) triclinic box = (-7.7781051 -8.9863771 -30.390219) to (7.7781051 8.9863771 30.390219) with tilt (-0.033918626 0.56075457 -1.1050447) triclinic box = (-7.7781051 -8.9863771 -30.390219) to (7.7781051 8.9863771 30.390219) with tilt (-0.033918626 0.56075457 -1.1053201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175026 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028594463 estimated relative force accuracy = 8.6111377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.21700984 -7.0786231 -26974.204 -28156.248 -35442.446 -259.67498 -2996.0467 5350.7075 -163.23693 -26621.469 -27788.056 -34978.975 -256.27928 -2956.8682 5280.7378 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782634 ave 782634 max 782634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782634 Ave neighs/atom = 517.61508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7800429 -8.9863771 -30.390219) to (7.7800429 8.9863771 30.390219) with tilt (-0.033918626 0.56075457 -1.1053201) triclinic box = (-7.7800429 -8.9886158 -30.390219) to (7.7800429 8.9886158 30.390219) with tilt (-0.033918626 0.56075457 -1.1053201) triclinic box = (-7.7800429 -8.9886158 -30.39779) to (7.7800429 8.9886158 30.39779) with tilt (-0.033918626 0.56075457 -1.1053201) triclinic box = (-7.7800429 -8.9886158 -30.39779) to (7.7800429 8.9886158 30.39779) with tilt (-0.033927076 0.56075457 -1.1053201) triclinic box = (-7.7800429 -8.9886158 -30.39779) to (7.7800429 8.9886158 30.39779) with tilt (-0.033927076 0.56089427 -1.1053201) triclinic box = (-7.7800429 -8.9886158 -30.39779) to (7.7800429 8.9886158 30.39779) with tilt (-0.033927076 0.56089427 -1.1055954) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917375 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028614207 estimated relative force accuracy = 8.6170834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.2325132 -7.0784598 -28807.951 -30026.58 -37132.615 -296.39637 -2962.7839 5408.3177 -163.23316 -28431.237 -29633.931 -36647.042 -292.52047 -2924.0403 5337.5945 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782094 ave 782094 max 782094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782094 Ave neighs/atom = 517.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7819806 -8.9886158 -30.39779) to (7.7819806 8.9886158 30.39779) with tilt (-0.033927076 0.56089427 -1.1055954) triclinic box = (-7.7819806 -8.9908546 -30.39779) to (7.7819806 8.9908546 30.39779) with tilt (-0.033927076 0.56089427 -1.1055954) triclinic box = (-7.7819806 -8.9908546 -30.405361) to (7.7819806 8.9908546 30.405361) with tilt (-0.033927076 0.56089427 -1.1055954) triclinic box = (-7.7819806 -8.9908546 -30.405361) to (7.7819806 8.9908546 30.405361) with tilt (-0.033935526 0.56089427 -1.1055954) triclinic box = (-7.7819806 -8.9908546 -30.405361) to (7.7819806 8.9908546 30.405361) with tilt (-0.033935526 0.56103397 -1.1055954) triclinic box = (-7.7819806 -8.9908546 -30.405361) to (7.7819806 8.9908546 30.405361) with tilt (-0.033935526 0.56103397 -1.1058708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29172474 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028633961 estimated relative force accuracy = 8.6230323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.24801646 -7.0782871 -30639.755 -31895.018 -38821.054 -333.12616 -2929.5897 5465.9052 -163.22918 -30239.087 -31477.935 -38313.401 -328.76995 -2891.2803 5394.429 Loop time of 8.51e-07 on 1 procs for 0 steps with 1512 atoms 352.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781506 ave 781506 max 781506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781506 Ave neighs/atom = 516.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7839184 -8.9908546 -30.405361) to (7.7839184 8.9908546 30.405361) with tilt (-0.033935526 0.56103397 -1.1058708) triclinic box = (-7.7839184 -8.9930933 -30.405361) to (7.7839184 8.9930933 30.405361) with tilt (-0.033935526 0.56103397 -1.1058708) triclinic box = (-7.7839184 -8.9930933 -30.412932) to (7.7839184 8.9930933 30.412932) with tilt (-0.033935526 0.56103397 -1.1058708) triclinic box = (-7.7839184 -8.9930933 -30.412932) to (7.7839184 8.9930933 30.412932) with tilt (-0.033943976 0.56103397 -1.1058708) triclinic box = (-7.7839184 -8.9930933 -30.412932) to (7.7839184 8.9930933 30.412932) with tilt (-0.033943976 0.56117367 -1.1058708) triclinic box = (-7.7839184 -8.9930933 -30.412932) to (7.7839184 8.9930933 30.412932) with tilt (-0.033943976 0.56117367 -1.1061462) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171199 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028653726 estimated relative force accuracy = 8.6289845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.26352313 -7.0781043 -32469.492 -33761.221 -40507.607 -369.74025 -2896.4335 5523.4981 -163.22496 -32044.897 -33319.734 -39977.9 -364.90525 -2858.5576 5451.2688 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780972 ave 780972 max 780972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780972 Ave neighs/atom = 516.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7858561 -8.9930933 -30.412932) to (7.7858561 8.9930933 30.412932) with tilt (-0.033943976 0.56117367 -1.1061462) triclinic box = (-7.7858561 -8.9953321 -30.412932) to (7.7858561 8.9953321 30.412932) with tilt (-0.033943976 0.56117367 -1.1061462) triclinic box = (-7.7858561 -8.9953321 -30.420503) to (7.7858561 8.9953321 30.420503) with tilt (-0.033943976 0.56117367 -1.1061462) triclinic box = (-7.7858561 -8.9953321 -30.420503) to (7.7858561 8.9953321 30.420503) with tilt (-0.033952426 0.56117367 -1.1061462) triclinic box = (-7.7858561 -8.9953321 -30.420503) to (7.7858561 8.9953321 30.420503) with tilt (-0.033952426 0.56131337 -1.1061462) triclinic box = (-7.7858561 -8.9953321 -30.420503) to (7.7858561 8.9953321 30.420503) with tilt (-0.033952426 0.56131337 -1.1064215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169923 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028673502 estimated relative force accuracy = 8.6349399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.27903136 -7.077912 -34297.406 -35625.521 -42192.302 -406.32405 -2863.2978 5580.9167 -163.22053 -33848.907 -35159.655 -41640.564 -401.01066 -2825.8552 5507.9365 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780426 ave 780426 max 780426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780426 Ave neighs/atom = 516.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7877938 -8.9953321 -30.420503) to (7.7877938 8.9953321 30.420503) with tilt (-0.033952426 0.56131337 -1.1064215) triclinic box = (-7.7877938 -8.9975709 -30.420503) to (7.7877938 8.9975709 30.420503) with tilt (-0.033952426 0.56131337 -1.1064215) triclinic box = (-7.7877938 -8.9975709 -30.428074) to (7.7877938 8.9975709 30.428074) with tilt (-0.033952426 0.56131337 -1.1064215) triclinic box = (-7.7877938 -8.9975709 -30.428074) to (7.7877938 8.9975709 30.428074) with tilt (-0.033960876 0.56131337 -1.1064215) triclinic box = (-7.7877938 -8.9975709 -30.428074) to (7.7877938 8.9975709 30.428074) with tilt (-0.033960876 0.56145307 -1.1064215) triclinic box = (-7.7877938 -8.9975709 -30.428074) to (7.7877938 8.9975709 30.428074) with tilt (-0.033960876 0.56145307 -1.1066969) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29168648 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028693288 estimated relative force accuracy = 8.6408985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.29454063 -7.0777099 -36123.263 -37487.866 -43875.15 -442.89428 -2830.1997 5638.2471 -163.21587 -35650.888 -36997.647 -43301.406 -437.10267 -2793.19 5564.5173 Loop time of 7.91e-07 on 1 procs for 0 steps with 1512 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 779652 ave 779652 max 779652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 779652 Ave neighs/atom = 515.64286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7897316 -8.9975709 -30.428074) to (7.7897316 8.9975709 30.428074) with tilt (-0.033960876 0.56145307 -1.1066969) triclinic box = (-7.7897316 -8.9998096 -30.428074) to (7.7897316 8.9998096 30.428074) with tilt (-0.033960876 0.56145307 -1.1066969) triclinic box = (-7.7897316 -8.9998096 -30.435645) to (7.7897316 8.9998096 30.435645) with tilt (-0.033960876 0.56145307 -1.1066969) triclinic box = (-7.7897316 -8.9998096 -30.435645) to (7.7897316 8.9998096 30.435645) with tilt (-0.033969327 0.56145307 -1.1066969) triclinic box = (-7.7897316 -8.9998096 -30.435645) to (7.7897316 8.9998096 30.435645) with tilt (-0.033969327 0.56159277 -1.1066969) triclinic box = (-7.7897316 -8.9998096 -30.435645) to (7.7897316 8.9998096 30.435645) with tilt (-0.033969327 0.56159277 -1.1069723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29167373 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028713085 estimated relative force accuracy = 8.6468603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19019 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0.31005204 -7.0774986 -37947.231 -39348.415 -45556.222 -479.4676 -2797.1591 5695.6068 -163.211 -37451.005 -38833.866 -44960.495 -473.19773 -2760.5814 5621.1269 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 778950 ave 778950 max 778950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 778950 Ave neighs/atom = 515.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 661.51596233645625489 found at scale 0.99924999999999997158 at step number -3 Changing box ... triclinic box = (-7.7451635 -8.9998096 -30.435645) to (7.7451635 8.9998096 30.435645) with tilt (-0.033969327 0.56159277 -1.1069723) triclinic box = (-7.7451635 -8.9483182 -30.435645) to (7.7451635 8.9483182 30.435645) with tilt (-0.033969327 0.56159277 -1.1069723) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033969327 0.56159277 -1.1069723) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.56159277 -1.1069723) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.55837967 -1.1069723) triclinic box = (-7.7451635 -8.9483182 -30.261511) to (7.7451635 8.9483182 30.261511) with tilt (-0.033774975 0.55837967 -1.1006389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196746 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260465 estimated relative force accuracy = 8.510555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 19019 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19019 0 -7.0799477 4497.9325 3937.6362 -6424.7255 369.14061 -3569.8817 4362.2349 -163.26747 4439.1142 3886.1447 -6340.711 364.31345 -3523.1993 4305.1911 19088 0 -7.0800403 47.490869 40.639644 17.831127 0.97232377 -90.383936 22.373843 -163.26961 46.869843 40.10821 17.597954 0.95960896 -89.20201 22.081266 Loop time of 3.06719 on 1 procs for 69 steps with 1512 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 = -163.267473346829 -163.269609410144 -163.269609410144 Force two-norm initial, final = 2154.7566 16.655081 Force max component initial, final = 1551.5708 11.451787 Final line search alpha, max atom move = 3.4110396e-08 3.90625e-07 Iterations, force evaluations = 69 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4446 | 1.4446 | 1.4446 | 0.0 | 47.10 Bond | 0.095312 | 0.095312 | 0.095312 | 0.0 | 3.11 Kspace | 0.588 | 0.588 | 0.588 | 0.0 | 19.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041997 | 0.0041997 | 0.0041997 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00057456 | 0.00057456 | 0.00057456 | 0.0 | 0.02 Other | | 0.9345 | | | 30.47 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14229 ave 14229 max 14229 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791190 ave 791190 max 791190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791190 Ave neighs/atom = 523.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194977 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028300075 estimated relative force accuracy = 8.5224836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 19088 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) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19088 0.11448701 -7.0800403 47.451595 40.150706 17.756416 0.98184863 -90.41935 22.270735 -163.26961 46.831083 39.625666 17.52422 0.96900926 -89.23696 21.979507 19480 0.00042603964 -7.0801537 -871.99707 -1516.0438 -10136.531 262.57558 -3122.2344 4234.2018 -163.27223 -860.5942 -1496.2189 -10003.978 259.14195 -3081.4058 4178.8323 Loop time of 9.06629 on 1 procs for 392 steps with 1512 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 = -163.269609368981 -163.272224817132 -163.272225010091 Force two-norm initial, final = 62.64924 0.2305757 Force max component initial, final = 2.6401331 0.0098247075 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 392 394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1848 | 6.1848 | 6.1848 | 0.0 | 68.22 Bond | 0.36437 | 0.36437 | 0.36437 | 0.0 | 4.02 Kspace | 2.4872 | 2.4872 | 2.4872 | 0.0 | 27.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.012 | | | 0.13 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791310 ave 791310 max 791310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791310 Ave neighs/atom = 523.35317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-7.7124163 -8.9553945 -30.21908) to (7.7124163 8.9553945 30.21908) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.7124163 -8.9106175 -30.21908) to (7.7124163 8.9106175 30.21908) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.7124163 -8.9106175 -30.067984) to (7.7124163 8.9106175 30.067984) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.7124163 -8.9106175 -30.067984) to (7.7124163 8.9106175 30.067984) with tilt (-0.034433987 0.4817542 -1.006194) triclinic box = (-7.7124163 -8.9106175 -30.067984) to (7.7124163 8.9106175 30.067984) with tilt (-0.034433987 0.47934543 -1.006194) triclinic box = (-7.7124163 -8.9106175 -30.067984) to (7.7124163 8.9106175 30.067984) with tilt (-0.034433987 0.47934543 -1.001163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29220579 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027910815 estimated relative force accuracy = 8.4052589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.30943044 -7.0786947 36876.259 36972.893 24686.083 1008.7118 -3799.3602 3043.7188 -163.23858 36394.038 36489.409 24363.27 995.5211 -3749.677 3003.9169 Loop time of 1.062e-06 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.062e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801954 ave 801954 max 801954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801954 Ave neighs/atom = 530.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7143541 -8.9106175 -30.067984) to (7.7143541 8.9106175 30.067984) with tilt (-0.034433987 0.47934543 -1.001163) triclinic box = (-7.7143541 -8.9128563 -30.067984) to (7.7143541 8.9128563 30.067984) with tilt (-0.034433987 0.47934543 -1.001163) triclinic box = (-7.7143541 -8.9128563 -30.075539) to (7.7143541 8.9128563 30.075539) with tilt (-0.034433987 0.47934543 -1.001163) triclinic box = (-7.7143541 -8.9128563 -30.075539) to (7.7143541 8.9128563 30.075539) with tilt (-0.034442639 0.47934543 -1.001163) triclinic box = (-7.7143541 -8.9128563 -30.075539) to (7.7143541 8.9128563 30.075539) with tilt (-0.034442639 0.47946587 -1.001163) triclinic box = (-7.7143541 -8.9128563 -30.075539) to (7.7143541 8.9128563 30.075539) with tilt (-0.034442639 0.47946587 -1.0014145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29219297 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027930176 estimated relative force accuracy = 8.4110895e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.29397798 -7.0788582 34969.309 35029.051 22926.542 971.15777 -3765.0524 3103.7225 -163.24235 34512.025 34570.986 22626.738 958.4582 -3715.8178 3063.136 Loop time of 8.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801414 ave 801414 max 801414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801414 Ave neighs/atom = 530.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7162919 -8.9128563 -30.075539) to (7.7162919 8.9128563 30.075539) with tilt (-0.034442639 0.47946587 -1.0014145) triclinic box = (-7.7162919 -8.9150952 -30.075539) to (7.7162919 8.9150952 30.075539) with tilt (-0.034442639 0.47946587 -1.0014145) triclinic box = (-7.7162919 -8.9150952 -30.083094) to (7.7162919 8.9150952 30.083094) with tilt (-0.034442639 0.47946587 -1.0014145) triclinic box = (-7.7162919 -8.9150952 -30.083094) to (7.7162919 8.9150952 30.083094) with tilt (-0.03445129 0.47946587 -1.0014145) triclinic box = (-7.7162919 -8.9150952 -30.083094) to (7.7162919 8.9150952 30.083094) with tilt (-0.03445129 0.47958631 -1.0014145) triclinic box = (-7.7162919 -8.9150952 -30.083094) to (7.7162919 8.9150952 30.083094) with tilt (-0.03445129 0.47958631 -1.0016661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29218015 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027949548 estimated relative force accuracy = 8.4169233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.27852345 -7.0790124 33064.427 33087.299 21168.861 933.59211 -3730.7676 3163.619 -163.24591 32632.052 32654.625 20892.041 921.38377 -3681.9814 3122.2492 Loop time of 4.649e-06 on 1 procs for 0 steps with 1512 atoms 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.649e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800844 ave 800844 max 800844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800844 Ave neighs/atom = 529.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182297 -8.9150952 -30.083094) to (7.7182297 8.9150952 30.083094) with tilt (-0.03445129 0.47958631 -1.0016661) triclinic box = (-7.7182297 -8.917334 -30.083094) to (7.7182297 8.917334 30.083094) with tilt (-0.03445129 0.47958631 -1.0016661) triclinic box = (-7.7182297 -8.917334 -30.090649) to (7.7182297 8.917334 30.090649) with tilt (-0.03445129 0.47958631 -1.0016661) triclinic box = (-7.7182297 -8.917334 -30.090649) to (7.7182297 8.917334 30.090649) with tilt (-0.034459942 0.47958631 -1.0016661) triclinic box = (-7.7182297 -8.917334 -30.090649) to (7.7182297 8.917334 30.090649) with tilt (-0.034459942 0.47970674 -1.0016661) triclinic box = (-7.7182297 -8.917334 -30.090649) to (7.7182297 8.917334 30.090649) with tilt (-0.034459942 0.47970674 -1.0019176) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29216734 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027968931 estimated relative force accuracy = 8.4227604e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.26306745 -7.0791568 31161.604 31147.605 19413.236 896.01676 -3696.5548 3223.4848 -163.24923 30754.112 30740.296 19159.374 884.29979 -3648.216 3181.3321 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14541 ave 14541 max 14541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800202 ave 800202 max 800202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800202 Ave neighs/atom = 529.23413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7201675 -8.917334 -30.090649) to (7.7201675 8.917334 30.090649) with tilt (-0.034459942 0.47970674 -1.0019176) triclinic box = (-7.7201675 -8.9195729 -30.090649) to (7.7201675 8.9195729 30.090649) with tilt (-0.034459942 0.47970674 -1.0019176) triclinic box = (-7.7201675 -8.9195729 -30.098203) to (7.7201675 8.9195729 30.098203) with tilt (-0.034459942 0.47970674 -1.0019176) triclinic box = (-7.7201675 -8.9195729 -30.098203) to (7.7201675 8.9195729 30.098203) with tilt (-0.034468594 0.47970674 -1.0019176) triclinic box = (-7.7201675 -8.9195729 -30.098203) to (7.7201675 8.9195729 30.098203) with tilt (-0.034468594 0.47982718 -1.0019176) triclinic box = (-7.7201675 -8.9195729 -30.098203) to (7.7201675 8.9195729 30.098203) with tilt (-0.034468594 0.47982718 -1.0021692) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29215453 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00027988324 estimated relative force accuracy = 8.4286007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.24760939 -7.0792921 29260.764 29209.896 17659.511 858.54424 -3662.3719 3283.3614 -163.25236 28878.129 28827.926 17428.583 847.31728 -3614.4801 3240.4257 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799524 ave 799524 max 799524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799524 Ave neighs/atom = 528.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7221053 -8.9195729 -30.098203) to (7.7221053 8.9195729 30.098203) with tilt (-0.034468594 0.47982718 -1.0021692) triclinic box = (-7.7221053 -8.9218117 -30.098203) to (7.7221053 8.9218117 30.098203) with tilt (-0.034468594 0.47982718 -1.0021692) triclinic box = (-7.7221053 -8.9218117 -30.105758) to (7.7221053 8.9218117 30.105758) with tilt (-0.034468594 0.47982718 -1.0021692) triclinic box = (-7.7221053 -8.9218117 -30.105758) to (7.7221053 8.9218117 30.105758) with tilt (-0.034477246 0.47982718 -1.0021692) triclinic box = (-7.7221053 -8.9218117 -30.105758) to (7.7221053 8.9218117 30.105758) with tilt (-0.034477246 0.47994762 -1.0021692) triclinic box = (-7.7221053 -8.9218117 -30.105758) to (7.7221053 8.9218117 30.105758) with tilt (-0.034477246 0.47994762 -1.0024207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29214172 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028007728 estimated relative force accuracy = 8.4344442e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.23215201 -7.0794173 27362.051 27274.365 15907.88 821.09387 -3628.3038 3343.1397 -163.25524 27004.244 26917.705 15699.857 810.35664 -3580.8575 3299.4224 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799086 ave 799086 max 799086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799086 Ave neighs/atom = 528.49603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240431 -8.9218117 -30.105758) to (7.7240431 8.9218117 30.105758) with tilt (-0.034477246 0.47994762 -1.0024207) triclinic box = (-7.7240431 -8.9240506 -30.105758) to (7.7240431 8.9240506 30.105758) with tilt (-0.034477246 0.47994762 -1.0024207) triclinic box = (-7.7240431 -8.9240506 -30.113313) to (7.7240431 8.9240506 30.113313) with tilt (-0.034477246 0.47994762 -1.0024207) triclinic box = (-7.7240431 -8.9240506 -30.113313) to (7.7240431 8.9240506 30.113313) with tilt (-0.034485897 0.47994762 -1.0024207) triclinic box = (-7.7240431 -8.9240506 -30.113313) to (7.7240431 8.9240506 30.113313) with tilt (-0.034485897 0.48006806 -1.0024207) triclinic box = (-7.7240431 -8.9240506 -30.113313) to (7.7240431 8.9240506 30.113313) with tilt (-0.034485897 0.48006806 -1.0026723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29212891 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028027143 estimated relative force accuracy = 8.4402909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.21669086 -7.079533 25465.562 25340.84 14158.225 783.63028 -3594.1338 3402.8834 -163.25791 25132.555 25009.465 13973.082 773.38296 -3547.1343 3358.3848 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798660 ave 798660 max 798660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798660 Ave neighs/atom = 528.21429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7259809 -8.9240506 -30.113313) to (7.7259809 8.9240506 30.113313) with tilt (-0.034485897 0.48006806 -1.0026723) triclinic box = (-7.7259809 -8.9262894 -30.113313) to (7.7259809 8.9262894 30.113313) with tilt (-0.034485897 0.48006806 -1.0026723) triclinic box = (-7.7259809 -8.9262894 -30.120868) to (7.7259809 8.9262894 30.120868) with tilt (-0.034485897 0.48006806 -1.0026723) triclinic box = (-7.7259809 -8.9262894 -30.120868) to (7.7259809 8.9262894 30.120868) with tilt (-0.034494549 0.48006806 -1.0026723) triclinic box = (-7.7259809 -8.9262894 -30.120868) to (7.7259809 8.9262894 30.120868) with tilt (-0.034494549 0.4801885 -1.0026723) triclinic box = (-7.7259809 -8.9262894 -30.120868) to (7.7259809 8.9262894 30.120868) with tilt (-0.034494549 0.4801885 -1.0029238) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921161 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028046569 estimated relative force accuracy = 8.4461408e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.20122811 -7.0796399 23570.898 23409.192 12410.349 746.23313 -3560.1547 3462.6338 -163.26037 23262.667 23103.076 12248.062 736.47484 -3513.5995 3417.3539 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798168 ave 798168 max 798168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798168 Ave neighs/atom = 527.88889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279187 -8.9262894 -30.120868) to (7.7279187 8.9262894 30.120868) with tilt (-0.034494549 0.4801885 -1.0029238) triclinic box = (-7.7279187 -8.9285283 -30.120868) to (7.7279187 8.9285283 30.120868) with tilt (-0.034494549 0.4801885 -1.0029238) triclinic box = (-7.7279187 -8.9285283 -30.128422) to (7.7279187 8.9285283 30.128422) with tilt (-0.034494549 0.4801885 -1.0029238) triclinic box = (-7.7279187 -8.9285283 -30.128422) to (7.7279187 8.9285283 30.128422) with tilt (-0.034503201 0.4801885 -1.0029238) triclinic box = (-7.7279187 -8.9285283 -30.128422) to (7.7279187 8.9285283 30.128422) with tilt (-0.034503201 0.48030894 -1.0029238) triclinic box = (-7.7279187 -8.9285283 -30.128422) to (7.7279187 8.9285283 30.128422) with tilt (-0.034503201 0.48030894 -1.0031754) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2921033 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028066005 estimated relative force accuracy = 8.451994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.18576351 -7.0797366 21678.402 21479.681 10664.578 708.9018 -3526.1793 3522.3679 -163.26261 21394.92 21198.797 10525.12 699.63168 -3480.0684 3476.3069 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797646 ave 797646 max 797646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797646 Ave neighs/atom = 527.54365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7298565 -8.9285283 -30.128422) to (7.7298565 8.9285283 30.128422) with tilt (-0.034503201 0.48030894 -1.0031754) triclinic box = (-7.7298565 -8.9307671 -30.128422) to (7.7298565 8.9307671 30.128422) with tilt (-0.034503201 0.48030894 -1.0031754) triclinic box = (-7.7298565 -8.9307671 -30.135977) to (7.7298565 8.9307671 30.135977) with tilt (-0.034503201 0.48030894 -1.0031754) triclinic box = (-7.7298565 -8.9307671 -30.135977) to (7.7298565 8.9307671 30.135977) with tilt (-0.034511853 0.48030894 -1.0031754) triclinic box = (-7.7298565 -8.9307671 -30.135977) to (7.7298565 8.9307671 30.135977) with tilt (-0.034511853 0.48042938 -1.0031754) triclinic box = (-7.7298565 -8.9307671 -30.135977) to (7.7298565 8.9307671 30.135977) with tilt (-0.034511853 0.48042938 -1.0034269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29209049 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028085452 estimated relative force accuracy = 8.4578504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.17029894 -7.0798239 19787.924 19552.184 8920.5789 671.61553 -3492.2523 3581.9785 -163.26462 19529.163 19296.505 8803.9268 662.83299 -3446.585 3535.1379 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797058 ave 797058 max 797058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797058 Ave neighs/atom = 527.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7317943 -8.9307671 -30.135977) to (7.7317943 8.9307671 30.135977) with tilt (-0.034511853 0.48042938 -1.0034269) triclinic box = (-7.7317943 -8.933006 -30.135977) to (7.7317943 8.933006 30.135977) with tilt (-0.034511853 0.48042938 -1.0034269) triclinic box = (-7.7317943 -8.933006 -30.143532) to (7.7317943 8.933006 30.143532) with tilt (-0.034511853 0.48042938 -1.0034269) triclinic box = (-7.7317943 -8.933006 -30.143532) to (7.7317943 8.933006 30.143532) with tilt (-0.034520504 0.48042938 -1.0034269) triclinic box = (-7.7317943 -8.933006 -30.143532) to (7.7317943 8.933006 30.143532) with tilt (-0.034520504 0.48054981 -1.0034269) triclinic box = (-7.7317943 -8.933006 -30.143532) to (7.7317943 8.933006 30.143532) with tilt (-0.034520504 0.48054981 -1.0036785) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29207769 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002810491 estimated relative force accuracy = 8.46371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.15483217 -7.0799014 17899.598 17626.98 7178.5759 634.17462 -3458.4177 3641.5773 -163.26641 17665.53 17396.476 7084.7036 625.88169 -3413.1929 3593.9573 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796482 ave 796482 max 796482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796482 Ave neighs/atom = 526.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337321 -8.933006 -30.143532) to (7.7337321 8.933006 30.143532) with tilt (-0.034520504 0.48054981 -1.0036785) triclinic box = (-7.7337321 -8.9352448 -30.143532) to (7.7337321 8.9352448 30.143532) with tilt (-0.034520504 0.48054981 -1.0036785) triclinic box = (-7.7337321 -8.9352448 -30.151087) to (7.7337321 8.9352448 30.151087) with tilt (-0.034520504 0.48054981 -1.0036785) triclinic box = (-7.7337321 -8.9352448 -30.151087) to (7.7337321 8.9352448 30.151087) with tilt (-0.034529156 0.48054981 -1.0036785) triclinic box = (-7.7337321 -8.9352448 -30.151087) to (7.7337321 8.9352448 30.151087) with tilt (-0.034529156 0.48067025 -1.0036785) triclinic box = (-7.7337321 -8.9352448 -30.151087) to (7.7337321 8.9352448 30.151087) with tilt (-0.034529156 0.48067025 -1.00393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29206489 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028124378 estimated relative force accuracy = 8.4695729e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.13936226 -7.0799697 16013.182 15703.439 5438.2888 596.91408 -3424.5723 3701.0724 -163.26798 15803.782 15498.089 5367.1738 589.1084 -3379.7901 3652.6745 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795996 ave 795996 max 795996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795996 Ave neighs/atom = 526.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7356699 -8.9352448 -30.151087) to (7.7356699 8.9352448 30.151087) with tilt (-0.034529156 0.48067025 -1.00393) triclinic box = (-7.7356699 -8.9374837 -30.151087) to (7.7356699 8.9374837 30.151087) with tilt (-0.034529156 0.48067025 -1.00393) triclinic box = (-7.7356699 -8.9374837 -30.158641) to (7.7356699 8.9374837 30.158641) with tilt (-0.034529156 0.48067025 -1.00393) triclinic box = (-7.7356699 -8.9374837 -30.158641) to (7.7356699 8.9374837 30.158641) with tilt (-0.034537808 0.48067025 -1.00393) triclinic box = (-7.7356699 -8.9374837 -30.158641) to (7.7356699 8.9374837 30.158641) with tilt (-0.034537808 0.48079069 -1.00393) triclinic box = (-7.7356699 -8.9374837 -30.158641) to (7.7356699 8.9374837 30.158641) with tilt (-0.034537808 0.48079069 -1.0041816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920521 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028143857 estimated relative force accuracy = 8.4754389e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.12389113 -7.0800284 14128.72 13782.206 3700.0365 559.59662 -3390.8051 3760.4879 -163.26934 13943.963 13601.979 3651.6521 552.27892 -3346.4645 3711.313 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795576 ave 795576 max 795576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795576 Ave neighs/atom = 526.1746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376076 -8.9374837 -30.158641) to (7.7376076 8.9374837 30.158641) with tilt (-0.034537808 0.48079069 -1.0041816) triclinic box = (-7.7376076 -8.9397225 -30.158641) to (7.7376076 8.9397225 30.158641) with tilt (-0.034537808 0.48079069 -1.0041816) triclinic box = (-7.7376076 -8.9397225 -30.166196) to (7.7376076 8.9397225 30.166196) with tilt (-0.034537808 0.48079069 -1.0041816) triclinic box = (-7.7376076 -8.9397225 -30.166196) to (7.7376076 8.9397225 30.166196) with tilt (-0.03454646 0.48079069 -1.0041816) triclinic box = (-7.7376076 -8.9397225 -30.166196) to (7.7376076 8.9397225 30.166196) with tilt (-0.03454646 0.48091113 -1.0041816) triclinic box = (-7.7376076 -8.9397225 -30.166196) to (7.7376076 8.9397225 30.166196) with tilt (-0.03454646 0.48091113 -1.0044331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920393 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028163347 estimated relative force accuracy = 8.4813082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.10841838 -7.0800771 12246.592 11863.038 1963.8755 522.3265 -3357.1801 3819.842 -163.27046 12086.446 11707.908 1938.1944 515.49618 -3313.2791 3769.8909 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795048 ave 795048 max 795048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795048 Ave neighs/atom = 525.8254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7395454 -8.9397225 -30.166196) to (7.7395454 8.9397225 30.166196) with tilt (-0.03454646 0.48091113 -1.0044331) triclinic box = (-7.7395454 -8.9419614 -30.166196) to (7.7395454 8.9419614 30.166196) with tilt (-0.03454646 0.48091113 -1.0044331) triclinic box = (-7.7395454 -8.9419614 -30.173751) to (7.7395454 8.9419614 30.173751) with tilt (-0.03454646 0.48091113 -1.0044331) triclinic box = (-7.7395454 -8.9419614 -30.173751) to (7.7395454 8.9419614 30.173751) with tilt (-0.034555111 0.48091113 -1.0044331) triclinic box = (-7.7395454 -8.9419614 -30.173751) to (7.7395454 8.9419614 30.173751) with tilt (-0.034555111 0.48103157 -1.0044331) triclinic box = (-7.7395454 -8.9419614 -30.173751) to (7.7395454 8.9419614 30.173751) with tilt (-0.034555111 0.48103157 -1.0046847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2920265 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028182847 estimated relative force accuracy = 8.4871808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.092944411 -7.0801167 10366.309 9945.6867 229.49158 485.10329 -3323.4903 3879.1509 -163.27137 10230.751 9815.6296 226.49058 478.75973 -3280.0299 3828.4243 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794538 ave 794538 max 794538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794538 Ave neighs/atom = 525.4881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7414832 -8.9419614 -30.173751) to (7.7414832 8.9419614 30.173751) with tilt (-0.034555111 0.48103157 -1.0046847) triclinic box = (-7.7414832 -8.9442002 -30.173751) to (7.7414832 8.9442002 30.173751) with tilt (-0.034555111 0.48103157 -1.0046847) triclinic box = (-7.7414832 -8.9442002 -30.181306) to (7.7414832 8.9442002 30.181306) with tilt (-0.034555111 0.48103157 -1.0046847) triclinic box = (-7.7414832 -8.9442002 -30.181306) to (7.7414832 8.9442002 30.181306) with tilt (-0.034563763 0.48103157 -1.0046847) triclinic box = (-7.7414832 -8.9442002 -30.181306) to (7.7414832 8.9442002 30.181306) with tilt (-0.034563763 0.48115201 -1.0046847) triclinic box = (-7.7414832 -8.9442002 -30.181306) to (7.7414832 8.9442002 30.181306) with tilt (-0.034563763 0.48115201 -1.0049362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29201371 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028202359 estimated relative force accuracy = 8.4930565e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.077467763 -7.080147 8487.9821 8030.2241 -1503.1132 447.93007 -3289.8288 3938.4074 -163.27207 8376.987 7925.2151 -1483.4574 442.07261 -3246.8086 3886.9059 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794070 ave 794070 max 794070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794070 Ave neighs/atom = 525.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.743421 -8.9442002 -30.181306) to (7.743421 8.9442002 30.181306) with tilt (-0.034563763 0.48115201 -1.0049362) triclinic box = (-7.743421 -8.9464391 -30.181306) to (7.743421 8.9464391 30.181306) with tilt (-0.034563763 0.48115201 -1.0049362) triclinic box = (-7.743421 -8.9464391 -30.188861) to (7.743421 8.9464391 30.188861) with tilt (-0.034563763 0.48115201 -1.0049362) triclinic box = (-7.743421 -8.9464391 -30.188861) to (7.743421 8.9464391 30.188861) with tilt (-0.034572415 0.48115201 -1.0049362) triclinic box = (-7.743421 -8.9464391 -30.188861) to (7.743421 8.9464391 30.188861) with tilt (-0.034572415 0.48127244 -1.0049362) triclinic box = (-7.743421 -8.9464391 -30.188861) to (7.743421 8.9464391 30.188861) with tilt (-0.034572415 0.48127244 -1.0051878) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29200092 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002822188 estimated relative force accuracy = 8.4989355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.061989233 -7.0801674 6611.6874 6116.9291 -3233.5432 410.81788 -3256.1715 3997.7156 -163.27254 6525.2281 6036.9397 -3191.2591 405.44572 -3213.5914 3945.4385 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14452 ave 14452 max 14452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793464 ave 793464 max 793464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793464 Ave neighs/atom = 524.77778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7453588 -8.9464391 -30.188861) to (7.7453588 8.9464391 30.188861) with tilt (-0.034572415 0.48127244 -1.0051878) triclinic box = (-7.7453588 -8.9486779 -30.188861) to (7.7453588 8.9486779 30.188861) with tilt (-0.034572415 0.48127244 -1.0051878) triclinic box = (-7.7453588 -8.9486779 -30.196415) to (7.7453588 8.9486779 30.196415) with tilt (-0.034572415 0.48127244 -1.0051878) triclinic box = (-7.7453588 -8.9486779 -30.196415) to (7.7453588 8.9486779 30.196415) with tilt (-0.034581067 0.48127244 -1.0051878) triclinic box = (-7.7453588 -8.9486779 -30.196415) to (7.7453588 8.9486779 30.196415) with tilt (-0.034581067 0.48139288 -1.0051878) triclinic box = (-7.7453588 -8.9486779 -30.196415) to (7.7453588 8.9486779 30.196415) with tilt (-0.034581067 0.48139288 -1.0054393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29198813 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028241413 estimated relative force accuracy = 8.5048177e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.046510387 -7.0801782 4737.5524 4205.7854 -4962.0047 373.81053 -3222.5158 4057.028 -163.27279 4675.6006 4150.7874 -4897.1179 368.92231 -3180.3758 4003.9753 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792876 ave 792876 max 792876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792876 Ave neighs/atom = 524.38889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7472966 -8.9486779 -30.196415) to (7.7472966 8.9486779 30.196415) with tilt (-0.034581067 0.48139288 -1.0054393) triclinic box = (-7.7472966 -8.9509168 -30.196415) to (7.7472966 8.9509168 30.196415) with tilt (-0.034581067 0.48139288 -1.0054393) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034581067 0.48139288 -1.0054393) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48139288 -1.0054393) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48151332 -1.0054393) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48151332 -1.0056909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197534 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260956 estimated relative force accuracy = 8.5107031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.031029463 -7.0801798 2865.4796 2296.4332 -6688.7561 336.84352 -3188.9618 4116.1052 -163.27283 2828.0085 2266.4034 -6601.289 332.43871 -3147.2606 4062.28 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792366 ave 792366 max 792366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792366 Ave neighs/atom = 524.05159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492344 -8.9509168 -30.20397) to (7.7492344 8.9509168 30.20397) with tilt (-0.034589718 0.48151332 -1.0056909) triclinic box = (-7.7492344 -8.9531556 -30.20397) to (7.7492344 8.9531556 30.20397) with tilt (-0.034589718 0.48151332 -1.0056909) triclinic box = (-7.7492344 -8.9531556 -30.211525) to (7.7492344 8.9531556 30.211525) with tilt (-0.034589718 0.48151332 -1.0056909) triclinic box = (-7.7492344 -8.9531556 -30.211525) to (7.7492344 8.9531556 30.211525) with tilt (-0.03459837 0.48151332 -1.0056909) triclinic box = (-7.7492344 -8.9531556 -30.211525) to (7.7492344 8.9531556 30.211525) with tilt (-0.03459837 0.48163376 -1.0056909) triclinic box = (-7.7492344 -8.9531556 -30.211525) to (7.7492344 8.9531556 30.211525) with tilt (-0.03459837 0.48163376 -1.0059424) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29196256 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028280511 estimated relative force accuracy = 8.5165918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.015546758 -7.0801715 995.69333 389.18655 -8413.5448 299.73824 -3155.5295 4175.1711 -163.27263 982.67291 384.09726 -8303.5231 295.81864 -3114.2654 4120.5735 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791778 ave 791778 max 791778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791778 Ave neighs/atom = 523.6627 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7511722 -8.9531556 -30.211525) to (7.7511722 8.9531556 30.211525) with tilt (-0.03459837 0.48163376 -1.0059424) triclinic box = (-7.7511722 -8.9553945 -30.211525) to (7.7511722 8.9553945 30.211525) with tilt (-0.03459837 0.48163376 -1.0059424) triclinic box = (-7.7511722 -8.9553945 -30.21908) to (7.7511722 8.9553945 30.21908) with tilt (-0.03459837 0.48163376 -1.0059424) triclinic box = (-7.7511722 -8.9553945 -30.21908) to (7.7511722 8.9553945 30.21908) with tilt (-0.034607022 0.48163376 -1.0059424) triclinic box = (-7.7511722 -8.9553945 -30.21908) to (7.7511722 8.9553945 30.21908) with tilt (-0.034607022 0.4817542 -1.0059424) triclinic box = (-7.7511722 -8.9553945 -30.21908) to (7.7511722 8.9553945 30.21908) with tilt (-0.034607022 0.4817542 -1.006194) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29194977 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028300075 estimated relative force accuracy = 8.5224836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.00042603964 -7.0801537 -871.99707 -1516.0438 -10136.531 262.57558 -3122.2344 4234.2018 -163.27223 -860.5942 -1496.2189 -10003.978 259.14195 -3081.4058 4178.8323 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791232 ave 791232 max 791232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791232 Ave neighs/atom = 523.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.75311 -8.9553945 -30.21908) to (7.75311 8.9553945 30.21908) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.75311 -8.9576333 -30.21908) to (7.75311 8.9576333 30.21908) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.75311 -8.9576333 -30.226634) to (7.75311 8.9576333 30.226634) with tilt (-0.034607022 0.4817542 -1.006194) triclinic box = (-7.75311 -8.9576333 -30.226634) to (7.75311 8.9576333 30.226634) with tilt (-0.034615674 0.4817542 -1.006194) triclinic box = (-7.75311 -8.9576333 -30.226634) to (7.75311 8.9576333 30.226634) with tilt (-0.034615674 0.48187464 -1.006194) triclinic box = (-7.75311 -8.9576333 -30.226634) to (7.75311 8.9576333 30.226634) with tilt (-0.034615674 0.48187464 -1.0064455) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29193699 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028319651 estimated relative force accuracy = 8.5283787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.015549526 -7.0801271 -2738.2382 -3419.4584 -11857.675 225.62364 -3088.9143 4293.1571 -163.27161 -2702.431 -3374.743 -11702.615 222.67322 -3048.5214 4237.0166 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14367 ave 14367 max 14367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790548 ave 790548 max 790548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790548 Ave neighs/atom = 522.84921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7550478 -8.9576333 -30.226634) to (7.7550478 8.9576333 30.226634) with tilt (-0.034615674 0.48187464 -1.0064455) triclinic box = (-7.7550478 -8.9598722 -30.226634) to (7.7550478 8.9598722 30.226634) with tilt (-0.034615674 0.48187464 -1.0064455) triclinic box = (-7.7550478 -8.9598722 -30.234189) to (7.7550478 8.9598722 30.234189) with tilt (-0.034615674 0.48187464 -1.0064455) triclinic box = (-7.7550478 -8.9598722 -30.234189) to (7.7550478 8.9598722 30.234189) with tilt (-0.034624325 0.48187464 -1.0064455) triclinic box = (-7.7550478 -8.9598722 -30.234189) to (7.7550478 8.9598722 30.234189) with tilt (-0.034624325 0.48199508 -1.0064455) triclinic box = (-7.7550478 -8.9598722 -30.234189) to (7.7550478 8.9598722 30.234189) with tilt (-0.034624325 0.48199508 -1.006697) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29192421 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028339237 estimated relative force accuracy = 8.534277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.031037734 -7.0800904 -4602.3723 -5320.8026 -13576.875 188.77737 -3055.5879 4352.107 -163.27076 -4542.1884 -5251.2239 -13399.334 186.30878 -3015.6308 4295.1957 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790062 ave 790062 max 790062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790062 Ave neighs/atom = 522.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7569856 -8.9598722 -30.234189) to (7.7569856 8.9598722 30.234189) with tilt (-0.034624325 0.48199508 -1.006697) triclinic box = (-7.7569856 -8.962111 -30.234189) to (7.7569856 8.962111 30.234189) with tilt (-0.034624325 0.48199508 -1.006697) triclinic box = (-7.7569856 -8.962111 -30.241744) to (7.7569856 8.962111 30.241744) with tilt (-0.034624325 0.48199508 -1.006697) triclinic box = (-7.7569856 -8.962111 -30.241744) to (7.7569856 8.962111 30.241744) with tilt (-0.034632977 0.48199508 -1.006697) triclinic box = (-7.7569856 -8.962111 -30.241744) to (7.7569856 8.962111 30.241744) with tilt (-0.034632977 0.48211551 -1.006697) triclinic box = (-7.7569856 -8.962111 -30.241744) to (7.7569856 8.962111 30.241744) with tilt (-0.034632977 0.48211551 -1.0069486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29191143 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028358834 estimated relative force accuracy = 8.5401786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.046527476 -7.0800445 -6464.7195 -7220.0466 -15294.253 152.00896 -3022.3594 4410.9516 -163.26971 -6380.1821 -7125.632 -15094.254 150.02118 -2982.8368 4353.2707 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789480 ave 789480 max 789480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789480 Ave neighs/atom = 522.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589234 -8.962111 -30.241744) to (7.7589234 8.962111 30.241744) with tilt (-0.034632977 0.48211551 -1.0069486) triclinic box = (-7.7589234 -8.9643499 -30.241744) to (7.7589234 8.9643499 30.241744) with tilt (-0.034632977 0.48211551 -1.0069486) triclinic box = (-7.7589234 -8.9643499 -30.249299) to (7.7589234 8.9643499 30.249299) with tilt (-0.034632977 0.48211551 -1.0069486) triclinic box = (-7.7589234 -8.9643499 -30.249299) to (7.7589234 8.9643499 30.249299) with tilt (-0.034641629 0.48211551 -1.0069486) triclinic box = (-7.7589234 -8.9643499 -30.249299) to (7.7589234 8.9643499 30.249299) with tilt (-0.034641629 0.48223595 -1.0069486) triclinic box = (-7.7589234 -8.9643499 -30.249299) to (7.7589234 8.9643499 30.249299) with tilt (-0.034641629 0.48223595 -1.0072001) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29189865 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028378442 estimated relative force accuracy = 8.5460834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.0620178 -7.0799892 -8325.0207 -9117.485 -17009.778 115.24534 -2989.1315 4469.7152 -163.26843 -8216.1566 -8998.258 -16787.345 113.73831 -2950.0435 4411.266 Loop time of 8.21e-07 on 1 procs for 0 steps with 1512 atoms 243.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14316 ave 14316 max 14316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789084 ave 789084 max 789084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789084 Ave neighs/atom = 521.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7608612 -8.9643499 -30.249299) to (7.7608612 8.9643499 30.249299) with tilt (-0.034641629 0.48223595 -1.0072001) triclinic box = (-7.7608612 -8.9665887 -30.249299) to (7.7608612 8.9665887 30.249299) with tilt (-0.034641629 0.48223595 -1.0072001) triclinic box = (-7.7608612 -8.9665887 -30.256853) to (7.7608612 8.9665887 30.256853) with tilt (-0.034641629 0.48223595 -1.0072001) triclinic box = (-7.7608612 -8.9665887 -30.256853) to (7.7608612 8.9665887 30.256853) with tilt (-0.034650281 0.48223595 -1.0072001) triclinic box = (-7.7608612 -8.9665887 -30.256853) to (7.7608612 8.9665887 30.256853) with tilt (-0.034650281 0.48235639 -1.0072001) triclinic box = (-7.7608612 -8.9665887 -30.256853) to (7.7608612 8.9665887 30.256853) with tilt (-0.034650281 0.48235639 -1.0074517) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29188588 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002839806 estimated relative force accuracy = 8.5519914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.077510346 -7.0799242 -10183.343 -11012.889 -18723.449 78.533078 -2955.9617 4528.4373 -163.26693 -10050.178 -10868.876 -18478.607 77.506122 -2917.3073 4469.2202 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14271 ave 14271 max 14271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788490 ave 788490 max 788490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788490 Ave neighs/atom = 521.4881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.762799 -8.9665887 -30.256853) to (7.762799 8.9665887 30.256853) with tilt (-0.034650281 0.48235639 -1.0074517) triclinic box = (-7.762799 -8.9688276 -30.256853) to (7.762799 8.9688276 30.256853) with tilt (-0.034650281 0.48235639 -1.0074517) triclinic box = (-7.762799 -8.9688276 -30.264408) to (7.762799 8.9688276 30.264408) with tilt (-0.034650281 0.48235639 -1.0074517) triclinic box = (-7.762799 -8.9688276 -30.264408) to (7.762799 8.9688276 30.264408) with tilt (-0.034658932 0.48235639 -1.0074517) triclinic box = (-7.762799 -8.9688276 -30.264408) to (7.762799 8.9688276 30.264408) with tilt (-0.034658932 0.48247683 -1.0074517) triclinic box = (-7.762799 -8.9688276 -30.264408) to (7.762799 8.9688276 30.264408) with tilt (-0.034658932 0.48247683 -1.0077032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2918731 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028417689 estimated relative force accuracy = 8.5579026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.093004863 -7.0798498 -12039.682 -12906.186 -20435.233 41.897329 -2922.8003 4587.1288 -163.26522 -11882.242 -12737.415 -20168.007 41.349449 -2884.5796 4527.1442 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787956 ave 787956 max 787956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787956 Ave neighs/atom = 521.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7647367 -8.9688276 -30.264408) to (7.7647367 8.9688276 30.264408) with tilt (-0.034658932 0.48247683 -1.0077032) triclinic box = (-7.7647367 -8.9710664 -30.264408) to (7.7647367 8.9710664 30.264408) with tilt (-0.034658932 0.48247683 -1.0077032) triclinic box = (-7.7647367 -8.9710664 -30.271963) to (7.7647367 8.9710664 30.271963) with tilt (-0.034658932 0.48247683 -1.0077032) triclinic box = (-7.7647367 -8.9710664 -30.271963) to (7.7647367 8.9710664 30.271963) with tilt (-0.034667584 0.48247683 -1.0077032) triclinic box = (-7.7647367 -8.9710664 -30.271963) to (7.7647367 8.9710664 30.271963) with tilt (-0.034667584 0.48259727 -1.0077032) triclinic box = (-7.7647367 -8.9710664 -30.271963) to (7.7647367 8.9710664 30.271963) with tilt (-0.034667584 0.48259727 -1.0079548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29186033 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028437329 estimated relative force accuracy = 8.5638171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.10850015 -7.0797658 -13893.958 -14797.474 -22145.168 5.3461686 -2889.7258 4645.7662 -163.26328 -13712.27 -14603.971 -21855.582 5.2762582 -2851.9376 4585.0148 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787482 ave 787482 max 787482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787482 Ave neighs/atom = 520.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7666745 -8.9710664 -30.271963) to (7.7666745 8.9710664 30.271963) with tilt (-0.034667584 0.48259727 -1.0079548) triclinic box = (-7.7666745 -8.9733053 -30.271963) to (7.7666745 8.9733053 30.271963) with tilt (-0.034667584 0.48259727 -1.0079548) triclinic box = (-7.7666745 -8.9733053 -30.279518) to (7.7666745 8.9733053 30.279518) with tilt (-0.034667584 0.48259727 -1.0079548) triclinic box = (-7.7666745 -8.9733053 -30.279518) to (7.7666745 8.9733053 30.279518) with tilt (-0.034676236 0.48259727 -1.0079548) triclinic box = (-7.7666745 -8.9733053 -30.279518) to (7.7666745 8.9733053 30.279518) with tilt (-0.034676236 0.48271771 -1.0079548) triclinic box = (-7.7666745 -8.9733053 -30.279518) to (7.7666745 8.9733053 30.279518) with tilt (-0.034676236 0.48271771 -1.0082063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29184756 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028456979 estimated relative force accuracy = 8.5697347e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.12399607 -7.0796724 -15746.366 -16686.865 -23853.165 -31.263349 -2856.6634 4704.3351 -163.26112 -15540.455 -16468.655 -23541.243 -30.854526 -2819.3075 4642.8178 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787014 ave 787014 max 787014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787014 Ave neighs/atom = 520.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7686123 -8.9733053 -30.279518) to (7.7686123 8.9733053 30.279518) with tilt (-0.034676236 0.48271771 -1.0082063) triclinic box = (-7.7686123 -8.9755441 -30.279518) to (7.7686123 8.9755441 30.279518) with tilt (-0.034676236 0.48271771 -1.0082063) triclinic box = (-7.7686123 -8.9755441 -30.287073) to (7.7686123 8.9755441 30.287073) with tilt (-0.034676236 0.48271771 -1.0082063) triclinic box = (-7.7686123 -8.9755441 -30.287073) to (7.7686123 8.9755441 30.287073) with tilt (-0.034684888 0.48271771 -1.0082063) triclinic box = (-7.7686123 -8.9755441 -30.287073) to (7.7686123 8.9755441 30.287073) with tilt (-0.034684888 0.48283815 -1.0082063) triclinic box = (-7.7686123 -8.9755441 -30.287073) to (7.7686123 8.9755441 30.287073) with tilt (-0.034684888 0.48283815 -1.0084579) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29183479 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002847664 estimated relative force accuracy = 8.5756556e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.13949525 -7.0795695 -17596.826 -18574.436 -25559.301 -67.917581 -2823.6687 4762.7931 -163.25875 -17366.717 -18331.543 -25225.069 -67.029441 -2786.7444 4700.5113 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786522 ave 786522 max 786522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786522 Ave neighs/atom = 520.18651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7705501 -8.9755441 -30.287073) to (7.7705501 8.9755441 30.287073) with tilt (-0.034684888 0.48283815 -1.0084579) triclinic box = (-7.7705501 -8.977783 -30.287073) to (7.7705501 8.977783 30.287073) with tilt (-0.034684888 0.48283815 -1.0084579) triclinic box = (-7.7705501 -8.977783 -30.294627) to (7.7705501 8.977783 30.294627) with tilt (-0.034684888 0.48283815 -1.0084579) triclinic box = (-7.7705501 -8.977783 -30.294627) to (7.7705501 8.977783 30.294627) with tilt (-0.03469354 0.48283815 -1.0084579) triclinic box = (-7.7705501 -8.977783 -30.294627) to (7.7705501 8.977783 30.294627) with tilt (-0.03469354 0.48295858 -1.0084579) triclinic box = (-7.7705501 -8.977783 -30.294627) to (7.7705501 8.977783 30.294627) with tilt (-0.03469354 0.48295858 -1.0087094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29182203 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028496312 estimated relative force accuracy = 8.5815798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.15499572 -7.0794566 -19445.202 -20459.658 -27263.363 -104.36358 -2790.7439 4821.3336 -163.25615 -19190.923 -20192.113 -26906.848 -102.99885 -2754.2501 4758.2863 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786150 ave 786150 max 786150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786150 Ave neighs/atom = 519.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7724879 -8.977783 -30.294627) to (7.7724879 8.977783 30.294627) with tilt (-0.03469354 0.48295858 -1.0087094) triclinic box = (-7.7724879 -8.9800218 -30.294627) to (7.7724879 8.9800218 30.294627) with tilt (-0.03469354 0.48295858 -1.0087094) triclinic box = (-7.7724879 -8.9800218 -30.302182) to (7.7724879 8.9800218 30.302182) with tilt (-0.03469354 0.48295858 -1.0087094) triclinic box = (-7.7724879 -8.9800218 -30.302182) to (7.7724879 8.9800218 30.302182) with tilt (-0.034702191 0.48295858 -1.0087094) triclinic box = (-7.7724879 -8.9800218 -30.302182) to (7.7724879 8.9800218 30.302182) with tilt (-0.034702191 0.48307902 -1.0087094) triclinic box = (-7.7724879 -8.9800218 -30.302182) to (7.7724879 8.9800218 30.302182) with tilt (-0.034702191 0.48307902 -1.008961) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29180926 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028515995 estimated relative force accuracy = 8.5875071e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.17049756 -7.0793343 -21291.715 -22343.101 -28965.584 -140.89068 -2757.8821 4879.7387 -163.25333 -21013.289 -22050.926 -28586.809 -139.04829 -2721.818 4815.9277 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14215 ave 14215 max 14215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785670 ave 785670 max 785670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785670 Ave neighs/atom = 519.62302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744257 -8.9800218 -30.302182) to (7.7744257 8.9800218 30.302182) with tilt (-0.034702191 0.48307902 -1.008961) triclinic box = (-7.7744257 -8.9822607 -30.302182) to (7.7744257 8.9822607 30.302182) with tilt (-0.034702191 0.48307902 -1.008961) triclinic box = (-7.7744257 -8.9822607 -30.309737) to (7.7744257 8.9822607 30.309737) with tilt (-0.034702191 0.48307902 -1.008961) triclinic box = (-7.7744257 -8.9822607 -30.309737) to (7.7744257 8.9822607 30.309737) with tilt (-0.034710843 0.48307902 -1.008961) triclinic box = (-7.7744257 -8.9822607 -30.309737) to (7.7744257 8.9822607 30.309737) with tilt (-0.034710843 0.48319946 -1.008961) triclinic box = (-7.7744257 -8.9822607 -30.309737) to (7.7744257 8.9822607 30.309737) with tilt (-0.034710843 0.48319946 -1.0092125) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2917965 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028535688 estimated relative force accuracy = 8.5934377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.18600035 -7.0792027 -23136.109 -24224.627 -30666.049 -177.3461 -2724.9938 4938.1398 -163.25029 -22833.564 -23907.848 -30265.037 -175.02699 -2689.3598 4873.565 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785232 ave 785232 max 785232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785232 Ave neighs/atom = 519.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7763635 -8.9822607 -30.309737) to (7.7763635 8.9822607 30.309737) with tilt (-0.034710843 0.48319946 -1.0092125) triclinic box = (-7.7763635 -8.9844995 -30.309737) to (7.7763635 8.9844995 30.309737) with tilt (-0.034710843 0.48319946 -1.0092125) triclinic box = (-7.7763635 -8.9844995 -30.317292) to (7.7763635 8.9844995 30.317292) with tilt (-0.034710843 0.48319946 -1.0092125) triclinic box = (-7.7763635 -8.9844995 -30.317292) to (7.7763635 8.9844995 30.317292) with tilt (-0.034719495 0.48319946 -1.0092125) triclinic box = (-7.7763635 -8.9844995 -30.317292) to (7.7763635 8.9844995 30.317292) with tilt (-0.034719495 0.4833199 -1.0092125) triclinic box = (-7.7763635 -8.9844995 -30.317292) to (7.7763635 8.9844995 30.317292) with tilt (-0.034719495 0.4833199 -1.0094641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29178374 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028555392 estimated relative force accuracy = 8.5993715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.20150528 -7.0790616 -24978.721 -26104.239 -32364.59 -213.85516 -2692.2222 4996.4421 -163.24704 -24652.08 -25762.881 -31941.367 -211.05864 -2657.0167 4931.1049 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784494 ave 784494 max 784494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784494 Ave neighs/atom = 518.84524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783013 -8.9844995 -30.317292) to (7.7783013 8.9844995 30.317292) with tilt (-0.034719495 0.4833199 -1.0094641) triclinic box = (-7.7783013 -8.9867384 -30.317292) to (7.7783013 8.9867384 30.317292) with tilt (-0.034719495 0.4833199 -1.0094641) triclinic box = (-7.7783013 -8.9867384 -30.324846) to (7.7783013 8.9867384 30.324846) with tilt (-0.034719495 0.4833199 -1.0094641) triclinic box = (-7.7783013 -8.9867384 -30.324846) to (7.7783013 8.9867384 30.324846) with tilt (-0.034728147 0.4833199 -1.0094641) triclinic box = (-7.7783013 -8.9867384 -30.324846) to (7.7783013 8.9867384 30.324846) with tilt (-0.034728147 0.48344034 -1.0094641) triclinic box = (-7.7783013 -8.9867384 -30.324846) to (7.7783013 8.9867384 30.324846) with tilt (-0.034728147 0.48344034 -1.0097156) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29177098 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028575107 estimated relative force accuracy = 8.6053086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.21701151 -7.0789109 -26819.233 -27981.962 -34061.363 -250.35496 -2659.5205 5054.6519 -163.24357 -26468.525 -27616.049 -33615.952 -247.08113 -2624.7427 4988.5536 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14210 ave 14210 max 14210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783990 ave 783990 max 783990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783990 Ave neighs/atom = 518.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7802391 -8.9867384 -30.324846) to (7.7802391 8.9867384 30.324846) with tilt (-0.034728147 0.48344034 -1.0097156) triclinic box = (-7.7802391 -8.9889772 -30.324846) to (7.7802391 8.9889772 30.324846) with tilt (-0.034728147 0.48344034 -1.0097156) triclinic box = (-7.7802391 -8.9889772 -30.332401) to (7.7802391 8.9889772 30.332401) with tilt (-0.034728147 0.48344034 -1.0097156) triclinic box = (-7.7802391 -8.9889772 -30.332401) to (7.7802391 8.9889772 30.332401) with tilt (-0.034736798 0.48344034 -1.0097156) triclinic box = (-7.7802391 -8.9889772 -30.332401) to (7.7802391 8.9889772 30.332401) with tilt (-0.034736798 0.48356078 -1.0097156) triclinic box = (-7.7802391 -8.9889772 -30.332401) to (7.7802391 8.9889772 30.332401) with tilt (-0.034736798 0.48356078 -1.0099672) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29175822 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028594832 estimated relative force accuracy = 8.6112488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.23251933 -7.0787511 -28657.86 -29857.753 -35756.364 -286.79616 -2626.8185 5112.768 -163.23988 -28283.108 -29467.312 -35288.787 -283.04581 -2592.4683 5045.9097 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14185 ave 14185 max 14185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783420 ave 783420 max 783420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783420 Ave neighs/atom = 518.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7821769 -8.9889772 -30.332401) to (7.7821769 8.9889772 30.332401) with tilt (-0.034736798 0.48356078 -1.0099672) triclinic box = (-7.7821769 -8.991216 -30.332401) to (7.7821769 8.991216 30.332401) with tilt (-0.034736798 0.48356078 -1.0099672) triclinic box = (-7.7821769 -8.991216 -30.339956) to (7.7821769 8.991216 30.339956) with tilt (-0.034736798 0.48356078 -1.0099672) triclinic box = (-7.7821769 -8.991216 -30.339956) to (7.7821769 8.991216 30.339956) with tilt (-0.03474545 0.48356078 -1.0099672) triclinic box = (-7.7821769 -8.991216 -30.339956) to (7.7821769 8.991216 30.339956) with tilt (-0.03474545 0.48368122 -1.0099672) triclinic box = (-7.7821769 -8.991216 -30.339956) to (7.7821769 8.991216 30.339956) with tilt (-0.03474545 0.48368122 -1.0102187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29174546 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028614569 estimated relative force accuracy = 8.6171923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.24802916 -7.0785814 -30494.485 -31731.413 -37449.45 -323.22974 -2594.1919 5170.8537 -163.23597 -30095.717 -31316.469 -36959.733 -319.00295 -2560.2684 5103.2358 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782916 ave 782916 max 782916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782916 Ave neighs/atom = 517.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841147 -8.991216 -30.339956) to (7.7841147 8.991216 30.339956) with tilt (-0.03474545 0.48368122 -1.0102187) triclinic box = (-7.7841147 -8.9934549 -30.339956) to (7.7841147 8.9934549 30.339956) with tilt (-0.03474545 0.48368122 -1.0102187) triclinic box = (-7.7841147 -8.9934549 -30.347511) to (7.7841147 8.9934549 30.347511) with tilt (-0.03474545 0.48368122 -1.0102187) triclinic box = (-7.7841147 -8.9934549 -30.347511) to (7.7841147 8.9934549 30.347511) with tilt (-0.034754102 0.48368122 -1.0102187) triclinic box = (-7.7841147 -8.9934549 -30.347511) to (7.7841147 8.9934549 30.347511) with tilt (-0.034754102 0.48380165 -1.0102187) triclinic box = (-7.7841147 -8.9934549 -30.347511) to (7.7841147 8.9934549 30.347511) with tilt (-0.034754102 0.48380165 -1.0104703) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29173271 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028634315 estimated relative force accuracy = 8.623139e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.26354047 -7.0784019 -32329.058 -33603.002 -39140.605 -359.53722 -2561.5778 5228.8483 -163.23183 -31906.3 -33163.584 -38628.773 -354.83565 -2528.0808 5160.4721 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782376 ave 782376 max 782376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782376 Ave neighs/atom = 517.44444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7860525 -8.9934549 -30.347511) to (7.7860525 8.9934549 30.347511) with tilt (-0.034754102 0.48380165 -1.0104703) triclinic box = (-7.7860525 -8.9956937 -30.347511) to (7.7860525 8.9956937 30.347511) with tilt (-0.034754102 0.48380165 -1.0104703) triclinic box = (-7.7860525 -8.9956937 -30.355065) to (7.7860525 8.9956937 30.355065) with tilt (-0.034754102 0.48380165 -1.0104703) triclinic box = (-7.7860525 -8.9956937 -30.355065) to (7.7860525 8.9956937 30.355065) with tilt (-0.034762754 0.48380165 -1.0104703) triclinic box = (-7.7860525 -8.9956937 -30.355065) to (7.7860525 8.9956937 30.355065) with tilt (-0.034762754 0.48392209 -1.0104703) triclinic box = (-7.7860525 -8.9956937 -30.355065) to (7.7860525 8.9956937 30.355065) with tilt (-0.034762754 0.48392209 -1.0107218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29171996 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028654073 estimated relative force accuracy = 8.629089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.27905257 -7.0782131 -34161.763 -35472.725 -40830.054 -395.83051 -2529.0473 5286.8054 -163.22747 -33715.039 -35008.858 -40296.131 -390.65434 -2495.9756 5217.6713 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781764 ave 781764 max 781764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781764 Ave neighs/atom = 517.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7879903 -8.9956937 -30.355065) to (7.7879903 8.9956937 30.355065) with tilt (-0.034762754 0.48392209 -1.0107218) triclinic box = (-7.7879903 -8.9979326 -30.355065) to (7.7879903 8.9979326 30.355065) with tilt (-0.034762754 0.48392209 -1.0107218) triclinic box = (-7.7879903 -8.9979326 -30.36262) to (7.7879903 8.9979326 30.36262) with tilt (-0.034762754 0.48392209 -1.0107218) triclinic box = (-7.7879903 -8.9979326 -30.36262) to (7.7879903 8.9979326 30.36262) with tilt (-0.034771405 0.48392209 -1.0107218) triclinic box = (-7.7879903 -8.9979326 -30.36262) to (7.7879903 8.9979326 30.36262) with tilt (-0.034771405 0.48404253 -1.0107218) triclinic box = (-7.7879903 -8.9979326 -30.36262) to (7.7879903 8.9979326 30.36262) with tilt (-0.034771405 0.48404253 -1.0109734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29170721 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028673841 estimated relative force accuracy = 8.6350422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.29456496 -7.0780143 -35992.498 -37340.383 -42517.651 -432.12689 -2496.6569 5344.6485 -163.22289 -35521.833 -36852.093 -41961.659 -426.47609 -2464.0088 5274.758 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14175 ave 14175 max 14175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780990 ave 780990 max 780990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780990 Ave neighs/atom = 516.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7899281 -8.9979326 -30.36262) to (7.7899281 8.9979326 30.36262) with tilt (-0.034771405 0.48404253 -1.0109734) triclinic box = (-7.7899281 -9.0001714 -30.36262) to (7.7899281 9.0001714 30.36262) with tilt (-0.034771405 0.48404253 -1.0109734) triclinic box = (-7.7899281 -9.0001714 -30.370175) to (7.7899281 9.0001714 30.370175) with tilt (-0.034771405 0.48404253 -1.0109734) triclinic box = (-7.7899281 -9.0001714 -30.370175) to (7.7899281 9.0001714 30.370175) with tilt (-0.034780057 0.48404253 -1.0109734) triclinic box = (-7.7899281 -9.0001714 -30.370175) to (7.7899281 9.0001714 30.370175) with tilt (-0.034780057 0.48416297 -1.0109734) triclinic box = (-7.7899281 -9.0001714 -30.370175) to (7.7899281 9.0001714 30.370175) with tilt (-0.034780057 0.48416297 -1.0112249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29169446 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.0002869362 estimated relative force accuracy = 8.6409986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19480 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 37.05 | 37.05 | 37.05 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0.31008085 -7.0778064 -37821.291 -39206.254 -44203.449 -468.43158 -2464.1979 5402.4358 -163.2181 -37326.712 -38693.564 -43625.412 -462.30602 -2431.9742 5331.7895 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 780444 ave 780444 max 780444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 780444 Ave neighs/atom = 516.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 502.29239884932979976 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-7.7472966 -9.0001714 -30.370175) to (7.7472966 9.0001714 30.370175) with tilt (-0.034780057 0.48416297 -1.0112249) triclinic box = (-7.7472966 -8.9509168 -30.370175) to (7.7472966 8.9509168 30.370175) with tilt (-0.034780057 0.48416297 -1.0112249) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034780057 0.48416297 -1.0112249) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48416297 -1.0112249) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48151332 -1.0112249) triclinic box = (-7.7472966 -8.9509168 -30.20397) to (7.7472966 8.9509168 30.20397) with tilt (-0.034589718 0.48151332 -1.0056909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29197534 grid = 25 27 72 stencil order = 5 estimated absolute RMS force accuracy = 0.00028260956 estimated relative force accuracy = 8.5107031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 96696 48600 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 19480 Per MPI rank memory allocation (min/avg/max) = 38.17 | 38.17 | 38.17 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19480 0 -7.0801798 2865.4796 2296.4332 -6688.7561 336.84352 -3188.9618 4116.1052 -163.27283 2828.0085 2266.4034 -6601.289 332.43871 -3147.2606 4062.28 19541 0 -7.0802546 137.15577 156.44293 109.43056 2.7369822 -275.83092 120.69353 -163.27455 135.36222 154.39717 107.99956 2.7011914 -272.22395 119.11526 Loop time of 3.03537 on 1 procs for 61 steps with 1512 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 = -163.272827092571 -163.27455220505 -163.27455220505 Force two-norm initial, final = 1875.3231 59.703812 Force max component initial, final = 1613.1638 37.53177 Final line search alpha, max atom move = 2.6176845e-09 9.8246331e-08 Iterations, force evaluations = 61 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4349 | 1.4349 | 1.4349 | 0.0 | 47.27 Bond | 0.094149 | 0.094149 | 0.094149 | 0.0 | 3.10 Kspace | 0.57817 | 0.57817 | 0.57817 | 0.0 | 19.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041572 | 0.0041572 | 0.0041572 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00057425 | 0.00057425 | 0.00057425 | 0.0 | 0.02 Other | | 0.9235 | | | 30.42 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14407 ave 14407 max 14407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792366 ave 792366 max 792366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792366 Ave neighs/atom = 524.05159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033844 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032401251 estimated relative force accuracy = 9.7575404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 19541 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19541 0.10195229 -7.0802539 137.45548 155.98001 108.53952 2.6492164 -275.95231 120.65374 -163.27454 135.65801 153.9403 107.12018 2.6145733 -272.34375 119.07598 19954 0.00044621506 -7.0803428 -667.56129 -1221.4663 -8826.7804 246.02356 -2811.5137 3954.3257 -163.27659 -658.83177 -1205.4935 -8711.3549 242.80637 -2774.7483 3902.6161 Loop time of 9.09339 on 1 procs for 413 steps with 1512 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 = -163.274535164992 -163.276585211416 -163.276585364697 Force two-norm initial, final = 55.282023 0.23034477 Force max component initial, final = 2.3510756 0.010289964 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 413 415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5377 | 6.5377 | 6.5377 | 0.0 | 71.90 Bond | 0.38381 | 0.38381 | 0.38381 | 0.0 | 4.22 Kspace | 2.1401 | 2.1401 | 2.1401 | 0.0 | 23.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01264 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792528 ave 792528 max 792528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792528 Ave neighs/atom = 524.15873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-7.7126233 -8.9555998 -30.161833) to (7.7126233 8.9555998 30.161833) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7126233 -8.9108218 -30.161833) to (7.7126233 8.9108218 30.161833) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7126233 -8.9108218 -30.011023) to (7.7126233 8.9108218 30.011023) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7126233 -8.9108218 -30.011023) to (7.7126233 8.9108218 30.011023) with tilt (-0.034952278 0.41697752 -0.92005658) triclinic box = (-7.7126233 -8.9108218 -30.011023) to (7.7126233 8.9108218 30.011023) with tilt (-0.034952278 0.41489264 -0.92005658) triclinic box = (-7.7126233 -8.9108218 -30.011023) to (7.7126233 8.9108218 30.011023) with tilt (-0.034952278 0.41489264 -0.9154563) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906016 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031941608 estimated relative force accuracy = 9.6191204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.30947616 -7.0788191 37172.038 37368.793 26084.434 986.96448 -3476.1671 2754.0612 -163.24145 36685.95 36880.131 25743.335 974.05821 -3430.7102 2718.0471 Loop time of 1.153e-06 on 1 procs for 0 steps with 1512 atoms 260.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.153e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803286 ave 803286 max 803286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803286 Ave neighs/atom = 531.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7145612 -8.9108218 -30.011023) to (7.7145612 8.9108218 30.011023) with tilt (-0.034952278 0.41489264 -0.9154563) triclinic box = (-7.7145612 -8.9130607 -30.011023) to (7.7145612 8.9130607 30.011023) with tilt (-0.034952278 0.41489264 -0.9154563) triclinic box = (-7.7145612 -8.9130607 -30.018564) to (7.7145612 8.9130607 30.018564) with tilt (-0.034952278 0.41489264 -0.9154563) triclinic box = (-7.7145612 -8.9130607 -30.018564) to (7.7145612 8.9130607 30.018564) with tilt (-0.03496106 0.41489264 -0.9154563) triclinic box = (-7.7145612 -8.9130607 -30.018564) to (7.7145612 8.9130607 30.018564) with tilt (-0.03496106 0.41499688 -0.9154563) triclinic box = (-7.7145612 -8.9130607 -30.018564) to (7.7145612 8.9130607 30.018564) with tilt (-0.03496106 0.41499688 -0.91568631) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058842 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031964471 estimated relative force accuracy = 9.6260054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.29401926 -7.0789859 35260.427 35419.756 24320.415 949.7063 -3442.4018 2814.6211 -163.2453 34799.335 34956.581 24002.384 937.28724 -3397.3865 2777.8151 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802674 ave 802674 max 802674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802674 Ave neighs/atom = 530.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.716499 -8.9130607 -30.018564) to (7.716499 8.9130607 30.018564) with tilt (-0.03496106 0.41499688 -0.91568631) triclinic box = (-7.716499 -8.9152996 -30.018564) to (7.716499 8.9152996 30.018564) with tilt (-0.03496106 0.41499688 -0.91568631) triclinic box = (-7.716499 -8.9152996 -30.026104) to (7.716499 8.9152996 30.026104) with tilt (-0.03496106 0.41499688 -0.91568631) triclinic box = (-7.716499 -8.9152996 -30.026104) to (7.716499 8.9152996 30.026104) with tilt (-0.034969841 0.41499688 -0.91568631) triclinic box = (-7.716499 -8.9152996 -30.026104) to (7.716499 8.9152996 30.026104) with tilt (-0.034969841 0.41510113 -0.91568631) triclinic box = (-7.716499 -8.9152996 -30.026104) to (7.716499 8.9152996 30.026104) with tilt (-0.034969841 0.41510113 -0.91591633) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057525 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031987346 estimated relative force accuracy = 9.6328942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.27856128 -7.0791431 33351.016 33472.829 22558.371 912.39695 -3408.841 2875.0762 -163.24892 32914.893 33035.114 22263.381 900.46578 -3364.2645 2837.4796 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802056 ave 802056 max 802056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802056 Ave neighs/atom = 530.46032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184369 -8.9152996 -30.026104) to (7.7184369 8.9152996 30.026104) with tilt (-0.034969841 0.41510113 -0.91591633) triclinic box = (-7.7184369 -8.9175385 -30.026104) to (7.7184369 8.9175385 30.026104) with tilt (-0.034969841 0.41510113 -0.91591633) triclinic box = (-7.7184369 -8.9175385 -30.033645) to (7.7184369 8.9175385 30.033645) with tilt (-0.034969841 0.41510113 -0.91591633) triclinic box = (-7.7184369 -8.9175385 -30.033645) to (7.7184369 8.9175385 30.033645) with tilt (-0.034978623 0.41510113 -0.91591633) triclinic box = (-7.7184369 -8.9175385 -30.033645) to (7.7184369 8.9175385 30.033645) with tilt (-0.034978623 0.41520537 -0.91591633) triclinic box = (-7.7184369 -8.9175385 -30.033645) to (7.7184369 8.9175385 30.033645) with tilt (-0.034978623 0.41520537 -0.91614634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056207 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032010234 estimated relative force accuracy = 9.6397868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.26310126 -7.0792909 31443.532 31527.888 20798.328 875.12856 -3375.2094 2935.5816 -163.25233 31032.353 31115.607 20526.354 863.68474 -3331.0727 2897.1938 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14581 ave 14581 max 14581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801594 ave 801594 max 801594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801594 Ave neighs/atom = 530.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203747 -8.9175385 -30.033645) to (7.7203747 8.9175385 30.033645) with tilt (-0.034978623 0.41520537 -0.91614634) triclinic box = (-7.7203747 -8.9197774 -30.033645) to (7.7203747 8.9197774 30.033645) with tilt (-0.034978623 0.41520537 -0.91614634) triclinic box = (-7.7203747 -8.9197774 -30.041185) to (7.7203747 8.9197774 30.041185) with tilt (-0.034978623 0.41520537 -0.91614634) triclinic box = (-7.7203747 -8.9197774 -30.041185) to (7.7203747 8.9197774 30.041185) with tilt (-0.034987405 0.41520537 -0.91614634) triclinic box = (-7.7203747 -8.9197774 -30.041185) to (7.7203747 8.9197774 30.041185) with tilt (-0.034987405 0.41530961 -0.91614634) triclinic box = (-7.7203747 -8.9197774 -30.041185) to (7.7203747 8.9197774 30.041185) with tilt (-0.034987405 0.41530961 -0.91637635) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905489 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032033134 estimated relative force accuracy = 9.6466832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.24763877 -7.0794294 29538.099 29585.042 19040.128 837.96775 -3341.6372 2995.9668 -163.25552 29151.837 29198.166 18791.145 827.00987 -3297.9395 2956.7893 Loop time of 7.52e-07 on 1 procs for 0 steps with 1512 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14531 ave 14531 max 14531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801000 ave 801000 max 801000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801000 Ave neighs/atom = 529.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223126 -8.9197774 -30.041185) to (7.7223126 8.9197774 30.041185) with tilt (-0.034987405 0.41530961 -0.91637635) triclinic box = (-7.7223126 -8.9220163 -30.041185) to (7.7223126 8.9220163 30.041185) with tilt (-0.034987405 0.41530961 -0.91637635) triclinic box = (-7.7223126 -8.9220163 -30.048726) to (7.7223126 8.9220163 30.048726) with tilt (-0.034987405 0.41530961 -0.91637635) triclinic box = (-7.7223126 -8.9220163 -30.048726) to (7.7223126 8.9220163 30.048726) with tilt (-0.034996187 0.41530961 -0.91637635) triclinic box = (-7.7223126 -8.9220163 -30.048726) to (7.7223126 8.9220163 30.048726) with tilt (-0.034996187 0.41541386 -0.91637635) triclinic box = (-7.7223126 -8.9220163 -30.048726) to (7.7223126 8.9220163 30.048726) with tilt (-0.034996187 0.41541386 -0.91660637) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053573 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032056047 estimated relative force accuracy = 9.6535834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.232176 -7.079558 27634.704 27644.325 17284.02 800.81319 -3308.2047 3056.3271 -163.25849 27273.332 27282.827 17058.001 790.34117 -3264.9442 3016.3603 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14521 ave 14521 max 14521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800484 ave 800484 max 800484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800484 Ave neighs/atom = 529.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242504 -8.9220163 -30.048726) to (7.7242504 8.9220163 30.048726) with tilt (-0.034996187 0.41541386 -0.91660637) triclinic box = (-7.7242504 -8.9242552 -30.048726) to (7.7242504 8.9242552 30.048726) with tilt (-0.034996187 0.41541386 -0.91660637) triclinic box = (-7.7242504 -8.9242552 -30.056266) to (7.7242504 8.9242552 30.056266) with tilt (-0.034996187 0.41541386 -0.91660637) triclinic box = (-7.7242504 -8.9242552 -30.056266) to (7.7242504 8.9242552 30.056266) with tilt (-0.035004969 0.41541386 -0.91660637) triclinic box = (-7.7242504 -8.9242552 -30.056266) to (7.7242504 8.9242552 30.056266) with tilt (-0.035004969 0.4155181 -0.91660637) triclinic box = (-7.7242504 -8.9242552 -30.056266) to (7.7242504 8.9242552 30.056266) with tilt (-0.035004969 0.4155181 -0.91683638) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052256 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032078973 estimated relative force accuracy = 9.6604874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.21671077 -7.0796769 25733.581 25705.705 15529.761 763.5505 -3274.8207 3116.5755 -163.26123 25397.07 25369.558 15326.682 753.56575 -3231.9967 3075.8208 Loop time of 8.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799992 ave 799992 max 799992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799992 Ave neighs/atom = 529.09524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261882 -8.9242552 -30.056266) to (7.7261882 8.9242552 30.056266) with tilt (-0.035004969 0.4155181 -0.91683638) triclinic box = (-7.7261882 -8.9264941 -30.056266) to (7.7261882 8.9264941 30.056266) with tilt (-0.035004969 0.4155181 -0.91683638) triclinic box = (-7.7261882 -8.9264941 -30.063807) to (7.7261882 8.9264941 30.063807) with tilt (-0.035004969 0.4155181 -0.91683638) triclinic box = (-7.7261882 -8.9264941 -30.063807) to (7.7261882 8.9264941 30.063807) with tilt (-0.035013751 0.4155181 -0.91683638) triclinic box = (-7.7261882 -8.9264941 -30.063807) to (7.7261882 8.9264941 30.063807) with tilt (-0.035013751 0.41562235 -0.91683638) triclinic box = (-7.7261882 -8.9264941 -30.063807) to (7.7261882 8.9264941 30.063807) with tilt (-0.035013751 0.41562235 -0.9170664) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032101911 estimated relative force accuracy = 9.6673951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.20124372 -7.0797869 23834.338 23769.002 13777.401 726.42099 -3241.5027 3176.8028 -163.26377 23522.663 23458.181 13597.237 716.92177 -3199.1145 3135.2606 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799494 ave 799494 max 799494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799494 Ave neighs/atom = 528.76587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281261 -8.9264941 -30.063807) to (7.7281261 8.9264941 30.063807) with tilt (-0.035013751 0.41562235 -0.9170664) triclinic box = (-7.7281261 -8.928733 -30.063807) to (7.7281261 8.928733 30.063807) with tilt (-0.035013751 0.41562235 -0.9170664) triclinic box = (-7.7281261 -8.928733 -30.071347) to (7.7281261 8.928733 30.071347) with tilt (-0.035013751 0.41562235 -0.9170664) triclinic box = (-7.7281261 -8.928733 -30.071347) to (7.7281261 8.928733 30.071347) with tilt (-0.035022533 0.41562235 -0.9170664) triclinic box = (-7.7281261 -8.928733 -30.071347) to (7.7281261 8.928733 30.071347) with tilt (-0.035022533 0.41572659 -0.9170664) triclinic box = (-7.7281261 -8.928733 -30.071347) to (7.7281261 8.928733 30.071347) with tilt (-0.035022533 0.41572659 -0.91729641) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049624 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032124862 estimated relative force accuracy = 9.6743066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.18577565 -7.0798869 21937.194 21834.411 12027.039 689.30244 -3208.1012 3236.9621 -163.26607 21650.327 21548.888 11869.764 680.28862 -3166.1497 3194.6332 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798924 ave 798924 max 798924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798924 Ave neighs/atom = 528.38889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300639 -8.928733 -30.071347) to (7.7300639 8.928733 30.071347) with tilt (-0.035022533 0.41572659 -0.91729641) triclinic box = (-7.7300639 -8.9309719 -30.071347) to (7.7300639 8.9309719 30.071347) with tilt (-0.035022533 0.41572659 -0.91729641) triclinic box = (-7.7300639 -8.9309719 -30.078888) to (7.7300639 8.9309719 30.078888) with tilt (-0.035022533 0.41572659 -0.91729641) triclinic box = (-7.7300639 -8.9309719 -30.078888) to (7.7300639 8.9309719 30.078888) with tilt (-0.035031315 0.41572659 -0.91729641) triclinic box = (-7.7300639 -8.9309719 -30.078888) to (7.7300639 8.9309719 30.078888) with tilt (-0.035031315 0.41583084 -0.91729641) triclinic box = (-7.7300639 -8.9309719 -30.078888) to (7.7300639 8.9309719 30.078888) with tilt (-0.035031315 0.41583084 -0.91752642) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048308 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032147825 estimated relative force accuracy = 9.6812219e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.17030579 -7.0799776 20042.101 19901.84 10278.536 652.27931 -3174.8124 3297.0494 -163.26816 19780.015 19641.589 10144.126 643.74963 -3133.2962 3253.9347 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798228 ave 798228 max 798228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798228 Ave neighs/atom = 527.92857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7320018 -8.9309719 -30.078888) to (7.7320018 8.9309719 30.078888) with tilt (-0.035031315 0.41583084 -0.91752642) triclinic box = (-7.7320018 -8.9332108 -30.078888) to (7.7320018 8.9332108 30.078888) with tilt (-0.035031315 0.41583084 -0.91752642) triclinic box = (-7.7320018 -8.9332108 -30.086428) to (7.7320018 8.9332108 30.086428) with tilt (-0.035031315 0.41583084 -0.91752642) triclinic box = (-7.7320018 -8.9332108 -30.086428) to (7.7320018 8.9332108 30.086428) with tilt (-0.035040097 0.41583084 -0.91752642) triclinic box = (-7.7320018 -8.9332108 -30.086428) to (7.7320018 8.9332108 30.086428) with tilt (-0.035040097 0.41593508 -0.91752642) triclinic box = (-7.7320018 -8.9332108 -30.086428) to (7.7320018 8.9332108 30.086428) with tilt (-0.035040097 0.41593508 -0.91775644) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046992 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032170801 estimated relative force accuracy = 9.6881411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.15483596 -7.0800585 18149.22 17971.501 8532.0748 615.11572 -3141.5199 3357.0154 -163.27003 17911.888 17736.493 8420.5031 607.07202 -3100.439 3313.1166 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797790 ave 797790 max 797790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797790 Ave neighs/atom = 527.63889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339396 -8.9332108 -30.086428) to (7.7339396 8.9332108 30.086428) with tilt (-0.035040097 0.41593508 -0.91775644) triclinic box = (-7.7339396 -8.9354497 -30.086428) to (7.7339396 8.9354497 30.086428) with tilt (-0.035040097 0.41593508 -0.91775644) triclinic box = (-7.7339396 -8.9354497 -30.093969) to (7.7339396 8.9354497 30.093969) with tilt (-0.035040097 0.41593508 -0.91775644) triclinic box = (-7.7339396 -8.9354497 -30.093969) to (7.7339396 8.9354497 30.093969) with tilt (-0.035048879 0.41593508 -0.91775644) triclinic box = (-7.7339396 -8.9354497 -30.093969) to (7.7339396 8.9354497 30.093969) with tilt (-0.035048879 0.41603933 -0.91775644) triclinic box = (-7.7339396 -8.9354497 -30.093969) to (7.7339396 8.9354497 30.093969) with tilt (-0.035048879 0.41603933 -0.91798645) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045676 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032193789 estimated relative force accuracy = 9.6950639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.13936276 -7.0801297 16258.344 16043.068 6787.6593 578.07838 -3108.2903 3416.9932 -163.27167 16045.738 15833.278 6698.8989 570.519 -3067.644 3372.3101 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797406 ave 797406 max 797406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797406 Ave neighs/atom = 527.38492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358775 -8.9354497 -30.093969) to (7.7358775 8.9354497 30.093969) with tilt (-0.035048879 0.41603933 -0.91798645) triclinic box = (-7.7358775 -8.9376886 -30.093969) to (7.7358775 8.9376886 30.093969) with tilt (-0.035048879 0.41603933 -0.91798645) triclinic box = (-7.7358775 -8.9376886 -30.101509) to (7.7358775 8.9376886 30.101509) with tilt (-0.035048879 0.41603933 -0.91798645) triclinic box = (-7.7358775 -8.9376886 -30.101509) to (7.7358775 8.9376886 30.101509) with tilt (-0.035057661 0.41603933 -0.91798645) triclinic box = (-7.7358775 -8.9376886 -30.101509) to (7.7358775 8.9376886 30.101509) with tilt (-0.035057661 0.41614357 -0.91798645) triclinic box = (-7.7358775 -8.9376886 -30.101509) to (7.7358775 8.9376886 30.101509) with tilt (-0.035057661 0.41614357 -0.91821647) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904436 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003221679 estimated relative force accuracy = 9.7019906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.12388968 -7.0801914 14369.427 14116.891 5045.1363 540.94904 -3075.0635 3476.9412 -163.27309 14181.522 13932.288 4979.1624 533.87519 -3034.8518 3431.4742 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796872 ave 796872 max 796872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796872 Ave neighs/atom = 527.03175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378153 -8.9376886 -30.101509) to (7.7378153 8.9376886 30.101509) with tilt (-0.035057661 0.41614357 -0.91821647) triclinic box = (-7.7378153 -8.9399275 -30.101509) to (7.7378153 8.9399275 30.101509) with tilt (-0.035057661 0.41614357 -0.91821647) triclinic box = (-7.7378153 -8.9399275 -30.109049) to (7.7378153 8.9399275 30.109049) with tilt (-0.035057661 0.41614357 -0.91821647) triclinic box = (-7.7378153 -8.9399275 -30.109049) to (7.7378153 8.9399275 30.109049) with tilt (-0.035066443 0.41614357 -0.91821647) triclinic box = (-7.7378153 -8.9399275 -30.109049) to (7.7378153 8.9399275 30.109049) with tilt (-0.035066443 0.41624781 -0.91821647) triclinic box = (-7.7378153 -8.9399275 -30.109049) to (7.7378153 8.9399275 30.109049) with tilt (-0.035066443 0.41624781 -0.91844648) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043045 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032239804 estimated relative force accuracy = 9.7089211e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.10841341 -7.0802437 12482.657 12192.587 3304.5674 503.89588 -3041.9448 3536.8072 -163.2743 12319.425 12033.148 3261.3545 497.30657 -3002.1661 3490.5573 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796284 ave 796284 max 796284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796284 Ave neighs/atom = 526.64286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7397532 -8.9399275 -30.109049) to (7.7397532 8.9399275 30.109049) with tilt (-0.035066443 0.41624781 -0.91844648) triclinic box = (-7.7397532 -8.9421664 -30.109049) to (7.7397532 8.9421664 30.109049) with tilt (-0.035066443 0.41624781 -0.91844648) triclinic box = (-7.7397532 -8.9421664 -30.11659) to (7.7397532 8.9421664 30.11659) with tilt (-0.035066443 0.41624781 -0.91844648) triclinic box = (-7.7397532 -8.9421664 -30.11659) to (7.7397532 8.9421664 30.11659) with tilt (-0.035075225 0.41624781 -0.91844648) triclinic box = (-7.7397532 -8.9421664 -30.11659) to (7.7397532 8.9421664 30.11659) with tilt (-0.035075225 0.41635206 -0.91844648) triclinic box = (-7.7397532 -8.9421664 -30.11659) to (7.7397532 8.9421664 30.11659) with tilt (-0.035075225 0.41635206 -0.9186765) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904173 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003226283 estimated relative force accuracy = 9.7158553e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.09293491 -7.0802864 10597.893 10270.205 1565.7732 466.96582 -3008.9811 3596.5658 -163.27528 10459.307 10135.905 1545.298 460.85944 -2969.6335 3549.5344 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795840 ave 795840 max 795840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795840 Ave neighs/atom = 526.34921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741691 -8.9421664 -30.11659) to (7.741691 8.9421664 30.11659) with tilt (-0.035075225 0.41635206 -0.9186765) triclinic box = (-7.741691 -8.9444053 -30.11659) to (7.741691 8.9444053 30.11659) with tilt (-0.035075225 0.41635206 -0.9186765) triclinic box = (-7.741691 -8.9444053 -30.12413) to (7.741691 8.9444053 30.12413) with tilt (-0.035075225 0.41635206 -0.9186765) triclinic box = (-7.741691 -8.9444053 -30.12413) to (7.741691 8.9444053 30.12413) with tilt (-0.035084007 0.41635206 -0.9186765) triclinic box = (-7.741691 -8.9444053 -30.12413) to (7.741691 8.9444053 30.12413) with tilt (-0.035084007 0.4164563 -0.9186765) triclinic box = (-7.741691 -8.9444053 -30.12413) to (7.741691 8.9444053 30.12413) with tilt (-0.035084007 0.4164563 -0.91890651) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040415 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032285868 estimated relative force accuracy = 9.7227934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.077455109 -7.0803199 8715.0251 8349.7285 -171.12181 430.13184 -2975.96 3656.2963 -163.27606 8601.061 8240.5413 -168.8841 424.50712 -2937.0442 3608.4839 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795396 ave 795396 max 795396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795396 Ave neighs/atom = 526.05556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436289 -8.9444053 -30.12413) to (7.7436289 8.9444053 30.12413) with tilt (-0.035084007 0.4164563 -0.91890651) triclinic box = (-7.7436289 -8.9466442 -30.12413) to (7.7436289 8.9466442 30.12413) with tilt (-0.035084007 0.4164563 -0.91890651) triclinic box = (-7.7436289 -8.9466442 -30.131671) to (7.7436289 8.9466442 30.131671) with tilt (-0.035084007 0.4164563 -0.91890651) triclinic box = (-7.7436289 -8.9466442 -30.131671) to (7.7436289 8.9466442 30.131671) with tilt (-0.035092789 0.4164563 -0.91890651) triclinic box = (-7.7436289 -8.9466442 -30.131671) to (7.7436289 8.9466442 30.131671) with tilt (-0.035092789 0.41656055 -0.91890651) triclinic box = (-7.7436289 -8.9466442 -30.131671) to (7.7436289 8.9466442 30.131671) with tilt (-0.035092789 0.41656055 -0.91913652) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039101 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003230892 estimated relative force accuracy = 9.7297352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.06197284 -7.0803437 6834.2369 6431.4268 -1905.9179 393.26436 -2942.8944 3716 -163.27661 6744.8674 6347.3248 -1880.9947 388.12174 -2904.4109 3667.4068 Loop time of 8.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794838 ave 794838 max 794838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794838 Ave neighs/atom = 525.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7455667 -8.9466442 -30.131671) to (7.7455667 8.9466442 30.131671) with tilt (-0.035092789 0.41656055 -0.91913652) triclinic box = (-7.7455667 -8.9488831 -30.131671) to (7.7455667 8.9488831 30.131671) with tilt (-0.035092789 0.41656055 -0.91913652) triclinic box = (-7.7455667 -8.9488831 -30.139211) to (7.7455667 8.9488831 30.139211) with tilt (-0.035092789 0.41656055 -0.91913652) triclinic box = (-7.7455667 -8.9488831 -30.139211) to (7.7455667 8.9488831 30.139211) with tilt (-0.035101571 0.41656055 -0.91913652) triclinic box = (-7.7455667 -8.9488831 -30.139211) to (7.7455667 8.9488831 30.139211) with tilt (-0.035101571 0.41666479 -0.91913652) triclinic box = (-7.7455667 -8.9488831 -30.139211) to (7.7455667 8.9488831 30.139211) with tilt (-0.035101571 0.41666479 -0.91936654) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037786 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032331984 estimated relative force accuracy = 9.7366808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.04648958 -7.0803579 4955.4121 4515.2581 -3638.9266 356.52947 -2909.9419 3775.7577 -163.27693 4890.6115 4456.2133 -3591.3413 351.86723 -2871.8894 3726.3831 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794268 ave 794268 max 794268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794268 Ave neighs/atom = 525.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475045 -8.9488831 -30.139211) to (7.7475045 8.9488831 30.139211) with tilt (-0.035101571 0.41666479 -0.91936654) triclinic box = (-7.7475045 -8.951122 -30.139211) to (7.7475045 8.951122 30.139211) with tilt (-0.035101571 0.41666479 -0.91936654) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035101571 0.41666479 -0.91936654) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41666479 -0.91936654) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41676904 -0.91936654) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41676904 -0.91959655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036472 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235506 estimated relative force accuracy = 9.7436302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.031005151 -7.0803626 3078.947 2600.9467 -5370.2084 319.78018 -2877.0478 3835.3295 -163.27704 3038.6844 2566.9348 -5299.9836 315.5985 -2839.4254 3785.176 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793674 ave 793674 max 793674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793674 Ave neighs/atom = 524.91667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494424 -8.951122 -30.146752) to (7.7494424 8.951122 30.146752) with tilt (-0.035110353 0.41676904 -0.91959655) triclinic box = (-7.7494424 -8.9533609 -30.146752) to (7.7494424 8.9533609 30.146752) with tilt (-0.035110353 0.41676904 -0.91959655) triclinic box = (-7.7494424 -8.9533609 -30.154292) to (7.7494424 8.9533609 30.154292) with tilt (-0.035110353 0.41676904 -0.91959655) triclinic box = (-7.7494424 -8.9533609 -30.154292) to (7.7494424 8.9533609 30.154292) with tilt (-0.035119135 0.41676904 -0.91959655) triclinic box = (-7.7494424 -8.9533609 -30.154292) to (7.7494424 8.9533609 30.154292) with tilt (-0.035119135 0.41687328 -0.91959655) triclinic box = (-7.7494424 -8.9533609 -30.154292) to (7.7494424 8.9533609 30.154292) with tilt (-0.035119135 0.41687328 -0.91982657) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035158 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032378149 estimated relative force accuracy = 9.7505834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.015518495 -7.0803575 1204.5022 688.75746 -7099.3676 282.9021 -2844.2415 3894.8804 -163.27692 1188.7512 679.75076 -7006.5311 279.20266 -2807.0481 3843.9481 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793128 ave 793128 max 793128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793128 Ave neighs/atom = 524.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7513802 -8.9533609 -30.154292) to (7.7513802 8.9533609 30.154292) with tilt (-0.035119135 0.41687328 -0.91982657) triclinic box = (-7.7513802 -8.9555998 -30.154292) to (7.7513802 8.9555998 30.154292) with tilt (-0.035119135 0.41687328 -0.91982657) triclinic box = (-7.7513802 -8.9555998 -30.161833) to (7.7513802 8.9555998 30.161833) with tilt (-0.035119135 0.41687328 -0.91982657) triclinic box = (-7.7513802 -8.9555998 -30.161833) to (7.7513802 8.9555998 30.161833) with tilt (-0.035127917 0.41687328 -0.91982657) triclinic box = (-7.7513802 -8.9555998 -30.161833) to (7.7513802 8.9555998 30.161833) with tilt (-0.035127917 0.41697752 -0.91982657) triclinic box = (-7.7513802 -8.9555998 -30.161833) to (7.7513802 8.9555998 30.161833) with tilt (-0.035127917 0.41697752 -0.92005658) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033844 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032401251 estimated relative force accuracy = 9.7575404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.00044621506 -7.0803428 -667.56129 -1221.4663 -8826.7804 246.02356 -2811.5137 3954.3257 -163.27659 -658.83177 -1205.4935 -8711.3549 242.80637 -2774.7483 3902.6161 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792654 ave 792654 max 792654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792654 Ave neighs/atom = 524.24206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533181 -8.9555998 -30.161833) to (7.7533181 8.9555998 30.161833) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7533181 -8.9578387 -30.161833) to (7.7533181 8.9578387 30.161833) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7533181 -8.9578387 -30.169373) to (7.7533181 8.9578387 30.169373) with tilt (-0.035127917 0.41697752 -0.92005658) triclinic box = (-7.7533181 -8.9578387 -30.169373) to (7.7533181 8.9578387 30.169373) with tilt (-0.035136699 0.41697752 -0.92005658) triclinic box = (-7.7533181 -8.9578387 -30.169373) to (7.7533181 8.9578387 30.169373) with tilt (-0.035136699 0.41708177 -0.92005658) triclinic box = (-7.7533181 -8.9578387 -30.169373) to (7.7533181 8.9578387 30.169373) with tilt (-0.035136699 0.41708177 -0.92028659) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903253 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032424365 estimated relative force accuracy = 9.7645012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.015522796 -7.0803192 -2538.2867 -3129.8665 -10552.19 209.36642 -2778.7166 4013.7899 -163.27604 -2505.0942 -3088.938 -10414.202 206.62859 -2742.38 3961.3027 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791970 ave 791970 max 791970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791970 Ave neighs/atom = 523.78968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552559 -8.9578387 -30.169373) to (7.7552559 8.9578387 30.169373) with tilt (-0.035136699 0.41708177 -0.92028659) triclinic box = (-7.7552559 -8.9600776 -30.169373) to (7.7552559 8.9600776 30.169373) with tilt (-0.035136699 0.41708177 -0.92028659) triclinic box = (-7.7552559 -8.9600776 -30.176914) to (7.7552559 8.9600776 30.176914) with tilt (-0.035136699 0.41708177 -0.92028659) triclinic box = (-7.7552559 -8.9600776 -30.176914) to (7.7552559 8.9600776 30.176914) with tilt (-0.035145481 0.41708177 -0.92028659) triclinic box = (-7.7552559 -8.9600776 -30.176914) to (7.7552559 8.9600776 30.176914) with tilt (-0.035145481 0.41718601 -0.92028659) triclinic box = (-7.7552559 -8.9600776 -30.176914) to (7.7552559 8.9600776 30.176914) with tilt (-0.035145481 0.41718601 -0.92051661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031217 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032447492 estimated relative force accuracy = 9.7714657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.031014168 -7.0802855 -4406.9537 -5036.1281 -12275.637 172.74016 -2745.9085 4073.2626 -163.27526 -4349.3251 -4970.272 -12115.112 170.48128 -2710.0009 4019.9976 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791352 ave 791352 max 791352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791352 Ave neighs/atom = 523.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7571938 -8.9600776 -30.176914) to (7.7571938 8.9600776 30.176914) with tilt (-0.035145481 0.41718601 -0.92051661) triclinic box = (-7.7571938 -8.9623165 -30.176914) to (7.7571938 8.9623165 30.176914) with tilt (-0.035145481 0.41718601 -0.92051661) triclinic box = (-7.7571938 -8.9623165 -30.184454) to (7.7571938 8.9623165 30.184454) with tilt (-0.035145481 0.41718601 -0.92051661) triclinic box = (-7.7571938 -8.9623165 -30.184454) to (7.7571938 8.9623165 30.184454) with tilt (-0.035154263 0.41718601 -0.92051661) triclinic box = (-7.7571938 -8.9623165 -30.184454) to (7.7571938 8.9623165 30.184454) with tilt (-0.035154263 0.41729026 -0.92051661) triclinic box = (-7.7571938 -8.9623165 -30.184454) to (7.7571938 8.9623165 30.184454) with tilt (-0.035154263 0.41729026 -0.92074662) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029904 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032470631 estimated relative force accuracy = 9.7784341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.046508707 -7.0802424 -6273.6743 -6940.3257 -13997.229 136.24866 -2713.207 4132.6063 -163.27427 -6191.6351 -6849.5689 -13814.191 134.46697 -2677.7271 4078.5653 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790836 ave 790836 max 790836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790836 Ave neighs/atom = 523.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591316 -8.9623165 -30.184454) to (7.7591316 8.9623165 30.184454) with tilt (-0.035154263 0.41729026 -0.92074662) triclinic box = (-7.7591316 -8.9645554 -30.184454) to (7.7591316 8.9645554 30.184454) with tilt (-0.035154263 0.41729026 -0.92074662) triclinic box = (-7.7591316 -8.9645554 -30.191994) to (7.7591316 8.9645554 30.191994) with tilt (-0.035154263 0.41729026 -0.92074662) triclinic box = (-7.7591316 -8.9645554 -30.191994) to (7.7591316 8.9645554 30.191994) with tilt (-0.035163045 0.41729026 -0.92074662) triclinic box = (-7.7591316 -8.9645554 -30.191994) to (7.7591316 8.9645554 30.191994) with tilt (-0.035163045 0.4173945 -0.92074662) triclinic box = (-7.7591316 -8.9645554 -30.191994) to (7.7591316 8.9645554 30.191994) with tilt (-0.035163045 0.4173945 -0.92097664) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028591 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032493783 estimated relative force accuracy = 9.7854062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.062003408 -7.08019 -8138.4113 -8842.6669 -15716.757 99.699018 -2680.5426 4191.9116 -163.27306 -8031.9875 -8727.0337 -15511.233 98.39528 -2645.4899 4137.0951 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790416 ave 790416 max 790416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790416 Ave neighs/atom = 522.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610695 -8.9645554 -30.191994) to (7.7610695 8.9645554 30.191994) with tilt (-0.035163045 0.4173945 -0.92097664) triclinic box = (-7.7610695 -8.9667943 -30.191994) to (7.7610695 8.9667943 30.191994) with tilt (-0.035163045 0.4173945 -0.92097664) triclinic box = (-7.7610695 -8.9667943 -30.199535) to (7.7610695 8.9667943 30.199535) with tilt (-0.035163045 0.4173945 -0.92097664) triclinic box = (-7.7610695 -8.9667943 -30.199535) to (7.7610695 8.9667943 30.199535) with tilt (-0.035171827 0.4173945 -0.92097664) triclinic box = (-7.7610695 -8.9667943 -30.199535) to (7.7610695 8.9667943 30.199535) with tilt (-0.035171827 0.41749875 -0.92097664) triclinic box = (-7.7610695 -8.9667943 -30.199535) to (7.7610695 8.9667943 30.199535) with tilt (-0.035171827 0.41749875 -0.92120665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027278 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032516947 estimated relative force accuracy = 9.7923822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.077499092 -7.0801281 -10001.175 -10742.991 -17434.652 63.231926 -2647.9416 4251.0794 -163.27163 -9870.3919 -10602.508 -17206.664 62.405059 -2613.3151 4195.4892 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789834 ave 789834 max 789834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789834 Ave neighs/atom = 522.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7630073 -8.9667943 -30.199535) to (7.7630073 8.9667943 30.199535) with tilt (-0.035171827 0.41749875 -0.92120665) triclinic box = (-7.7630073 -8.9690332 -30.199535) to (7.7630073 8.9690332 30.199535) with tilt (-0.035171827 0.41749875 -0.92120665) triclinic box = (-7.7630073 -8.9690332 -30.207075) to (7.7630073 8.9690332 30.207075) with tilt (-0.035171827 0.41749875 -0.92120665) triclinic box = (-7.7630073 -8.9690332 -30.207075) to (7.7630073 8.9690332 30.207075) with tilt (-0.035180609 0.41749875 -0.92120665) triclinic box = (-7.7630073 -8.9690332 -30.207075) to (7.7630073 8.9690332 30.207075) with tilt (-0.035180609 0.41760299 -0.92120665) triclinic box = (-7.7630073 -8.9690332 -30.207075) to (7.7630073 8.9690332 30.207075) with tilt (-0.035180609 0.41760299 -0.92143667) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025965 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032540125 estimated relative force accuracy = 9.7993619e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.092998243 -7.0800564 -11861.909 -12641.098 -19150.554 26.90969 -2615.3306 4310.279 -163.26998 -11706.794 -12475.794 -18900.127 26.557799 -2581.1306 4253.9146 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789204 ave 789204 max 789204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789204 Ave neighs/atom = 521.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649451 -8.9690332 -30.207075) to (7.7649451 8.9690332 30.207075) with tilt (-0.035180609 0.41760299 -0.92143667) triclinic box = (-7.7649451 -8.9712721 -30.207075) to (7.7649451 8.9712721 30.207075) with tilt (-0.035180609 0.41760299 -0.92143667) triclinic box = (-7.7649451 -8.9712721 -30.214616) to (7.7649451 8.9712721 30.214616) with tilt (-0.035180609 0.41760299 -0.92143667) triclinic box = (-7.7649451 -8.9712721 -30.214616) to (7.7649451 8.9712721 30.214616) with tilt (-0.035189391 0.41760299 -0.92143667) triclinic box = (-7.7649451 -8.9712721 -30.214616) to (7.7649451 8.9712721 30.214616) with tilt (-0.035189391 0.41770724 -0.92143667) triclinic box = (-7.7649451 -8.9712721 -30.214616) to (7.7649451 8.9712721 30.214616) with tilt (-0.035189391 0.41770724 -0.92166668) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024653 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032563314 estimated relative force accuracy = 9.8063454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.10849789 -7.0799757 -13720.602 -14537.345 -20864.761 -9.4273887 -2582.7958 4369.3657 -163.26812 -13541.182 -14347.244 -20591.918 -9.3041093 -2549.0212 4312.2287 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14393 ave 14393 max 14393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788634 ave 788634 max 788634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788634 Ave neighs/atom = 521.58333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.766883 -8.9712721 -30.214616) to (7.766883 8.9712721 30.214616) with tilt (-0.035189391 0.41770724 -0.92166668) triclinic box = (-7.766883 -8.973511 -30.214616) to (7.766883 8.973511 30.214616) with tilt (-0.035189391 0.41770724 -0.92166668) triclinic box = (-7.766883 -8.973511 -30.222156) to (7.766883 8.973511 30.222156) with tilt (-0.035189391 0.41770724 -0.92166668) triclinic box = (-7.766883 -8.973511 -30.222156) to (7.766883 8.973511 30.222156) with tilt (-0.035198173 0.41770724 -0.92166668) triclinic box = (-7.766883 -8.973511 -30.222156) to (7.766883 8.973511 30.222156) with tilt (-0.035198173 0.41781148 -0.92166668) triclinic box = (-7.766883 -8.973511 -30.222156) to (7.766883 8.973511 30.222156) with tilt (-0.035198173 0.41781148 -0.92189669) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023341 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032586517 estimated relative force accuracy = 9.8133327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.12399745 -7.0798854 -15577.426 -16431.648 -22577.028 -45.79334 -2550.3035 4428.395 -163.26604 -15373.725 -16216.776 -22281.794 -45.194513 -2516.9539 4370.486 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788076 ave 788076 max 788076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788076 Ave neighs/atom = 521.21429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7688208 -8.973511 -30.222156) to (7.7688208 8.973511 30.222156) with tilt (-0.035198173 0.41781148 -0.92189669) triclinic box = (-7.7688208 -8.9757499 -30.222156) to (7.7688208 8.9757499 30.222156) with tilt (-0.035198173 0.41781148 -0.92189669) triclinic box = (-7.7688208 -8.9757499 -30.229697) to (7.7688208 8.9757499 30.229697) with tilt (-0.035198173 0.41781148 -0.92189669) triclinic box = (-7.7688208 -8.9757499 -30.229697) to (7.7688208 8.9757499 30.229697) with tilt (-0.035206955 0.41781148 -0.92189669) triclinic box = (-7.7688208 -8.9757499 -30.229697) to (7.7688208 8.9757499 30.229697) with tilt (-0.035206955 0.41791572 -0.92189669) triclinic box = (-7.7688208 -8.9757499 -30.229697) to (7.7688208 8.9757499 30.229697) with tilt (-0.035206955 0.41791572 -0.92212671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022029 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032609732 estimated relative force accuracy = 9.8203238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.13950064 -7.0797855 -17432.212 -18324.064 -24287.45 -82.187468 -2517.8724 4487.3701 -163.26373 -17204.256 -18084.445 -23969.85 -81.112724 -2484.9469 4428.69 Loop time of 8.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787578 ave 787578 max 787578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787578 Ave neighs/atom = 520.88492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707587 -8.9757499 -30.229697) to (7.7707587 8.9757499 30.229697) with tilt (-0.035206955 0.41791572 -0.92212671) triclinic box = (-7.7707587 -8.9779888 -30.229697) to (7.7707587 8.9779888 30.229697) with tilt (-0.035206955 0.41791572 -0.92212671) triclinic box = (-7.7707587 -8.9779888 -30.237237) to (7.7707587 8.9779888 30.237237) with tilt (-0.035206955 0.41791572 -0.92212671) triclinic box = (-7.7707587 -8.9779888 -30.237237) to (7.7707587 8.9779888 30.237237) with tilt (-0.035215737 0.41791572 -0.92212671) triclinic box = (-7.7707587 -8.9779888 -30.237237) to (7.7707587 8.9779888 30.237237) with tilt (-0.035215737 0.41801997 -0.92212671) triclinic box = (-7.7707587 -8.9779888 -30.237237) to (7.7707587 8.9779888 30.237237) with tilt (-0.035215737 0.41801997 -0.92235672) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020717 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032632959 estimated relative force accuracy = 9.8273187e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.15500533 -7.0796761 -19284.936 -20214.192 -25995.958 -118.38718 -2485.526 4546.3712 -163.26121 -19032.752 -19949.857 -25656.016 -116.83906 -2453.0235 4486.9195 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14353 ave 14353 max 14353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787230 ave 787230 max 787230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787230 Ave neighs/atom = 520.65476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726965 -8.9779888 -30.237237) to (7.7726965 8.9779888 30.237237) with tilt (-0.035215737 0.41801997 -0.92235672) triclinic box = (-7.7726965 -8.9802277 -30.237237) to (7.7726965 8.9802277 30.237237) with tilt (-0.035215737 0.41801997 -0.92235672) triclinic box = (-7.7726965 -8.9802277 -30.244778) to (7.7726965 8.9802277 30.244778) with tilt (-0.035215737 0.41801997 -0.92235672) triclinic box = (-7.7726965 -8.9802277 -30.244778) to (7.7726965 8.9802277 30.244778) with tilt (-0.035224519 0.41801997 -0.92235672) triclinic box = (-7.7726965 -8.9802277 -30.244778) to (7.7726965 8.9802277 30.244778) with tilt (-0.035224519 0.41812421 -0.92235672) triclinic box = (-7.7726965 -8.9802277 -30.244778) to (7.7726965 8.9802277 30.244778) with tilt (-0.035224519 0.41812421 -0.92258674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019406 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032656199 estimated relative force accuracy = 9.8343174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.17051078 -7.0795572 -21135.776 -22102.523 -27702.613 -154.67465 -2453.1772 4605.3058 -163.25847 -20859.389 -21813.494 -27340.353 -152.65201 -2421.0976 4545.0834 Loop time of 7.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786756 ave 786756 max 786756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786756 Ave neighs/atom = 520.34127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7746344 -8.9802277 -30.244778) to (7.7746344 8.9802277 30.244778) with tilt (-0.035224519 0.41812421 -0.92258674) triclinic box = (-7.7746344 -8.9824666 -30.244778) to (7.7746344 8.9824666 30.244778) with tilt (-0.035224519 0.41812421 -0.92258674) triclinic box = (-7.7746344 -8.9824666 -30.252318) to (7.7746344 8.9824666 30.252318) with tilt (-0.035224519 0.41812421 -0.92258674) triclinic box = (-7.7746344 -8.9824666 -30.252318) to (7.7746344 8.9824666 30.252318) with tilt (-0.035233301 0.41812421 -0.92258674) triclinic box = (-7.7746344 -8.9824666 -30.252318) to (7.7746344 8.9824666 30.252318) with tilt (-0.035233301 0.41822846 -0.92258674) triclinic box = (-7.7746344 -8.9824666 -30.252318) to (7.7746344 8.9824666 30.252318) with tilt (-0.035233301 0.41822846 -0.92281675) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032679452 estimated relative force accuracy = 9.8413199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.18601676 -7.0794285 -22984.521 -23988.831 -29407.374 -190.85478 -2420.8573 4664.1805 -163.2555 -22683.958 -23675.136 -29022.821 -188.35902 -2389.2004 4603.1883 Loop time of 7.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14303 ave 14303 max 14303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786228 ave 786228 max 786228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786228 Ave neighs/atom = 519.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765722 -8.9824666 -30.252318) to (7.7765722 8.9824666 30.252318) with tilt (-0.035233301 0.41822846 -0.92281675) triclinic box = (-7.7765722 -8.9847055 -30.252318) to (7.7765722 8.9847055 30.252318) with tilt (-0.035233301 0.41822846 -0.92281675) triclinic box = (-7.7765722 -8.9847055 -30.259859) to (7.7765722 8.9847055 30.259859) with tilt (-0.035233301 0.41822846 -0.92281675) triclinic box = (-7.7765722 -8.9847055 -30.259859) to (7.7765722 8.9847055 30.259859) with tilt (-0.035242083 0.41822846 -0.92281675) triclinic box = (-7.7765722 -8.9847055 -30.259859) to (7.7765722 8.9847055 30.259859) with tilt (-0.035242083 0.4183327 -0.92281675) triclinic box = (-7.7765722 -8.9847055 -30.259859) to (7.7765722 8.9847055 30.259859) with tilt (-0.035242083 0.4183327 -0.92304676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016783 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032702717 estimated relative force accuracy = 9.8483261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.20152635 -7.0792908 -24831.554 -25873.356 -31110.349 -227.13889 -2388.6517 4722.9021 -163.25232 -24506.839 -25535.017 -30703.527 -224.16866 -2357.4159 4661.142 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 atoms 410.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14293 ave 14293 max 14293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785688 ave 785688 max 785688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785688 Ave neighs/atom = 519.63492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785101 -8.9847055 -30.259859) to (7.7785101 8.9847055 30.259859) with tilt (-0.035242083 0.4183327 -0.92304676) triclinic box = (-7.7785101 -8.9869444 -30.259859) to (7.7785101 8.9869444 30.259859) with tilt (-0.035242083 0.4183327 -0.92304676) triclinic box = (-7.7785101 -8.9869444 -30.267399) to (7.7785101 8.9869444 30.267399) with tilt (-0.035242083 0.4183327 -0.92304676) triclinic box = (-7.7785101 -8.9869444 -30.267399) to (7.7785101 8.9869444 30.267399) with tilt (-0.035250865 0.4183327 -0.92304676) triclinic box = (-7.7785101 -8.9869444 -30.267399) to (7.7785101 8.9869444 30.267399) with tilt (-0.035250865 0.41843695 -0.92304676) triclinic box = (-7.7785101 -8.9869444 -30.267399) to (7.7785101 8.9869444 30.267399) with tilt (-0.035250865 0.41843695 -0.92327678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015472 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032725995 estimated relative force accuracy = 9.8553362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.21703679 -7.0791433 -26676.512 -27755.936 -32811.448 -263.41734 -2356.5262 4781.5774 -163.24892 -26327.67 -27392.98 -32382.381 -259.9727 -2325.7105 4719.05 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14200 ave 14200 max 14200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785184 ave 785184 max 785184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785184 Ave neighs/atom = 519.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804479 -8.9869444 -30.267399) to (7.7804479 8.9869444 30.267399) with tilt (-0.035250865 0.41843695 -0.92327678) triclinic box = (-7.7804479 -8.9891833 -30.267399) to (7.7804479 8.9891833 30.267399) with tilt (-0.035250865 0.41843695 -0.92327678) triclinic box = (-7.7804479 -8.9891833 -30.27494) to (7.7804479 8.9891833 30.27494) with tilt (-0.035250865 0.41843695 -0.92327678) triclinic box = (-7.7804479 -8.9891833 -30.27494) to (7.7804479 8.9891833 30.27494) with tilt (-0.035259647 0.41843695 -0.92327678) triclinic box = (-7.7804479 -8.9891833 -30.27494) to (7.7804479 8.9891833 30.27494) with tilt (-0.035259647 0.41854119 -0.92327678) triclinic box = (-7.7804479 -8.9891833 -30.27494) to (7.7804479 8.9891833 30.27494) with tilt (-0.035259647 0.41854119 -0.92350679) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014161 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032749285 estimated relative force accuracy = 9.86235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.2325483 -7.0789867 -28519.609 -29636.587 -34510.736 -299.64209 -2324.4044 4840.17 -163.24531 -28146.666 -29249.037 -34059.448 -295.72375 -2294.0088 4776.8763 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14195 ave 14195 max 14195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784704 ave 784704 max 784704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784704 Ave neighs/atom = 518.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823858 -8.9891833 -30.27494) to (7.7823858 8.9891833 30.27494) with tilt (-0.035259647 0.41854119 -0.92350679) triclinic box = (-7.7823858 -8.9914222 -30.27494) to (7.7823858 8.9914222 30.27494) with tilt (-0.035259647 0.41854119 -0.92350679) triclinic box = (-7.7823858 -8.9914222 -30.28248) to (7.7823858 8.9914222 30.28248) with tilt (-0.035259647 0.41854119 -0.92350679) triclinic box = (-7.7823858 -8.9914222 -30.28248) to (7.7823858 8.9914222 30.28248) with tilt (-0.035268429 0.41854119 -0.92350679) triclinic box = (-7.7823858 -8.9914222 -30.28248) to (7.7823858 8.9914222 30.28248) with tilt (-0.035268429 0.41864543 -0.92350679) triclinic box = (-7.7823858 -8.9914222 -30.28248) to (7.7823858 8.9914222 30.28248) with tilt (-0.035268429 0.41864543 -0.92373681) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012851 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772589 estimated relative force accuracy = 9.8693677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.24806179 -7.0788202 -30360.614 -31515.125 -36208.123 -335.82305 -2292.2871 4898.732 -163.24147 -29963.596 -31103.01 -35734.639 -331.43158 -2262.3114 4834.6726 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14180 ave 14180 max 14180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784128 ave 784128 max 784128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784128 Ave neighs/atom = 518.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843236 -8.9914222 -30.28248) to (7.7843236 8.9914222 30.28248) with tilt (-0.035268429 0.41864543 -0.92373681) triclinic box = (-7.7843236 -8.9936611 -30.28248) to (7.7843236 8.9936611 30.28248) with tilt (-0.035268429 0.41864543 -0.92373681) triclinic box = (-7.7843236 -8.9936611 -30.29002) to (7.7843236 8.9936611 30.29002) with tilt (-0.035268429 0.41864543 -0.92373681) triclinic box = (-7.7843236 -8.9936611 -30.29002) to (7.7843236 8.9936611 30.29002) with tilt (-0.035277211 0.41864543 -0.92373681) triclinic box = (-7.7843236 -8.9936611 -30.29002) to (7.7843236 8.9936611 30.29002) with tilt (-0.035277211 0.41874968 -0.92373681) triclinic box = (-7.7843236 -8.9936611 -30.29002) to (7.7843236 8.9936611 30.29002) with tilt (-0.035277211 0.41874968 -0.92396682) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011541 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032795904 estimated relative force accuracy = 9.8763891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.26357749 -7.0786438 -32199.678 -33391.447 -37903.625 -371.9186 -2260.2866 4957.1914 -163.23741 -31778.612 -32954.796 -37407.97 -367.05512 -2230.7295 4892.3675 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14164 ave 14164 max 14164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783696 ave 783696 max 783696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783696 Ave neighs/atom = 518.31746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862614 -8.9936611 -30.29002) to (7.7862614 8.9936611 30.29002) with tilt (-0.035277211 0.41874968 -0.92396682) triclinic box = (-7.7862614 -8.9959 -30.29002) to (7.7862614 8.9959 30.29002) with tilt (-0.035277211 0.41874968 -0.92396682) triclinic box = (-7.7862614 -8.9959 -30.297561) to (7.7862614 8.9959 30.297561) with tilt (-0.035277211 0.41874968 -0.92396682) triclinic box = (-7.7862614 -8.9959 -30.297561) to (7.7862614 8.9959 30.297561) with tilt (-0.035285993 0.41874968 -0.92396682) triclinic box = (-7.7862614 -8.9959 -30.297561) to (7.7862614 8.9959 30.297561) with tilt (-0.035285993 0.41885392 -0.92396682) triclinic box = (-7.7862614 -8.9959 -30.297561) to (7.7862614 8.9959 30.297561) with tilt (-0.035285993 0.41885392 -0.92419684) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29010231 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032819232 estimated relative force accuracy = 9.8834144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.27909368 -7.0784582 -34036.71 -35266.023 -39597.22 -407.99383 -2228.2936 5015.6497 -163.23312 -33591.621 -34804.858 -39079.418 -402.65861 -2199.1548 4950.0614 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783114 ave 783114 max 783114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783114 Ave neighs/atom = 517.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7881993 -8.9959 -30.297561) to (7.7881993 8.9959 30.297561) with tilt (-0.035285993 0.41885392 -0.92419684) triclinic box = (-7.7881993 -8.9981389 -30.297561) to (7.7881993 8.9981389 30.297561) with tilt (-0.035285993 0.41885392 -0.92419684) triclinic box = (-7.7881993 -8.9981389 -30.305101) to (7.7881993 8.9981389 30.305101) with tilt (-0.035285993 0.41885392 -0.92419684) triclinic box = (-7.7881993 -8.9981389 -30.305101) to (7.7881993 8.9981389 30.305101) with tilt (-0.035294775 0.41885392 -0.92419684) triclinic box = (-7.7881993 -8.9981389 -30.305101) to (7.7881993 8.9981389 30.305101) with tilt (-0.035294775 0.41895817 -0.92419684) triclinic box = (-7.7881993 -8.9981389 -30.305101) to (7.7881993 8.9981389 30.305101) with tilt (-0.035294775 0.41895817 -0.92442685) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29008921 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032842573 estimated relative force accuracy = 9.8904434e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.29461195 -7.0782622 -35871.803 -37138.608 -41289.023 -444.0975 -2196.3284 5073.9951 -163.22861 -35402.717 -36652.956 -40749.097 -438.29015 -2167.6076 5007.6438 Loop time of 7.32e-07 on 1 procs for 0 steps with 1512 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782298 ave 782298 max 782298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782298 Ave neighs/atom = 517.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901371 -8.9981389 -30.305101) to (7.7901371 8.9981389 30.305101) with tilt (-0.035294775 0.41895817 -0.92442685) triclinic box = (-7.7901371 -9.0003778 -30.305101) to (7.7901371 9.0003778 30.305101) with tilt (-0.035294775 0.41895817 -0.92442685) triclinic box = (-7.7901371 -9.0003778 -30.312642) to (7.7901371 9.0003778 30.312642) with tilt (-0.035294775 0.41895817 -0.92442685) triclinic box = (-7.7901371 -9.0003778 -30.312642) to (7.7901371 9.0003778 30.312642) with tilt (-0.035303557 0.41895817 -0.92442685) triclinic box = (-7.7901371 -9.0003778 -30.312642) to (7.7901371 9.0003778 30.312642) with tilt (-0.035303557 0.41906241 -0.92442685) triclinic box = (-7.7901371 -9.0003778 -30.312642) to (7.7901371 9.0003778 30.312642) with tilt (-0.035303557 0.41906241 -0.92465686) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29007611 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032865927 estimated relative force accuracy = 9.8974763e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 19954 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0.31013177 -7.0780574 -37704.94 -39009.164 -42978.801 -480.13918 -2164.4568 5132.2269 -163.22388 -37211.882 -38499.052 -42416.779 -473.86053 -2136.1527 5065.1141 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14159 ave 14159 max 14159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 781680 ave 781680 max 781680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 781680 Ave neighs/atom = 516.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 101.87853921929895762 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-7.7475045 -9.0003778 -30.312642) to (7.7475045 9.0003778 30.312642) with tilt (-0.035303557 0.41906241 -0.92465686) triclinic box = (-7.7475045 -8.951122 -30.312642) to (7.7475045 8.951122 30.312642) with tilt (-0.035303557 0.41906241 -0.92465686) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035303557 0.41906241 -0.92465686) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41906241 -0.92465686) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41676904 -0.92465686) triclinic box = (-7.7475045 -8.951122 -30.146752) to (7.7475045 8.951122 30.146752) with tilt (-0.035110353 0.41676904 -0.91959655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036472 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235506 estimated relative force accuracy = 9.7436302e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 19954 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 19954 0 -7.0803626 3078.947 2600.9467 -5370.2084 319.78018 -2877.0478 3835.3295 -163.27704 3038.6844 2566.9348 -5299.9836 315.5985 -2839.4254 3785.176 20000 0 -7.0804212 0.91867425 6.9921191 2.5374653 -5.7400138 -672.51359 493.53225 -163.27839 0.90666099 6.900685 2.5042835 -5.6649532 -663.71931 487.07846 20006 0 -7.0804218 62.430958 70.709739 50.310746 -0.96433847 -396.73323 228.27961 -163.27841 61.614565 69.785087 49.652845 -0.95172807 -391.54525 225.29446 Loop time of 2.27857 on 1 procs for 52 steps with 1512 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 = -163.277042058233 -163.278406408184 -163.278406408184 Force two-norm initial, final = 1650.3593 39.064749 Force max component initial, final = 1292.7699 24.571465 Final line search alpha, max atom move = 7.9487529e-09 1.953125e-07 Iterations, force evaluations = 52 72 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1586 | 1.1586 | 1.1586 | 0.0 | 50.85 Bond | 0.075677 | 0.075677 | 0.075677 | 0.0 | 3.32 Kspace | 0.38282 | 0.38282 | 0.38282 | 0.0 | 16.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003386 | 0.003386 | 0.003386 | 0.0 | 0.15 Output | 4.9574e-05 | 4.9574e-05 | 4.9574e-05 | 0.0 | 0.00 Modify | 0.00046064 | 0.00046064 | 0.00046064 | 0.0 | 0.02 Other | | 0.6575 | | | 28.86 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793674 ave 793674 max 793674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793674 Ave neighs/atom = 524.91667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036185 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032363636 estimated relative force accuracy = 9.7462129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 20006 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20006 0.08913064 -7.0804218 62.409012 69.949757 50.298914 -0.94442672 -396.74062 228.22124 -163.27841 61.592906 69.035043 49.641168 -0.9320767 -391.55255 225.23685 20214 0.00043106756 -7.080489 -598.23359 -1070.394 -7673.236 220.77714 -2528.486 3688.8947 -163.27996 -590.41065 -1056.3968 -7572.8951 217.89009 -2495.4216 3640.6561 Loop time of 4.6011 on 1 procs for 208 steps with 1512 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 = -163.27840640149 -163.279955700119 -163.279955884378 Force two-norm initial, final = 48.458388 0.2305179 Force max component initial, final = 2.0554014 0.0099406541 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 208 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3 | 3.3 | 3.3 | 0.0 | 71.72 Bond | 0.19384 | 0.19384 | 0.19384 | 0.0 | 4.21 Kspace | 1.0909 | 1.0909 | 1.0909 | 0.0 | 23.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0098471 | 0.0098471 | 0.0098471 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006548 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793770 ave 793770 max 793770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793770 Ave neighs/atom = 524.98016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-7.7129826 -8.9560025 -30.112227) to (7.7129826 8.9560025 30.112227) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7129826 -8.9112225 -30.112227) to (7.7129826 8.9112225 30.112227) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7129826 -8.9112225 -29.961666) to (7.7129826 8.9112225 29.961666) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7129826 -8.9112225 -29.961666) to (7.7129826 8.9112225 29.961666) with tilt (-0.035351927 0.36214927 -0.84239108) triclinic box = (-7.7129826 -8.9112225 -29.961666) to (7.7129826 8.9112225 29.961666) with tilt (-0.035351927 0.36033852 -0.84239108) triclinic box = (-7.7129826 -8.9112225 -29.961666) to (7.7129826 8.9112225 29.961666) with tilt (-0.035351927 0.36033852 -0.83817913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062494 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003190468 estimated relative force accuracy = 9.6079996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.30953691 -7.0789166 37318.828 37606.927 27313.486 956.51216 -3181.926 2479.6009 -163.2437 36830.82 37115.152 26956.315 944.0041 -3140.3168 2447.1758 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804846 ave 804846 max 804846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804846 Ave neighs/atom = 532.30556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7149205 -8.9112225 -29.961666) to (7.7149205 8.9112225 29.961666) with tilt (-0.035351927 0.36033852 -0.83817913) triclinic box = (-7.7149205 -8.9134615 -29.961666) to (7.7149205 8.9134615 29.961666) with tilt (-0.035351927 0.36033852 -0.83817913) triclinic box = (-7.7149205 -8.9134615 -29.969194) to (7.7149205 8.9134615 29.969194) with tilt (-0.035351927 0.36033852 -0.83817913) triclinic box = (-7.7149205 -8.9134615 -29.969194) to (7.7149205 8.9134615 29.969194) with tilt (-0.035360809 0.36033852 -0.83817913) triclinic box = (-7.7149205 -8.9134615 -29.969194) to (7.7149205 8.9134615 29.969194) with tilt (-0.035360809 0.36042906 -0.83817913) triclinic box = (-7.7149205 -8.9134615 -29.969194) to (7.7149205 8.9134615 29.969194) with tilt (-0.035360809 0.36042906 -0.83838972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061176 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031927509 estimated relative force accuracy = 9.6148744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.2940761 -7.0790858 35403.32 35653.451 25545.551 919.48436 -3148.9101 2540.6199 -163.2476 34940.36 35187.221 25211.499 907.46051 -3107.7326 2507.3968 Loop time of 7.32e-07 on 1 procs for 0 steps with 1512 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14760 ave 14760 max 14760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804174 ave 804174 max 804174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804174 Ave neighs/atom = 531.86111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7168585 -8.9134615 -29.969194) to (7.7168585 8.9134615 29.969194) with tilt (-0.035360809 0.36042906 -0.83838972) triclinic box = (-7.7168585 -8.9157005 -29.969194) to (7.7168585 8.9157005 29.969194) with tilt (-0.035360809 0.36042906 -0.83838972) triclinic box = (-7.7168585 -8.9157005 -29.976722) to (7.7168585 8.9157005 29.976722) with tilt (-0.035360809 0.36042906 -0.83838972) triclinic box = (-7.7168585 -8.9157005 -29.976722) to (7.7168585 8.9157005 29.976722) with tilt (-0.035369691 0.36042906 -0.83838972) triclinic box = (-7.7168585 -8.9157005 -29.976722) to (7.7168585 8.9157005 29.976722) with tilt (-0.035369691 0.3605196 -0.83838972) triclinic box = (-7.7168585 -8.9157005 -29.976722) to (7.7168585 8.9157005 29.976722) with tilt (-0.035369691 0.3605196 -0.83860032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059859 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003195035 estimated relative force accuracy = 9.6217529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.27861443 -7.0792459 33489.84 33702.023 23779.49 882.48251 -3115.877 2601.5473 -163.25129 33051.903 33261.311 23468.532 870.94252 -3075.1315 2567.5276 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803442 ave 803442 max 803442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803442 Ave neighs/atom = 531.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7187964 -8.9157005 -29.976722) to (7.7187964 8.9157005 29.976722) with tilt (-0.035369691 0.3605196 -0.83860032) triclinic box = (-7.7187964 -8.9179395 -29.976722) to (7.7187964 8.9179395 29.976722) with tilt (-0.035369691 0.3605196 -0.83860032) triclinic box = (-7.7187964 -8.9179395 -29.98425) to (7.7187964 8.9179395 29.98425) with tilt (-0.035369691 0.3605196 -0.83860032) triclinic box = (-7.7187964 -8.9179395 -29.98425) to (7.7187964 8.9179395 29.98425) with tilt (-0.035378574 0.3605196 -0.83860032) triclinic box = (-7.7187964 -8.9179395 -29.98425) to (7.7187964 8.9179395 29.98425) with tilt (-0.035378574 0.36061013 -0.83860032) triclinic box = (-7.7187964 -8.9179395 -29.98425) to (7.7187964 8.9179395 29.98425) with tilt (-0.035378574 0.36061013 -0.83881092) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058542 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031973203 estimated relative force accuracy = 9.6286352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.26315068 -7.0793961 31578.531 31752.649 22015.572 845.50177 -3082.9487 2662.3814 -163.25475 31165.587 31337.428 21727.68 834.44537 -3042.6338 2627.5662 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802878 ave 802878 max 802878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802878 Ave neighs/atom = 531.00397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7207343 -8.9179395 -29.98425) to (7.7207343 8.9179395 29.98425) with tilt (-0.035378574 0.36061013 -0.83881092) triclinic box = (-7.7207343 -8.9201785 -29.98425) to (7.7207343 8.9201785 29.98425) with tilt (-0.035378574 0.36061013 -0.83881092) triclinic box = (-7.7207343 -8.9201785 -29.991778) to (7.7207343 8.9201785 29.991778) with tilt (-0.035378574 0.36061013 -0.83881092) triclinic box = (-7.7207343 -8.9201785 -29.991778) to (7.7207343 8.9201785 29.991778) with tilt (-0.035387456 0.36061013 -0.83881092) triclinic box = (-7.7207343 -8.9201785 -29.991778) to (7.7207343 8.9201785 29.991778) with tilt (-0.035387456 0.36070067 -0.83881092) triclinic box = (-7.7207343 -8.9201785 -29.991778) to (7.7207343 8.9201785 29.991778) with tilt (-0.035387456 0.36070067 -0.83902152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057225 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003199607 estimated relative force accuracy = 9.6355213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.247685 -7.0795374 29669.093 29805.387 20253.484 808.60844 -3049.9419 2723.2793 -163.25801 29281.118 29415.63 19988.635 798.03448 -3010.0586 2687.6677 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802284 ave 802284 max 802284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802284 Ave neighs/atom = 530.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7226723 -8.9201785 -29.991778) to (7.7226723 8.9201785 29.991778) with tilt (-0.035387456 0.36070067 -0.83902152) triclinic box = (-7.7226723 -8.9224175 -29.991778) to (7.7226723 8.9224175 29.991778) with tilt (-0.035387456 0.36070067 -0.83902152) triclinic box = (-7.7226723 -8.9224175 -29.999306) to (7.7226723 8.9224175 29.999306) with tilt (-0.035387456 0.36070067 -0.83902152) triclinic box = (-7.7226723 -8.9224175 -29.999306) to (7.7226723 8.9224175 29.999306) with tilt (-0.035396339 0.36070067 -0.83902152) triclinic box = (-7.7226723 -8.9224175 -29.999306) to (7.7226723 8.9224175 29.999306) with tilt (-0.035396339 0.36079121 -0.83902152) triclinic box = (-7.7226723 -8.9224175 -29.999306) to (7.7226723 8.9224175 29.999306) with tilt (-0.035396339 0.36079121 -0.83923212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055909 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032018948 estimated relative force accuracy = 9.6424112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.23221805 -7.0796685 27761.85 27860.24 18493.461 771.67934 -3017.0213 2784.1192 -163.26104 27398.816 27495.919 18251.627 761.5883 -2977.5685 2747.712 Loop time of 8.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801732 ave 801732 max 801732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801732 Ave neighs/atom = 530.24603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7246102 -8.9224175 -29.999306) to (7.7246102 8.9224175 29.999306) with tilt (-0.035396339 0.36079121 -0.83923212) triclinic box = (-7.7246102 -8.9246565 -29.999306) to (7.7246102 8.9246565 29.999306) with tilt (-0.035396339 0.36079121 -0.83923212) triclinic box = (-7.7246102 -8.9246565 -30.006835) to (7.7246102 8.9246565 30.006835) with tilt (-0.035396339 0.36079121 -0.83923212) triclinic box = (-7.7246102 -8.9246565 -30.006835) to (7.7246102 8.9246565 30.006835) with tilt (-0.035405221 0.36079121 -0.83923212) triclinic box = (-7.7246102 -8.9246565 -30.006835) to (7.7246102 8.9246565 30.006835) with tilt (-0.035405221 0.36088174 -0.83923212) triclinic box = (-7.7246102 -8.9246565 -30.006835) to (7.7246102 8.9246565 30.006835) with tilt (-0.035405221 0.36088174 -0.83944271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054593 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003204184 estimated relative force accuracy = 9.6493048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.21674918 -7.0797899 25856.776 25917.157 16735.49 734.73516 -2984.1441 2844.8457 -163.26384 25518.653 25578.246 16516.644 725.12722 -2945.1213 2807.6444 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801204 ave 801204 max 801204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801204 Ave neighs/atom = 529.89683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7265482 -8.9246565 -30.006835) to (7.7265482 8.9246565 30.006835) with tilt (-0.035405221 0.36088174 -0.83944271) triclinic box = (-7.7265482 -8.9268955 -30.006835) to (7.7265482 8.9268955 30.006835) with tilt (-0.035405221 0.36088174 -0.83944271) triclinic box = (-7.7265482 -8.9268955 -30.014363) to (7.7265482 8.9268955 30.014363) with tilt (-0.035405221 0.36088174 -0.83944271) triclinic box = (-7.7265482 -8.9268955 -30.014363) to (7.7265482 8.9268955 30.014363) with tilt (-0.035414103 0.36088174 -0.83944271) triclinic box = (-7.7265482 -8.9268955 -30.014363) to (7.7265482 8.9268955 30.014363) with tilt (-0.035414103 0.36097228 -0.83944271) triclinic box = (-7.7265482 -8.9268955 -30.014363) to (7.7265482 8.9268955 30.014363) with tilt (-0.035414103 0.36097228 -0.83965331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053276 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032064743 estimated relative force accuracy = 9.6562023e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.20127851 -7.079902 23953.627 23976.206 14979.54 697.8376 -2951.3335 2905.5685 -163.26642 23640.392 23662.675 14783.657 688.71216 -2912.7397 2867.5731 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800634 ave 800634 max 800634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800634 Ave neighs/atom = 529.51984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7284861 -8.9268955 -30.014363) to (7.7284861 8.9268955 30.014363) with tilt (-0.035414103 0.36097228 -0.83965331) triclinic box = (-7.7284861 -8.9291345 -30.014363) to (7.7284861 8.9291345 30.014363) with tilt (-0.035414103 0.36097228 -0.83965331) triclinic box = (-7.7284861 -8.9291345 -30.021891) to (7.7284861 8.9291345 30.021891) with tilt (-0.035414103 0.36097228 -0.83965331) triclinic box = (-7.7284861 -8.9291345 -30.021891) to (7.7284861 8.9291345 30.021891) with tilt (-0.035422986 0.36097228 -0.83965331) triclinic box = (-7.7284861 -8.9291345 -30.021891) to (7.7284861 8.9291345 30.021891) with tilt (-0.035422986 0.36106282 -0.83965331) triclinic box = (-7.7284861 -8.9291345 -30.021891) to (7.7284861 8.9291345 30.021891) with tilt (-0.035422986 0.36106282 -0.83986391) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905196 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003208766 estimated relative force accuracy = 9.6631035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.1858068 -7.0800043 22052.625 22037.164 13225.57 660.97375 -2918.5511 2966.185 -163.26878 21764.249 21748.99 13052.623 652.33037 -2880.386 2927.397 Loop time of 7.91e-07 on 1 procs for 0 steps with 1512 atoms 379.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800070 ave 800070 max 800070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800070 Ave neighs/atom = 529.14683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730424 -8.9291345 -30.021891) to (7.730424 8.9291345 30.021891) with tilt (-0.035422986 0.36106282 -0.83986391) triclinic box = (-7.730424 -8.9313735 -30.021891) to (7.730424 8.9313735 30.021891) with tilt (-0.035422986 0.36106282 -0.83986391) triclinic box = (-7.730424 -8.9313735 -30.029419) to (7.730424 8.9313735 30.029419) with tilt (-0.035422986 0.36106282 -0.83986391) triclinic box = (-7.730424 -8.9313735 -30.029419) to (7.730424 8.9313735 30.029419) with tilt (-0.035431868 0.36106282 -0.83986391) triclinic box = (-7.730424 -8.9313735 -30.029419) to (7.730424 8.9313735 30.029419) with tilt (-0.035431868 0.36115336 -0.83986391) triclinic box = (-7.730424 -8.9313735 -30.029419) to (7.730424 8.9313735 30.029419) with tilt (-0.035431868 0.36115336 -0.84007451) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050645 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032110589 estimated relative force accuracy = 9.6700084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.17033315 -7.080097 20153.698 20100.369 11473.413 624.06917 -2885.7824 3026.712 -163.27092 19890.154 19837.522 11323.378 615.90839 -2848.0458 2987.1325 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14596 ave 14596 max 14596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799458 ave 799458 max 799458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799458 Ave neighs/atom = 528.74206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.732362 -8.9313735 -30.029419) to (7.732362 8.9313735 30.029419) with tilt (-0.035431868 0.36115336 -0.84007451) triclinic box = (-7.732362 -8.9336125 -30.029419) to (7.732362 8.9336125 30.029419) with tilt (-0.035431868 0.36115336 -0.84007451) triclinic box = (-7.732362 -8.9336125 -30.036947) to (7.732362 8.9336125 30.036947) with tilt (-0.035431868 0.36115336 -0.84007451) triclinic box = (-7.732362 -8.9336125 -30.036947) to (7.732362 8.9336125 30.036947) with tilt (-0.035440751 0.36115336 -0.84007451) triclinic box = (-7.732362 -8.9336125 -30.036947) to (7.732362 8.9336125 30.036947) with tilt (-0.035440751 0.36124389 -0.84007451) triclinic box = (-7.732362 -8.9336125 -30.036947) to (7.732362 8.9336125 30.036947) with tilt (-0.035440751 0.36124389 -0.8402851) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049329 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213353 estimated relative force accuracy = 9.6769172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.15485759 -7.0801804 18256.85 18165.552 9723.229 587.24357 -2853.1163 3087.2662 -163.27284 18018.11 17928.006 9596.0809 579.56435 -2815.8068 3046.8949 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14556 ave 14556 max 14556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798978 ave 798978 max 798978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798978 Ave neighs/atom = 528.4246 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7342999 -8.9336125 -30.036947) to (7.7342999 8.9336125 30.036947) with tilt (-0.035440751 0.36124389 -0.8402851) triclinic box = (-7.7342999 -8.9358515 -30.036947) to (7.7342999 8.9358515 30.036947) with tilt (-0.035440751 0.36124389 -0.8402851) triclinic box = (-7.7342999 -8.9358515 -30.044475) to (7.7342999 8.9358515 30.044475) with tilt (-0.035440751 0.36124389 -0.8402851) triclinic box = (-7.7342999 -8.9358515 -30.044475) to (7.7342999 8.9358515 30.044475) with tilt (-0.035449633 0.36124389 -0.8402851) triclinic box = (-7.7342999 -8.9358515 -30.044475) to (7.7342999 8.9358515 30.044475) with tilt (-0.035449633 0.36133443 -0.8402851) triclinic box = (-7.7342999 -8.9358515 -30.044475) to (7.7342999 8.9358515 30.044475) with tilt (-0.035449633 0.36133443 -0.8404957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048014 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032156484 estimated relative force accuracy = 9.6838298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.13938282 -7.0802544 16362.001 16232.636 7974.7924 550.50024 -2820.4714 3147.6473 -163.27455 16148.039 16020.366 7870.5082 543.30149 -2783.5889 3106.4864 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798390 ave 798390 max 798390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798390 Ave neighs/atom = 528.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7362378 -8.9358515 -30.044475) to (7.7362378 8.9358515 30.044475) with tilt (-0.035449633 0.36133443 -0.8404957) triclinic box = (-7.7362378 -8.9380905 -30.044475) to (7.7362378 8.9380905 30.044475) with tilt (-0.035449633 0.36133443 -0.8404957) triclinic box = (-7.7362378 -8.9380905 -30.052003) to (7.7362378 8.9380905 30.052003) with tilt (-0.035449633 0.36133443 -0.8404957) triclinic box = (-7.7362378 -8.9380905 -30.052003) to (7.7362378 8.9380905 30.052003) with tilt (-0.035458515 0.36133443 -0.8404957) triclinic box = (-7.7362378 -8.9380905 -30.052003) to (7.7362378 8.9380905 30.052003) with tilt (-0.035458515 0.36142497 -0.8404957) triclinic box = (-7.7362378 -8.9380905 -30.052003) to (7.7362378 8.9380905 30.052003) with tilt (-0.035458515 0.36142497 -0.8407063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046699 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032179451 estimated relative force accuracy = 9.6907461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.12390388 -7.0803185 14469.318 14302.131 6228.3898 513.7066 -2787.8479 3208.0268 -163.27603 14280.107 14115.105 6146.9428 506.98899 -2751.3919 3166.0762 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14516 ave 14516 max 14516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797772 ave 797772 max 797772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797772 Ave neighs/atom = 527.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7381758 -8.9380905 -30.052003) to (7.7381758 8.9380905 30.052003) with tilt (-0.035458515 0.36142497 -0.8407063) triclinic box = (-7.7381758 -8.9403295 -30.052003) to (7.7381758 8.9403295 30.052003) with tilt (-0.035458515 0.36142497 -0.8407063) triclinic box = (-7.7381758 -8.9403295 -30.059531) to (7.7381758 8.9403295 30.059531) with tilt (-0.035458515 0.36142497 -0.8407063) triclinic box = (-7.7381758 -8.9403295 -30.059531) to (7.7381758 8.9403295 30.059531) with tilt (-0.035467398 0.36142497 -0.8407063) triclinic box = (-7.7381758 -8.9403295 -30.059531) to (7.7381758 8.9403295 30.059531) with tilt (-0.035467398 0.36151551 -0.8407063) triclinic box = (-7.7381758 -8.9403295 -30.059531) to (7.7381758 8.9403295 30.059531) with tilt (-0.035467398 0.36151551 -0.8409169) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045384 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003220243 estimated relative force accuracy = 9.6976662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.10842352 -7.0803735 12578.57 12373.426 4483.8502 476.92959 -2755.3177 3268.3472 -163.27729 12414.083 12211.622 4425.216 470.69291 -2719.2872 3225.6079 Loop time of 7.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797268 ave 797268 max 797268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797268 Ave neighs/atom = 527.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7401137 -8.9403295 -30.059531) to (7.7401137 8.9403295 30.059531) with tilt (-0.035467398 0.36151551 -0.8409169) triclinic box = (-7.7401137 -8.9425685 -30.059531) to (7.7401137 8.9425685 30.059531) with tilt (-0.035467398 0.36151551 -0.8409169) triclinic box = (-7.7401137 -8.9425685 -30.067059) to (7.7401137 8.9425685 30.067059) with tilt (-0.035467398 0.36151551 -0.8409169) triclinic box = (-7.7401137 -8.9425685 -30.067059) to (7.7401137 8.9425685 30.067059) with tilt (-0.03547628 0.36151551 -0.8409169) triclinic box = (-7.7401137 -8.9425685 -30.067059) to (7.7401137 8.9425685 30.067059) with tilt (-0.03547628 0.36160604 -0.8409169) triclinic box = (-7.7401137 -8.9425685 -30.067059) to (7.7401137 8.9425685 30.067059) with tilt (-0.03547628 0.36160604 -0.8411275) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044069 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032225422 estimated relative force accuracy = 9.7045901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.092941409 -7.0804188 10689.946 10446.775 2741.3113 440.19583 -2722.825 3328.5653 -163.27834 10550.156 10310.166 2705.4639 434.43951 -2687.2194 3285.0385 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796872 ave 796872 max 796872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796872 Ave neighs/atom = 527.03175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7420516 -8.9425685 -30.067059) to (7.7420516 8.9425685 30.067059) with tilt (-0.03547628 0.36160604 -0.8411275) triclinic box = (-7.7420516 -8.9448075 -30.067059) to (7.7420516 8.9448075 30.067059) with tilt (-0.03547628 0.36160604 -0.8411275) triclinic box = (-7.7420516 -8.9448075 -30.074587) to (7.7420516 8.9448075 30.074587) with tilt (-0.03547628 0.36160604 -0.8411275) triclinic box = (-7.7420516 -8.9448075 -30.074587) to (7.7420516 8.9448075 30.074587) with tilt (-0.035485163 0.36160604 -0.8411275) triclinic box = (-7.7420516 -8.9448075 -30.074587) to (7.7420516 8.9448075 30.074587) with tilt (-0.035485163 0.36169658 -0.8411275) triclinic box = (-7.7420516 -8.9448075 -30.074587) to (7.7420516 8.9448075 30.074587) with tilt (-0.035485163 0.36169658 -0.84133809) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042755 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032248426 estimated relative force accuracy = 9.7115178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.077457775 -7.0804545 8803.3253 8522.0521 1000.6469 403.6519 -2690.3673 3388.7161 -163.27916 8688.2065 8410.6115 987.56167 398.37346 -2655.1861 3344.4028 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796404 ave 796404 max 796404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796404 Ave neighs/atom = 526.72222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439896 -8.9448075 -30.074587) to (7.7439896 8.9448075 30.074587) with tilt (-0.035485163 0.36169658 -0.84133809) triclinic box = (-7.7439896 -8.9470465 -30.074587) to (7.7439896 8.9470465 30.074587) with tilt (-0.035485163 0.36169658 -0.84133809) triclinic box = (-7.7439896 -8.9470465 -30.082115) to (7.7439896 8.9470465 30.082115) with tilt (-0.035485163 0.36169658 -0.84133809) triclinic box = (-7.7439896 -8.9470465 -30.082115) to (7.7439896 8.9470465 30.082115) with tilt (-0.035494045 0.36169658 -0.84133809) triclinic box = (-7.7439896 -8.9470465 -30.082115) to (7.7439896 8.9470465 30.082115) with tilt (-0.035494045 0.36178712 -0.84133809) triclinic box = (-7.7439896 -8.9470465 -30.082115) to (7.7439896 8.9470465 30.082115) with tilt (-0.035494045 0.36178712 -0.84154869) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904144 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032271443 estimated relative force accuracy = 9.7184492e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.061972466 -7.0804806 6918.7347 6599.5681 -737.93189 367.06904 -2657.8818 3448.8705 -163.27976 6828.2602 6513.2673 -728.28215 362.26898 -2623.1254 3403.7705 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14504 ave 14504 max 14504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795864 ave 795864 max 795864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795864 Ave neighs/atom = 526.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7459275 -8.9470465 -30.082115) to (7.7459275 8.9470465 30.082115) with tilt (-0.035494045 0.36178712 -0.84154869) triclinic box = (-7.7459275 -8.9492855 -30.082115) to (7.7459275 8.9492855 30.082115) with tilt (-0.035494045 0.36178712 -0.84154869) triclinic box = (-7.7459275 -8.9492855 -30.089643) to (7.7459275 8.9492855 30.089643) with tilt (-0.035494045 0.36178712 -0.84154869) triclinic box = (-7.7459275 -8.9492855 -30.089643) to (7.7459275 8.9492855 30.089643) with tilt (-0.035502927 0.36178712 -0.84154869) triclinic box = (-7.7459275 -8.9492855 -30.089643) to (7.7459275 8.9492855 30.089643) with tilt (-0.035502927 0.36187766 -0.84154869) triclinic box = (-7.7459275 -8.9492855 -30.089643) to (7.7459275 8.9492855 30.089643) with tilt (-0.035502927 0.36187766 -0.84175929) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040126 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032294472 estimated relative force accuracy = 9.7253845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.046485178 -7.0804971 5036.1079 4679.1176 -2474.6741 330.53387 -2625.4354 3508.9786 -163.28014 4970.2521 4617.93 -2442.3134 326.21157 -2591.1033 3463.0926 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14492 ave 14492 max 14492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795420 ave 795420 max 795420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795420 Ave neighs/atom = 526.07143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478654 -8.9492855 -30.089643) to (7.7478654 8.9492855 30.089643) with tilt (-0.035502927 0.36187766 -0.84175929) triclinic box = (-7.7478654 -8.9515245 -30.089643) to (7.7478654 8.9515245 30.089643) with tilt (-0.035502927 0.36187766 -0.84175929) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.035502927 0.36187766 -0.84175929) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36187766 -0.84175929) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36196819 -0.84175929) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36196819 -0.84196989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038812 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032317514 estimated relative force accuracy = 9.7323235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.030999506 -7.0805042 3155.8682 2760.5736 -4209.3559 294.04557 -2592.9839 3569.0362 -163.28031 3114.5998 2724.4743 -4154.3113 290.20042 -2559.0762 3522.3649 Loop time of 7.32e-07 on 1 procs for 0 steps with 1512 atoms 273.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794838 ave 794838 max 794838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794838 Ave neighs/atom = 525.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7498034 -8.9515245 -30.097171) to (7.7498034 8.9515245 30.097171) with tilt (-0.03551181 0.36196819 -0.84196989) triclinic box = (-7.7498034 -8.9537635 -30.097171) to (7.7498034 8.9537635 30.097171) with tilt (-0.03551181 0.36196819 -0.84196989) triclinic box = (-7.7498034 -8.9537635 -30.104699) to (7.7498034 8.9537635 30.104699) with tilt (-0.03551181 0.36196819 -0.84196989) triclinic box = (-7.7498034 -8.9537635 -30.104699) to (7.7498034 8.9537635 30.104699) with tilt (-0.035520692 0.36196819 -0.84196989) triclinic box = (-7.7498034 -8.9537635 -30.104699) to (7.7498034 8.9537635 30.104699) with tilt (-0.035520692 0.36205873 -0.84196989) triclinic box = (-7.7498034 -8.9537635 -30.104699) to (7.7498034 8.9537635 30.104699) with tilt (-0.035520692 0.36205873 -0.84218048) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037499 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032340569 estimated relative force accuracy = 9.7392663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.015509142 -7.0805014 1277.841 844.11253 -5942.2715 257.37994 -2560.7207 3628.9885 -163.28024 1261.131 833.0743 -5864.566 254.01425 -2527.2348 3581.5332 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794358 ave 794358 max 794358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794358 Ave neighs/atom = 525.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7517413 -8.9537635 -30.104699) to (7.7517413 8.9537635 30.104699) with tilt (-0.035520692 0.36205873 -0.84218048) triclinic box = (-7.7517413 -8.9560025 -30.104699) to (7.7517413 8.9560025 30.104699) with tilt (-0.035520692 0.36205873 -0.84218048) triclinic box = (-7.7517413 -8.9560025 -30.112227) to (7.7517413 8.9560025 30.112227) with tilt (-0.035520692 0.36205873 -0.84218048) triclinic box = (-7.7517413 -8.9560025 -30.112227) to (7.7517413 8.9560025 30.112227) with tilt (-0.035529575 0.36205873 -0.84218048) triclinic box = (-7.7517413 -8.9560025 -30.112227) to (7.7517413 8.9560025 30.112227) with tilt (-0.035529575 0.36214927 -0.84218048) triclinic box = (-7.7517413 -8.9560025 -30.112227) to (7.7517413 8.9560025 30.112227) with tilt (-0.035529575 0.36214927 -0.84239108) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036185 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032363636 estimated relative force accuracy = 9.7462129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.00043106756 -7.080489 -598.23359 -1070.394 -7673.236 220.77714 -2528.486 3688.8947 -163.27996 -590.41065 -1056.3968 -7572.8951 217.89009 -2495.4216 3640.6561 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793761 ave 793761 max 793761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793761 Ave neighs/atom = 524.97421 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7536792 -8.9560025 -30.112227) to (7.7536792 8.9560025 30.112227) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7536792 -8.9582415 -30.112227) to (7.7536792 8.9582415 30.112227) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7536792 -8.9582415 -30.119755) to (7.7536792 8.9582415 30.119755) with tilt (-0.035529575 0.36214927 -0.84239108) triclinic box = (-7.7536792 -8.9582415 -30.119755) to (7.7536792 8.9582415 30.119755) with tilt (-0.035538457 0.36214927 -0.84239108) triclinic box = (-7.7536792 -8.9582415 -30.119755) to (7.7536792 8.9582415 30.119755) with tilt (-0.035538457 0.3622398 -0.84239108) triclinic box = (-7.7536792 -8.9582415 -30.119755) to (7.7536792 8.9582415 30.119755) with tilt (-0.035538457 0.3622398 -0.84260168) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034872 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032386716 estimated relative force accuracy = 9.7531632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.015512386 -7.0804681 -2472.8646 -2983.0479 -9402.342 184.35178 -2496.2861 3748.7785 -163.27947 -2440.5277 -2944.0393 -9279.39 181.94106 -2463.6429 3699.7568 Loop time of 7.91e-07 on 1 procs for 0 steps with 1512 atoms 126.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793236 ave 793236 max 793236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793236 Ave neighs/atom = 524.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7556172 -8.9582415 -30.119755) to (7.7556172 8.9582415 30.119755) with tilt (-0.035538457 0.3622398 -0.84260168) triclinic box = (-7.7556172 -8.9604805 -30.119755) to (7.7556172 8.9604805 30.119755) with tilt (-0.035538457 0.3622398 -0.84260168) triclinic box = (-7.7556172 -8.9604805 -30.127283) to (7.7556172 8.9604805 30.127283) with tilt (-0.035538457 0.3622398 -0.84260168) triclinic box = (-7.7556172 -8.9604805 -30.127283) to (7.7556172 8.9604805 30.127283) with tilt (-0.035547339 0.3622398 -0.84260168) triclinic box = (-7.7556172 -8.9604805 -30.127283) to (7.7556172 8.9604805 30.127283) with tilt (-0.035547339 0.36233034 -0.84260168) triclinic box = (-7.7556172 -8.9604805 -30.127283) to (7.7556172 8.9604805 30.127283) with tilt (-0.035547339 0.36233034 -0.84281228) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033559 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032409808 estimated relative force accuracy = 9.7601174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.031007129 -7.0804372 -4345.3859 -4893.5166 -11129.615 148.01395 -2464.0672 3808.6258 -163.27876 -4288.5624 -4829.5254 -10984.076 146.07841 -2431.8452 3758.8214 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792720 ave 792720 max 792720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792720 Ave neighs/atom = 524.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7575551 -8.9604805 -30.127283) to (7.7575551 8.9604805 30.127283) with tilt (-0.035547339 0.36233034 -0.84281228) triclinic box = (-7.7575551 -8.9627195 -30.127283) to (7.7575551 8.9627195 30.127283) with tilt (-0.035547339 0.36233034 -0.84281228) triclinic box = (-7.7575551 -8.9627195 -30.134812) to (7.7575551 8.9627195 30.134812) with tilt (-0.035547339 0.36233034 -0.84281228) triclinic box = (-7.7575551 -8.9627195 -30.134812) to (7.7575551 8.9627195 30.134812) with tilt (-0.035556222 0.36233034 -0.84281228) triclinic box = (-7.7575551 -8.9627195 -30.134812) to (7.7575551 8.9627195 30.134812) with tilt (-0.035556222 0.36242088 -0.84281228) triclinic box = (-7.7575551 -8.9627195 -30.134812) to (7.7575551 8.9627195 30.134812) with tilt (-0.035556222 0.36242088 -0.84302288) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032246 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032432913 estimated relative force accuracy = 9.7670753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.046504342 -7.0803968 -6216.0149 -6801.9903 -12855.067 111.73486 -2431.9163 3868.3533 -163.27783 -6134.7298 -6713.0425 -12686.965 110.27373 -2400.1148 3817.7679 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792168 ave 792168 max 792168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792168 Ave neighs/atom = 523.92063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7594931 -8.9627195 -30.134812) to (7.7594931 8.9627195 30.134812) with tilt (-0.035556222 0.36242088 -0.84302288) triclinic box = (-7.7594931 -8.9649585 -30.134812) to (7.7594931 8.9649585 30.134812) with tilt (-0.035556222 0.36242088 -0.84302288) triclinic box = (-7.7594931 -8.9649585 -30.14234) to (7.7594931 8.9649585 30.14234) with tilt (-0.035556222 0.36242088 -0.84302288) triclinic box = (-7.7594931 -8.9649585 -30.14234) to (7.7594931 8.9649585 30.14234) with tilt (-0.035565104 0.36242088 -0.84302288) triclinic box = (-7.7594931 -8.9649585 -30.14234) to (7.7594931 8.9649585 30.14234) with tilt (-0.035565104 0.36251142 -0.84302288) triclinic box = (-7.7594931 -8.9649585 -30.14234) to (7.7594931 8.9649585 30.14234) with tilt (-0.035565104 0.36251142 -0.84323347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030934 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245603 estimated relative force accuracy = 9.7740371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.062002615 -7.080347 -8084.532 -8708.6103 -14578.5 75.419397 -2399.7987 3928.0462 -163.27668 -7978.8127 -8594.7302 -14387.861 74.433158 -2368.4172 3876.6802 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791538 ave 791538 max 791538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791538 Ave neighs/atom = 523.50397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761431 -8.9649585 -30.14234) to (7.761431 8.9649585 30.14234) with tilt (-0.035565104 0.36251142 -0.84323347) triclinic box = (-7.761431 -8.9671975 -30.14234) to (7.761431 8.9671975 30.14234) with tilt (-0.035565104 0.36251142 -0.84323347) triclinic box = (-7.761431 -8.9671975 -30.149868) to (7.761431 8.9671975 30.149868) with tilt (-0.035565104 0.36251142 -0.84323347) triclinic box = (-7.761431 -8.9671975 -30.149868) to (7.761431 8.9671975 30.149868) with tilt (-0.035573987 0.36251142 -0.84323347) triclinic box = (-7.761431 -8.9671975 -30.149868) to (7.761431 8.9671975 30.149868) with tilt (-0.035573987 0.36260195 -0.84323347) triclinic box = (-7.761431 -8.9671975 -30.149868) to (7.761431 8.9671975 30.149868) with tilt (-0.035573987 0.36260195 -0.84344407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029621 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003247916 estimated relative force accuracy = 9.7810026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.077502123 -7.0802876 -9951.0939 -10613.109 -16300.018 39.150169 -2367.6958 3987.622 -163.27531 -9820.9661 -10474.324 -16086.867 38.638212 -2336.7341 3935.4769 Loop time of 8.52e-07 on 1 procs for 0 steps with 1512 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791028 ave 791028 max 791028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791028 Ave neighs/atom = 523.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633689 -8.9671975 -30.149868) to (7.7633689 8.9671975 30.149868) with tilt (-0.035573987 0.36260195 -0.84344407) triclinic box = (-7.7633689 -8.9694365 -30.149868) to (7.7633689 8.9694365 30.149868) with tilt (-0.035573987 0.36260195 -0.84344407) triclinic box = (-7.7633689 -8.9694365 -30.157396) to (7.7633689 8.9694365 30.157396) with tilt (-0.035573987 0.36260195 -0.84344407) triclinic box = (-7.7633689 -8.9694365 -30.157396) to (7.7633689 8.9694365 30.157396) with tilt (-0.035582869 0.36260195 -0.84344407) triclinic box = (-7.7633689 -8.9694365 -30.157396) to (7.7633689 8.9694365 30.157396) with tilt (-0.035582869 0.36269249 -0.84344407) triclinic box = (-7.7633689 -8.9694365 -30.157396) to (7.7633689 8.9694365 30.157396) with tilt (-0.035582869 0.36269249 -0.84365467) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028309 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032502303 estimated relative force accuracy = 9.7879719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.093003885 -7.0802182 -11815.535 -12515.323 -18019.576 3.0734867 -2335.5978 4047.2734 -163.27371 -11661.027 -12351.663 -17783.939 3.0332955 -2305.0558 3994.3483 Loop time of 8.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790386 ave 790386 max 790386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790386 Ave neighs/atom = 522.74206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653069 -8.9694365 -30.157396) to (7.7653069 8.9694365 30.157396) with tilt (-0.035582869 0.36269249 -0.84365467) triclinic box = (-7.7653069 -8.9716755 -30.157396) to (7.7653069 8.9716755 30.157396) with tilt (-0.035582869 0.36269249 -0.84365467) triclinic box = (-7.7653069 -8.9716755 -30.164924) to (7.7653069 8.9716755 30.164924) with tilt (-0.035582869 0.36269249 -0.84365467) triclinic box = (-7.7653069 -8.9716755 -30.164924) to (7.7653069 8.9716755 30.164924) with tilt (-0.035591751 0.36269249 -0.84365467) triclinic box = (-7.7653069 -8.9716755 -30.164924) to (7.7653069 8.9716755 30.164924) with tilt (-0.035591751 0.36278303 -0.84365467) triclinic box = (-7.7653069 -8.9716755 -30.164924) to (7.7653069 8.9716755 30.164924) with tilt (-0.035591751 0.36278303 -0.84386527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026997 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032525458 estimated relative force accuracy = 9.794945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.10850696 -7.0801395 -13677.989 -14415.809 -19737.044 -33.086837 -2303.5579 4106.842 -163.2719 -13499.125 -14227.297 -19478.948 -32.654169 -2273.4349 4053.1379 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789738 ave 789738 max 789738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789738 Ave neighs/atom = 522.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7672448 -8.9716755 -30.164924) to (7.7672448 8.9716755 30.164924) with tilt (-0.035591751 0.36278303 -0.84386527) triclinic box = (-7.7672448 -8.9739145 -30.164924) to (7.7672448 8.9739145 30.164924) with tilt (-0.035591751 0.36278303 -0.84386527) triclinic box = (-7.7672448 -8.9739145 -30.172452) to (7.7672448 8.9739145 30.172452) with tilt (-0.035591751 0.36278303 -0.84386527) triclinic box = (-7.7672448 -8.9739145 -30.172452) to (7.7672448 8.9739145 30.172452) with tilt (-0.035600634 0.36278303 -0.84386527) triclinic box = (-7.7672448 -8.9739145 -30.172452) to (7.7672448 8.9739145 30.172452) with tilt (-0.035600634 0.36287357 -0.84386527) triclinic box = (-7.7672448 -8.9739145 -30.172452) to (7.7672448 8.9739145 30.172452) with tilt (-0.035600634 0.36287357 -0.84407586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025685 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032548625 estimated relative force accuracy = 9.8019218e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.12401038 -7.0800513 -15538.518 -16314.268 -21452.795 -69.221232 -2271.5934 4166.3691 -163.26986 -15335.325 -16100.93 -21172.262 -68.316044 -2241.8884 4111.8866 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789264 ave 789264 max 789264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789264 Ave neighs/atom = 522 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7691827 -8.9739145 -30.172452) to (7.7691827 8.9739145 30.172452) with tilt (-0.035600634 0.36287357 -0.84407586) triclinic box = (-7.7691827 -8.9761535 -30.172452) to (7.7691827 8.9761535 30.172452) with tilt (-0.035600634 0.36287357 -0.84407586) triclinic box = (-7.7691827 -8.9761535 -30.17998) to (7.7691827 8.9761535 30.17998) with tilt (-0.035600634 0.36287357 -0.84407586) triclinic box = (-7.7691827 -8.9761535 -30.17998) to (7.7691827 8.9761535 30.17998) with tilt (-0.035609516 0.36287357 -0.84407586) triclinic box = (-7.7691827 -8.9761535 -30.17998) to (7.7691827 8.9761535 30.17998) with tilt (-0.035609516 0.3629641 -0.84407586) triclinic box = (-7.7691827 -8.9761535 -30.17998) to (7.7691827 8.9761535 30.17998) with tilt (-0.035609516 0.3629641 -0.84428646) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024373 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032571805 estimated relative force accuracy = 9.8089025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.13951686 -7.0799534 -17396.899 -18210.69 -23166.714 -105.29801 -2239.6248 4225.8186 -163.2676 -17169.405 -17972.554 -22863.769 -103.92106 -2210.3379 4170.5587 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788760 ave 788760 max 788760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788760 Ave neighs/atom = 521.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711207 -8.9761535 -30.17998) to (7.7711207 8.9761535 30.17998) with tilt (-0.035609516 0.3629641 -0.84428646) triclinic box = (-7.7711207 -8.9783925 -30.17998) to (7.7711207 8.9783925 30.17998) with tilt (-0.035609516 0.3629641 -0.84428646) triclinic box = (-7.7711207 -8.9783925 -30.187508) to (7.7711207 8.9783925 30.187508) with tilt (-0.035609516 0.3629641 -0.84428646) triclinic box = (-7.7711207 -8.9783925 -30.187508) to (7.7711207 8.9783925 30.187508) with tilt (-0.035618399 0.3629641 -0.84428646) triclinic box = (-7.7711207 -8.9783925 -30.187508) to (7.7711207 8.9783925 30.187508) with tilt (-0.035618399 0.36305464 -0.84428646) triclinic box = (-7.7711207 -8.9783925 -30.187508) to (7.7711207 8.9783925 30.187508) with tilt (-0.035618399 0.36305464 -0.84449706) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023062 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032594998 estimated relative force accuracy = 9.8158869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.15502474 -7.0798461 -19253.401 -20105.172 -24878.792 -141.34597 -2207.7061 4285.2273 -163.26513 -19001.63 -19842.262 -24553.459 -139.49763 -2178.8365 4229.1905 Loop time of 8.72e-07 on 1 procs for 0 steps with 1512 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14438 ave 14438 max 14438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788322 ave 788322 max 788322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788322 Ave neighs/atom = 521.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7730586 -8.9783925 -30.187508) to (7.7730586 8.9783925 30.187508) with tilt (-0.035618399 0.36305464 -0.84449706) triclinic box = (-7.7730586 -8.9806315 -30.187508) to (7.7730586 8.9806315 30.187508) with tilt (-0.035618399 0.36305464 -0.84449706) triclinic box = (-7.7730586 -8.9806315 -30.195036) to (7.7730586 8.9806315 30.195036) with tilt (-0.035618399 0.36305464 -0.84449706) triclinic box = (-7.7730586 -8.9806315 -30.195036) to (7.7730586 8.9806315 30.195036) with tilt (-0.035627281 0.36305464 -0.84449706) triclinic box = (-7.7730586 -8.9806315 -30.195036) to (7.7730586 8.9806315 30.195036) with tilt (-0.035627281 0.36314518 -0.84449706) triclinic box = (-7.7730586 -8.9806315 -30.195036) to (7.7730586 8.9806315 30.195036) with tilt (-0.035627281 0.36314518 -0.84470766) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021751 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032618204 estimated relative force accuracy = 9.8228752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.17053394 -7.0797294 -21108 -21997.648 -26588.993 -177.42393 -2175.8743 4344.5925 -163.26244 -20831.976 -21709.991 -26241.296 -175.10381 -2147.421 4287.7794 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14433 ave 14433 max 14433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787680 ave 787680 max 787680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787680 Ave neighs/atom = 520.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7749965 -8.9806315 -30.195036) to (7.7749965 8.9806315 30.195036) with tilt (-0.035627281 0.36314518 -0.84470766) triclinic box = (-7.7749965 -8.9828705 -30.195036) to (7.7749965 8.9828705 30.195036) with tilt (-0.035627281 0.36314518 -0.84470766) triclinic box = (-7.7749965 -8.9828705 -30.202564) to (7.7749965 8.9828705 30.202564) with tilt (-0.035627281 0.36314518 -0.84470766) triclinic box = (-7.7749965 -8.9828705 -30.202564) to (7.7749965 8.9828705 30.202564) with tilt (-0.035636163 0.36314518 -0.84470766) triclinic box = (-7.7749965 -8.9828705 -30.202564) to (7.7749965 8.9828705 30.202564) with tilt (-0.035636163 0.36323572 -0.84470766) triclinic box = (-7.7749965 -8.9828705 -30.202564) to (7.7749965 8.9828705 30.202564) with tilt (-0.035636163 0.36323572 -0.84491826) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902044 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032641422 estimated relative force accuracy = 9.8298672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.18604354 -7.0796031 -22960.513 -23888.198 -28297.338 -213.35825 -2144.0501 4403.8693 -163.25953 -22660.264 -23575.818 -27927.302 -210.56823 -2116.0129 4346.281 Loop time of 9.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14378 ave 14378 max 14378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787068 ave 787068 max 787068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787068 Ave neighs/atom = 520.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7769345 -8.9828705 -30.202564) to (7.7769345 8.9828705 30.202564) with tilt (-0.035636163 0.36323572 -0.84491826) triclinic box = (-7.7769345 -8.9851095 -30.202564) to (7.7769345 8.9851095 30.202564) with tilt (-0.035636163 0.36323572 -0.84491826) triclinic box = (-7.7769345 -8.9851095 -30.210092) to (7.7769345 8.9851095 30.210092) with tilt (-0.035636163 0.36323572 -0.84491826) triclinic box = (-7.7769345 -8.9851095 -30.210092) to (7.7769345 8.9851095 30.210092) with tilt (-0.035645046 0.36323572 -0.84491826) triclinic box = (-7.7769345 -8.9851095 -30.210092) to (7.7769345 8.9851095 30.210092) with tilt (-0.035645046 0.36332625 -0.84491826) triclinic box = (-7.7769345 -8.9851095 -30.210092) to (7.7769345 8.9851095 30.210092) with tilt (-0.035645046 0.36332625 -0.84512885) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019129 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032664652 estimated relative force accuracy = 9.836863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.20155597 -7.0794678 -24811.226 -25776.902 -30003.97 -249.42769 -2112.3006 4463.0323 -163.25641 -24486.776 -25439.824 -29611.616 -246.16599 -2084.6786 4404.6704 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14362 ave 14362 max 14362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786618 ave 786618 max 786618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786618 Ave neighs/atom = 520.25 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7788724 -8.9851095 -30.210092) to (7.7788724 8.9851095 30.210092) with tilt (-0.035645046 0.36332625 -0.84512885) triclinic box = (-7.7788724 -8.9873485 -30.210092) to (7.7788724 8.9873485 30.210092) with tilt (-0.035645046 0.36332625 -0.84512885) triclinic box = (-7.7788724 -8.9873485 -30.21762) to (7.7788724 8.9873485 30.21762) with tilt (-0.035645046 0.36332625 -0.84512885) triclinic box = (-7.7788724 -8.9873485 -30.21762) to (7.7788724 8.9873485 30.21762) with tilt (-0.035653928 0.36332625 -0.84512885) triclinic box = (-7.7788724 -8.9873485 -30.21762) to (7.7788724 8.9873485 30.21762) with tilt (-0.035653928 0.36341679 -0.84512885) triclinic box = (-7.7788724 -8.9873485 -30.21762) to (7.7788724 8.9873485 30.21762) with tilt (-0.035653928 0.36341679 -0.84533945) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017819 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032687895 estimated relative force accuracy = 9.8438626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.21706992 -7.0793226 -26659.851 -27663.567 -31708.668 -285.43234 -2080.655 4522.1122 -163.25306 -26311.227 -27301.818 -31294.023 -281.69982 -2053.4468 4462.9777 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14357 ave 14357 max 14357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786048 ave 786048 max 786048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786048 Ave neighs/atom = 519.87302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808103 -8.9873485 -30.21762) to (7.7808103 8.9873485 30.21762) with tilt (-0.035653928 0.36341679 -0.84533945) triclinic box = (-7.7808103 -8.9895875 -30.21762) to (7.7808103 8.9895875 30.21762) with tilt (-0.035653928 0.36341679 -0.84533945) triclinic box = (-7.7808103 -8.9895875 -30.225148) to (7.7808103 8.9895875 30.225148) with tilt (-0.035653928 0.36341679 -0.84533945) triclinic box = (-7.7808103 -8.9895875 -30.225148) to (7.7808103 8.9895875 30.225148) with tilt (-0.03566281 0.36341679 -0.84533945) triclinic box = (-7.7808103 -8.9895875 -30.225148) to (7.7808103 8.9895875 30.225148) with tilt (-0.03566281 0.36350733 -0.84533945) triclinic box = (-7.7808103 -8.9895875 -30.225148) to (7.7808103 8.9895875 30.225148) with tilt (-0.03566281 0.36350733 -0.84555005) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016508 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032711151 estimated relative force accuracy = 9.8508659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.23258524 -7.0791682 -28506.634 -29548.328 -33411.557 -321.40028 -2049.0236 4581.1389 -163.2495 -28133.86 -29161.932 -32974.643 -317.19741 -2022.2291 4521.2325 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14312 ave 14312 max 14312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785586 ave 785586 max 785586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785586 Ave neighs/atom = 519.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7827483 -8.9895875 -30.225148) to (7.7827483 8.9895875 30.225148) with tilt (-0.03566281 0.36350733 -0.84555005) triclinic box = (-7.7827483 -8.9918265 -30.225148) to (7.7827483 8.9918265 30.225148) with tilt (-0.03566281 0.36350733 -0.84555005) triclinic box = (-7.7827483 -8.9918265 -30.232676) to (7.7827483 8.9918265 30.232676) with tilt (-0.03566281 0.36350733 -0.84555005) triclinic box = (-7.7827483 -8.9918265 -30.232676) to (7.7827483 8.9918265 30.232676) with tilt (-0.035671693 0.36350733 -0.84555005) triclinic box = (-7.7827483 -8.9918265 -30.232676) to (7.7827483 8.9918265 30.232676) with tilt (-0.035671693 0.36359786 -0.84555005) triclinic box = (-7.7827483 -8.9918265 -30.232676) to (7.7827483 8.9918265 30.232676) with tilt (-0.035671693 0.36359786 -0.84576065) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015198 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032734419 estimated relative force accuracy = 9.8578731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.24810232 -7.0790039 -30351.228 -31430.883 -35112.492 -357.35572 -2017.3723 4640.1862 -163.24571 -29954.333 -31019.87 -34653.335 -352.68267 -1990.9917 4579.5077 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785094 ave 785094 max 785094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785094 Ave neighs/atom = 519.24206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7846862 -8.9918265 -30.232676) to (7.7846862 8.9918265 30.232676) with tilt (-0.035671693 0.36359786 -0.84576065) triclinic box = (-7.7846862 -8.9940655 -30.232676) to (7.7846862 8.9940655 30.232676) with tilt (-0.035671693 0.36359786 -0.84576065) triclinic box = (-7.7846862 -8.9940655 -30.240204) to (7.7846862 8.9940655 30.240204) with tilt (-0.035671693 0.36359786 -0.84576065) triclinic box = (-7.7846862 -8.9940655 -30.240204) to (7.7846862 8.9940655 30.240204) with tilt (-0.035680575 0.36359786 -0.84576065) triclinic box = (-7.7846862 -8.9940655 -30.240204) to (7.7846862 8.9940655 30.240204) with tilt (-0.035680575 0.3636884 -0.84576065) triclinic box = (-7.7846862 -8.9940655 -30.240204) to (7.7846862 8.9940655 30.240204) with tilt (-0.035680575 0.3636884 -0.84597124) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013888 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000327577 estimated relative force accuracy = 9.8648841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.26362084 -7.07883 -32193.953 -33311.4 -36811.623 -393.28953 -1985.8296 4699.1051 -163.2417 -31772.961 -32875.796 -36330.247 -388.14659 -1959.8615 4637.6561 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14302 ave 14302 max 14302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784566 ave 784566 max 784566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784566 Ave neighs/atom = 518.89286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7866241 -8.9940655 -30.240204) to (7.7866241 8.9940655 30.240204) with tilt (-0.035680575 0.3636884 -0.84597124) triclinic box = (-7.7866241 -8.9963045 -30.240204) to (7.7866241 8.9963045 30.240204) with tilt (-0.035680575 0.3636884 -0.84597124) triclinic box = (-7.7866241 -8.9963045 -30.247732) to (7.7866241 8.9963045 30.247732) with tilt (-0.035680575 0.3636884 -0.84597124) triclinic box = (-7.7866241 -8.9963045 -30.247732) to (7.7866241 8.9963045 30.247732) with tilt (-0.035689458 0.3636884 -0.84597124) triclinic box = (-7.7866241 -8.9963045 -30.247732) to (7.7866241 8.9963045 30.247732) with tilt (-0.035689458 0.36377894 -0.84597124) triclinic box = (-7.7866241 -8.9963045 -30.247732) to (7.7866241 8.9963045 30.247732) with tilt (-0.035689458 0.36377894 -0.84618184) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29012579 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032780993 estimated relative force accuracy = 9.8718988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.2791405 -7.0786466 -34034.621 -35190.059 -38508.89 -429.12276 -1954.3708 4757.954 -163.23747 -33589.559 -34729.888 -38005.32 -423.51124 -1928.814 4695.7355 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783906 ave 783906 max 783906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783906 Ave neighs/atom = 518.45635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7885621 -8.9963045 -30.247732) to (7.7885621 8.9963045 30.247732) with tilt (-0.035689458 0.36377894 -0.84618184) triclinic box = (-7.7885621 -8.9985435 -30.247732) to (7.7885621 8.9985435 30.247732) with tilt (-0.035689458 0.36377894 -0.84618184) triclinic box = (-7.7885621 -8.9985435 -30.25526) to (7.7885621 8.9985435 30.25526) with tilt (-0.035689458 0.36377894 -0.84618184) triclinic box = (-7.7885621 -8.9985435 -30.25526) to (7.7885621 8.9985435 30.25526) with tilt (-0.03569834 0.36377894 -0.84618184) triclinic box = (-7.7885621 -8.9985435 -30.25526) to (7.7885621 8.9985435 30.25526) with tilt (-0.03569834 0.36386948 -0.84618184) triclinic box = (-7.7885621 -8.9985435 -30.25526) to (7.7885621 8.9985435 30.25526) with tilt (-0.03569834 0.36386948 -0.84639244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011269 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032804299 estimated relative force accuracy = 9.8789173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.2946621 -7.0784534 -35873.52 -37066.853 -40204.361 -465.00818 -1922.9031 4816.7361 -163.23301 -35404.412 -36582.14 -39678.62 -458.92739 -1897.7578 4753.7489 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783162 ave 783162 max 783162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783162 Ave neighs/atom = 517.96429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7905 -8.9985435 -30.25526) to (7.7905 8.9985435 30.25526) with tilt (-0.03569834 0.36386948 -0.84639244) triclinic box = (-7.7905 -9.0007825 -30.25526) to (7.7905 9.0007825 30.25526) with tilt (-0.03569834 0.36386948 -0.84639244) triclinic box = (-7.7905 -9.0007825 -30.262788) to (7.7905 9.0007825 30.262788) with tilt (-0.03569834 0.36386948 -0.84639244) triclinic box = (-7.7905 -9.0007825 -30.262788) to (7.7905 9.0007825 30.262788) with tilt (-0.035707222 0.36386948 -0.84639244) triclinic box = (-7.7905 -9.0007825 -30.262788) to (7.7905 9.0007825 30.262788) with tilt (-0.035707222 0.36396001 -0.84639244) triclinic box = (-7.7905 -9.0007825 -30.262788) to (7.7905 9.0007825 30.262788) with tilt (-0.035707222 0.36396001 -0.84660304) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2900996 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032827618 estimated relative force accuracy = 9.8859397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20214 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0.31018491 -7.078251 -37710.382 -38941.576 -41897.906 -500.83126 -1891.4631 4875.3677 -163.22835 -37217.254 -38432.347 -41350.018 -494.28202 -1866.7289 4811.6138 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14252 ave 14252 max 14252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 782520 ave 782520 max 782520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782520 Ave neighs/atom = 517.53968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 561.58762768136591603 found at scale 0.99950000000000005507 at step number -2 Changing box ... triclinic box = (-7.7478654 -9.0007825 -30.262788) to (7.7478654 9.0007825 30.262788) with tilt (-0.035707222 0.36396001 -0.84660304) triclinic box = (-7.7478654 -8.9515245 -30.262788) to (7.7478654 8.9515245 30.262788) with tilt (-0.035707222 0.36396001 -0.84660304) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.035707222 0.36396001 -0.84660304) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36396001 -0.84660304) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36196819 -0.84660304) triclinic box = (-7.7478654 -8.9515245 -30.097171) to (7.7478654 8.9515245 30.097171) with tilt (-0.03551181 0.36196819 -0.84196989) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038812 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032317514 estimated relative force accuracy = 9.7323235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 20214 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20214 0 -7.0805042 3155.8682 2760.5736 -4209.3559 294.04557 -2592.9839 3569.0362 -163.28031 3114.5998 2724.4743 -4154.3113 290.20042 -2559.0762 3522.3649 20260 0 -7.0805516 187.52836 207.21559 149.43772 2.9242628 -373.09416 215.07387 -163.2814 185.0761 204.50588 147.48356 2.886023 -368.21531 212.26141 Loop time of 2.1156 on 1 procs for 46 steps with 1512 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 = -163.280306460666 -163.281399555176 -163.281399555176 Force two-norm initial, final = 1460.5752 80.815943 Force max component initial, final = 1011.7448 49.379068 Final line search alpha, max atom move = 1.9776852e-09 9.765625e-08 Iterations, force evaluations = 46 67 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0707 | 1.0707 | 1.0707 | 0.0 | 50.61 Bond | 0.070543 | 0.070543 | 0.070543 | 0.0 | 3.33 Kspace | 0.35886 | 0.35886 | 0.35886 | 0.0 | 16.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032117 | 0.0032117 | 0.0032117 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.02 Other | | 0.6118 | | | 28.92 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794838 ave 794838 max 794838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794838 Ave neighs/atom = 525.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038146 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032333781 estimated relative force accuracy = 9.7372222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 20260 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20260 0.079282412 -7.0805516 187.49746 205.52937 149.42576 2.9560925 -373.10406 214.9879 -163.2814 185.04561 202.84172 147.47176 2.9174365 -368.22508 212.17656 20452 0.00043188294 -7.0806054 -421.95774 -829.50869 -6635.9897 200.10868 -2260.3094 3435.2283 -163.28264 -416.43991 -818.66142 -6549.2126 197.49191 -2230.7519 3390.3068 Loop time of 4.23683 on 1 procs for 192 steps with 1512 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 = -163.281399540808 -163.282639387545 -163.282639725205 Force two-norm initial, final = 43.531229 0.23046321 Force max component initial, final = 1.8282959 0.0099594572 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 192 193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0369 | 3.0369 | 3.0369 | 0.0 | 71.68 Bond | 0.17897 | 0.17897 | 0.17897 | 0.0 | 4.22 Kspace | 1.0058 | 1.0058 | 1.0058 | 0.0 | 23.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0090795 | 0.0090795 | 0.0090795 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006111 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794796 ave 794796 max 794796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794796 Ave neighs/atom = 525.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-7.7131279 -8.9561981 -30.068825) to (7.7131279 8.9561981 30.068825) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7131279 -8.9114171 -30.068825) to (7.7131279 8.9114171 30.068825) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7131279 -8.9114171 -29.918481) to (7.7131279 8.9114171 29.918481) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7131279 -8.9114171 -29.918481) to (7.7131279 8.9114171 29.918481) with tilt (-0.035768881 0.31321492 -0.77034144) triclinic box = (-7.7131279 -8.9114171 -29.918481) to (7.7131279 8.9114171 29.918481) with tilt (-0.035768881 0.31164885 -0.77034144) triclinic box = (-7.7131279 -8.9114171 -29.918481) to (7.7131279 8.9114171 29.918481) with tilt (-0.035768881 0.31164885 -0.76648974) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064449 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003187537 estimated relative force accuracy = 9.5991731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.30959418 -7.0789815 37565.074 37926.93 28419.601 930.82519 -2903.1329 2217.5472 -163.24519 37073.846 37430.97 28047.966 918.65303 -2865.1694 2188.5489 Loop time of 8.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805824 ave 805824 max 805824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805824 Ave neighs/atom = 532.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7150658 -8.9114171 -29.918481) to (7.7150658 8.9114171 29.918481) with tilt (-0.035768881 0.31164885 -0.76648974) triclinic box = (-7.7150658 -8.9136562 -29.918481) to (7.7150658 8.9136562 29.918481) with tilt (-0.035768881 0.31164885 -0.76648974) triclinic box = (-7.7150658 -8.9136562 -29.925998) to (7.7150658 8.9136562 29.925998) with tilt (-0.035768881 0.31164885 -0.76648974) triclinic box = (-7.7150658 -8.9136562 -29.925998) to (7.7150658 8.9136562 29.925998) with tilt (-0.035777868 0.31164885 -0.76648974) triclinic box = (-7.7150658 -8.9136562 -29.925998) to (7.7150658 8.9136562 29.925998) with tilt (-0.035777868 0.31172715 -0.76648974) triclinic box = (-7.7150658 -8.9136562 -29.925998) to (7.7150658 8.9136562 29.925998) with tilt (-0.035777868 0.31172715 -0.76668232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063132 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031898172 estimated relative force accuracy = 9.6060397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.29413055 -7.0791534 35645.95 35969.446 26648.176 894.05209 -2870.5987 2278.9429 -163.24916 35179.817 35499.083 26299.705 882.36081 -2833.0606 2249.1418 Loop time of 1.072e-06 on 1 procs for 0 steps with 1512 atoms 186.6% 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 | | 1.072e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805134 ave 805134 max 805134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805134 Ave neighs/atom = 532.49603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7170038 -8.9136562 -29.925998) to (7.7170038 8.9136562 29.925998) with tilt (-0.035777868 0.31172715 -0.76668232) triclinic box = (-7.7170038 -8.9158952 -29.925998) to (7.7170038 8.9158952 29.925998) with tilt (-0.035777868 0.31172715 -0.76668232) triclinic box = (-7.7170038 -8.9158952 -29.933515) to (7.7170038 8.9158952 29.933515) with tilt (-0.035777868 0.31172715 -0.76668232) triclinic box = (-7.7170038 -8.9158952 -29.933515) to (7.7170038 8.9158952 29.933515) with tilt (-0.035786855 0.31172715 -0.76668232) triclinic box = (-7.7170038 -8.9158952 -29.933515) to (7.7170038 8.9158952 29.933515) with tilt (-0.035786855 0.31180545 -0.76668232) triclinic box = (-7.7170038 -8.9158952 -29.933515) to (7.7170038 8.9158952 29.933515) with tilt (-0.035786855 0.31180545 -0.76687491) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061815 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031920986 estimated relative force accuracy = 9.61291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.27866523 -7.079316 33728.865 34014.035 24878.713 857.33039 -2838.1441 2340.307 -163.25291 33287.802 33569.243 24553.381 846.11931 -2801.0305 2309.7034 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804552 ave 804552 max 804552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804552 Ave neighs/atom = 532.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7189418 -8.9158952 -29.933515) to (7.7189418 8.9158952 29.933515) with tilt (-0.035786855 0.31180545 -0.76687491) triclinic box = (-7.7189418 -8.9181343 -29.933515) to (7.7189418 8.9181343 29.933515) with tilt (-0.035786855 0.31180545 -0.76687491) triclinic box = (-7.7189418 -8.9181343 -29.941033) to (7.7189418 8.9181343 29.941033) with tilt (-0.035786855 0.31180545 -0.76687491) triclinic box = (-7.7189418 -8.9181343 -29.941033) to (7.7189418 8.9181343 29.941033) with tilt (-0.035795842 0.31180545 -0.76687491) triclinic box = (-7.7189418 -8.9181343 -29.941033) to (7.7189418 8.9181343 29.941033) with tilt (-0.035795842 0.31188376 -0.76687491) triclinic box = (-7.7189418 -8.9181343 -29.941033) to (7.7189418 8.9181343 29.941033) with tilt (-0.035795842 0.31188376 -0.76706749) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060498 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031943812 estimated relative force accuracy = 9.6197842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.26319854 -7.0794686 31814.022 32060.768 23111.226 820.57307 -2805.6635 2401.5847 -163.25643 31397.999 31641.518 22809.007 809.84265 -2768.9746 2370.1798 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804042 ave 804042 max 804042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804042 Ave neighs/atom = 531.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7208797 -8.9181343 -29.941033) to (7.7208797 8.9181343 29.941033) with tilt (-0.035795842 0.31188376 -0.76706749) triclinic box = (-7.7208797 -8.9203733 -29.941033) to (7.7208797 8.9203733 29.941033) with tilt (-0.035795842 0.31188376 -0.76706749) triclinic box = (-7.7208797 -8.9203733 -29.94855) to (7.7208797 8.9203733 29.94855) with tilt (-0.035795842 0.31188376 -0.76706749) triclinic box = (-7.7208797 -8.9203733 -29.94855) to (7.7208797 8.9203733 29.94855) with tilt (-0.03580483 0.31188376 -0.76706749) triclinic box = (-7.7208797 -8.9203733 -29.94855) to (7.7208797 8.9203733 29.94855) with tilt (-0.03580483 0.31196206 -0.76706749) triclinic box = (-7.7208797 -8.9203733 -29.94855) to (7.7208797 8.9203733 29.94855) with tilt (-0.03580483 0.31196206 -0.76726008) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059182 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031966651 estimated relative force accuracy = 9.6266621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.24773078 -7.079612 29901.139 30109.496 21345.7 783.88046 -2773.2899 2462.8483 -163.25973 29510.13 29715.763 21066.568 773.62986 -2737.0243 2430.6423 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803502 ave 803502 max 803502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803502 Ave neighs/atom = 531.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7228177 -8.9203733 -29.94855) to (7.7228177 8.9203733 29.94855) with tilt (-0.03580483 0.31196206 -0.76726008) triclinic box = (-7.7228177 -8.9226124 -29.94855) to (7.7228177 8.9226124 29.94855) with tilt (-0.03580483 0.31196206 -0.76726008) triclinic box = (-7.7228177 -8.9226124 -29.956067) to (7.7228177 8.9226124 29.956067) with tilt (-0.03580483 0.31196206 -0.76726008) triclinic box = (-7.7228177 -8.9226124 -29.956067) to (7.7228177 8.9226124 29.956067) with tilt (-0.035813817 0.31196206 -0.76726008) triclinic box = (-7.7228177 -8.9226124 -29.956067) to (7.7228177 8.9226124 29.956067) with tilt (-0.035813817 0.31204036 -0.76726008) triclinic box = (-7.7228177 -8.9226124 -29.956067) to (7.7228177 8.9226124 29.956067) with tilt (-0.035813817 0.31204036 -0.76745266) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057866 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031989503 estimated relative force accuracy = 9.6335438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.23226029 -7.0797459 27990.407 28160.312 19582.093 747.17504 -2740.9515 2524.0494 -163.26282 27624.384 27792.067 19326.023 737.40443 -2705.1088 2491.043 Loop time of 7.52e-07 on 1 procs for 0 steps with 1512 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802968 ave 802968 max 802968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802968 Ave neighs/atom = 531.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7247557 -8.9226124 -29.956067) to (7.7247557 8.9226124 29.956067) with tilt (-0.035813817 0.31204036 -0.76745266) triclinic box = (-7.7247557 -8.9248514 -29.956067) to (7.7247557 8.9248514 29.956067) with tilt (-0.035813817 0.31204036 -0.76745266) triclinic box = (-7.7247557 -8.9248514 -29.963584) to (7.7247557 8.9248514 29.963584) with tilt (-0.035813817 0.31204036 -0.76745266) triclinic box = (-7.7247557 -8.9248514 -29.963584) to (7.7247557 8.9248514 29.963584) with tilt (-0.035822804 0.31204036 -0.76745266) triclinic box = (-7.7247557 -8.9248514 -29.963584) to (7.7247557 8.9248514 29.963584) with tilt (-0.035822804 0.31211867 -0.76745266) triclinic box = (-7.7247557 -8.9248514 -29.963584) to (7.7247557 8.9248514 29.963584) with tilt (-0.035822804 0.31211867 -0.76764525) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056549 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032012367 estimated relative force accuracy = 9.6404292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.21678857 -7.07987 26081.765 26213.302 17820.577 710.52499 -2708.597 2585.236 -163.26568 25740.701 25870.517 17587.542 701.23364 -2673.1774 2551.4296 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802536 ave 802536 max 802536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802536 Ave neighs/atom = 530.77778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7266937 -8.9248514 -29.963584) to (7.7266937 8.9248514 29.963584) with tilt (-0.035822804 0.31211867 -0.76764525) triclinic box = (-7.7266937 -8.9270905 -29.963584) to (7.7266937 8.9270905 29.963584) with tilt (-0.035822804 0.31211867 -0.76764525) triclinic box = (-7.7266937 -8.9270905 -29.971102) to (7.7266937 8.9270905 29.971102) with tilt (-0.035822804 0.31211867 -0.76764525) triclinic box = (-7.7266937 -8.9270905 -29.971102) to (7.7266937 8.9270905 29.971102) with tilt (-0.035831791 0.31211867 -0.76764525) triclinic box = (-7.7266937 -8.9270905 -29.971102) to (7.7266937 8.9270905 29.971102) with tilt (-0.035831791 0.31219697 -0.76764525) triclinic box = (-7.7266937 -8.9270905 -29.971102) to (7.7266937 8.9270905 29.971102) with tilt (-0.035831791 0.31219697 -0.76783783) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055234 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032035244 estimated relative force accuracy = 9.6473185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.20131498 -7.079985 24175.069 24268.206 16060.984 673.93096 -2676.3486 2646.3391 -163.26833 23858.938 23950.857 15850.959 665.11815 -2641.3507 2611.7337 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14735 ave 14735 max 14735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801840 ave 801840 max 801840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801840 Ave neighs/atom = 530.31746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7286316 -8.9270905 -29.971102) to (7.7286316 8.9270905 29.971102) with tilt (-0.035831791 0.31219697 -0.76783783) triclinic box = (-7.7286316 -8.9293295 -29.971102) to (7.7286316 8.9293295 29.971102) with tilt (-0.035831791 0.31219697 -0.76783783) triclinic box = (-7.7286316 -8.9293295 -29.978619) to (7.7286316 8.9293295 29.978619) with tilt (-0.035831791 0.31219697 -0.76783783) triclinic box = (-7.7286316 -8.9293295 -29.978619) to (7.7286316 8.9293295 29.978619) with tilt (-0.035840778 0.31219697 -0.76783783) triclinic box = (-7.7286316 -8.9293295 -29.978619) to (7.7286316 8.9293295 29.978619) with tilt (-0.035840778 0.31227528 -0.76783783) triclinic box = (-7.7286316 -8.9293295 -29.978619) to (7.7286316 8.9293295 29.978619) with tilt (-0.035840778 0.31227528 -0.76803042) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053918 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032058133 estimated relative force accuracy = 9.6542115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.18583974 -7.0800903 22270.471 22325.137 14303.298 637.34261 -2644.113 2707.3709 -163.27076 21979.246 22033.197 14116.257 629.00825 -2609.5367 2671.9673 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801186 ave 801186 max 801186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801186 Ave neighs/atom = 529.88492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7305696 -8.9293295 -29.978619) to (7.7305696 8.9293295 29.978619) with tilt (-0.035840778 0.31227528 -0.76803042) triclinic box = (-7.7305696 -8.9315686 -29.978619) to (7.7305696 8.9315686 29.978619) with tilt (-0.035840778 0.31227528 -0.76803042) triclinic box = (-7.7305696 -8.9315686 -29.986136) to (7.7305696 8.9315686 29.986136) with tilt (-0.035840778 0.31227528 -0.76803042) triclinic box = (-7.7305696 -8.9315686 -29.986136) to (7.7305696 8.9315686 29.986136) with tilt (-0.035849765 0.31227528 -0.76803042) triclinic box = (-7.7305696 -8.9315686 -29.986136) to (7.7305696 8.9315686 29.986136) with tilt (-0.035849765 0.31235358 -0.76803042) triclinic box = (-7.7305696 -8.9315686 -29.986136) to (7.7305696 8.9315686 29.986136) with tilt (-0.035849765 0.31235358 -0.768223) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052603 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032081035 estimated relative force accuracy = 9.6611083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.17036303 -7.0801856 20367.99 20384.476 12547.843 600.65628 -2611.9582 2768.4408 -163.27296 20101.643 20117.914 12383.758 592.80166 -2577.8023 2732.2387 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800442 ave 800442 max 800442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800442 Ave neighs/atom = 529.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7325076 -8.9315686 -29.986136) to (7.7325076 8.9315686 29.986136) with tilt (-0.035849765 0.31235358 -0.768223) triclinic box = (-7.7325076 -8.9338076 -29.986136) to (7.7325076 8.9338076 29.986136) with tilt (-0.035849765 0.31235358 -0.768223) triclinic box = (-7.7325076 -8.9338076 -29.993653) to (7.7325076 8.9338076 29.993653) with tilt (-0.035849765 0.31235358 -0.768223) triclinic box = (-7.7325076 -8.9338076 -29.993653) to (7.7325076 8.9338076 29.993653) with tilt (-0.035858753 0.31235358 -0.768223) triclinic box = (-7.7325076 -8.9338076 -29.993653) to (7.7325076 8.9338076 29.993653) with tilt (-0.035858753 0.31243188 -0.768223) triclinic box = (-7.7325076 -8.9338076 -29.993653) to (7.7325076 8.9338076 29.993653) with tilt (-0.035858753 0.31243188 -0.76841559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051287 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032103949 estimated relative force accuracy = 9.6680088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.15488435 -7.0802713 18467.648 18445.676 10794.266 564.10639 -2579.8359 2829.2964 -163.27494 18226.152 18204.467 10653.112 556.72973 -2546.1001 2792.2984 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 atoms 404.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799848 ave 799848 max 799848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799848 Ave neighs/atom = 529 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7344456 -8.9338076 -29.993653) to (7.7344456 8.9338076 29.993653) with tilt (-0.035858753 0.31243188 -0.76841559) triclinic box = (-7.7344456 -8.9360467 -29.993653) to (7.7344456 8.9360467 29.993653) with tilt (-0.035858753 0.31243188 -0.76841559) triclinic box = (-7.7344456 -8.9360467 -30.00117) to (7.7344456 8.9360467 30.00117) with tilt (-0.035858753 0.31243188 -0.76841559) triclinic box = (-7.7344456 -8.9360467 -30.00117) to (7.7344456 8.9360467 30.00117) with tilt (-0.03586774 0.31243188 -0.76841559) triclinic box = (-7.7344456 -8.9360467 -30.00117) to (7.7344456 8.9360467 30.00117) with tilt (-0.03586774 0.31251019 -0.76841559) triclinic box = (-7.7344456 -8.9360467 -30.00117) to (7.7344456 8.9360467 30.00117) with tilt (-0.03586774 0.31251019 -0.76860817) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049972 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032126876 estimated relative force accuracy = 9.6749132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.13940446 -7.0803479 16569.275 16508.801 9042.5332 527.58875 -2547.6965 2890.1607 -163.2767 16352.603 16292.92 8924.2864 520.68962 -2514.3809 2852.3668 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799356 ave 799356 max 799356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799356 Ave neighs/atom = 528.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7363835 -8.9360467 -30.00117) to (7.7363835 8.9360467 30.00117) with tilt (-0.03586774 0.31251019 -0.76860817) triclinic box = (-7.7363835 -8.9382857 -30.00117) to (7.7363835 8.9382857 30.00117) with tilt (-0.03586774 0.31251019 -0.76860817) triclinic box = (-7.7363835 -8.9382857 -30.008688) to (7.7363835 8.9382857 30.008688) with tilt (-0.03586774 0.31251019 -0.76860817) triclinic box = (-7.7363835 -8.9382857 -30.008688) to (7.7363835 8.9382857 30.008688) with tilt (-0.035876727 0.31251019 -0.76860817) triclinic box = (-7.7363835 -8.9382857 -30.008688) to (7.7363835 8.9382857 30.008688) with tilt (-0.035876727 0.31258849 -0.76860817) triclinic box = (-7.7363835 -8.9382857 -30.008688) to (7.7363835 8.9382857 30.008688) with tilt (-0.035876727 0.31258849 -0.76880076) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048657 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032149815 estimated relative force accuracy = 9.6818213e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.12392433 -7.0804147 14673.121 14574.286 7292.7001 490.94515 -2515.6323 2950.9549 -163.27824 14481.245 14383.702 7197.3354 484.5252 -2482.7361 2912.3661 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798768 ave 798768 max 798768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798768 Ave neighs/atom = 528.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7383215 -8.9382857 -30.008688) to (7.7383215 8.9382857 30.008688) with tilt (-0.035876727 0.31258849 -0.76880076) triclinic box = (-7.7383215 -8.9405248 -30.008688) to (7.7383215 8.9405248 30.008688) with tilt (-0.035876727 0.31258849 -0.76880076) triclinic box = (-7.7383215 -8.9405248 -30.016205) to (7.7383215 8.9405248 30.016205) with tilt (-0.035876727 0.31258849 -0.76880076) triclinic box = (-7.7383215 -8.9405248 -30.016205) to (7.7383215 8.9405248 30.016205) with tilt (-0.035885714 0.31258849 -0.76880076) triclinic box = (-7.7383215 -8.9405248 -30.016205) to (7.7383215 8.9405248 30.016205) with tilt (-0.035885714 0.31266679 -0.76880076) triclinic box = (-7.7383215 -8.9405248 -30.016205) to (7.7383215 8.9405248 30.016205) with tilt (-0.035885714 0.31266679 -0.76899334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047343 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032172767 estimated relative force accuracy = 9.6887332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.10844087 -7.0804719 12778.973 12641.778 5545.0649 454.41072 -2483.5375 3011.6703 -163.27956 12611.866 12476.464 5472.5536 448.46851 -2451.061 2972.2875 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14629 ave 14629 max 14629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798204 ave 798204 max 798204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798204 Ave neighs/atom = 527.9127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7402595 -8.9405248 -30.016205) to (7.7402595 8.9405248 30.016205) with tilt (-0.035885714 0.31266679 -0.76899334) triclinic box = (-7.7402595 -8.9427638 -30.016205) to (7.7402595 8.9427638 30.016205) with tilt (-0.035885714 0.31266679 -0.76899334) triclinic box = (-7.7402595 -8.9427638 -30.023722) to (7.7402595 8.9427638 30.023722) with tilt (-0.035885714 0.31266679 -0.76899334) triclinic box = (-7.7402595 -8.9427638 -30.023722) to (7.7402595 8.9427638 30.023722) with tilt (-0.035894701 0.31266679 -0.76899334) triclinic box = (-7.7402595 -8.9427638 -30.023722) to (7.7402595 8.9427638 30.023722) with tilt (-0.035894701 0.3127451 -0.76899334) triclinic box = (-7.7402595 -8.9427638 -30.023722) to (7.7402595 8.9427638 30.023722) with tilt (-0.035894701 0.3127451 -0.76918593) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046028 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032195731 estimated relative force accuracy = 9.6956489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.092955218 -7.0805197 10886.804 10711.081 3799.1623 418.0042 -2451.4549 3072.3719 -163.28066 10744.44 10571.015 3749.4817 412.53807 -2419.3979 3032.1953 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14584 ave 14584 max 14584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797700 ave 797700 max 797700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797700 Ave neighs/atom = 527.57937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7421974 -8.9427638 -30.023722) to (7.7421974 8.9427638 30.023722) with tilt (-0.035894701 0.3127451 -0.76918593) triclinic box = (-7.7421974 -8.9450029 -30.023722) to (7.7421974 8.9450029 30.023722) with tilt (-0.035894701 0.3127451 -0.76918593) triclinic box = (-7.7421974 -8.9450029 -30.031239) to (7.7421974 8.9450029 30.031239) with tilt (-0.035894701 0.3127451 -0.76918593) triclinic box = (-7.7421974 -8.9450029 -30.031239) to (7.7421974 8.9450029 30.031239) with tilt (-0.035903688 0.3127451 -0.76918593) triclinic box = (-7.7421974 -8.9450029 -30.031239) to (7.7421974 8.9450029 30.031239) with tilt (-0.035903688 0.3128234 -0.76918593) triclinic box = (-7.7421974 -8.9450029 -30.031239) to (7.7421974 8.9450029 30.031239) with tilt (-0.035903688 0.3128234 -0.76937852) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044714 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032218708 estimated relative force accuracy = 9.7025683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.077468709 -7.0805582 8996.6513 8782.4258 2055.1983 381.64073 -2419.3892 3132.9271 -163.28155 8879.0045 8667.5803 2028.323 376.65012 -2387.7515 3091.9587 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797196 ave 797196 max 797196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797196 Ave neighs/atom = 527.24603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7441354 -8.9450029 -30.031239) to (7.7441354 8.9450029 30.031239) with tilt (-0.035903688 0.3128234 -0.76937852) triclinic box = (-7.7441354 -8.9472419 -30.031239) to (7.7441354 8.9472419 30.031239) with tilt (-0.035903688 0.3128234 -0.76937852) triclinic box = (-7.7441354 -8.9472419 -30.038756) to (7.7441354 8.9472419 30.038756) with tilt (-0.035903688 0.3128234 -0.76937852) triclinic box = (-7.7441354 -8.9472419 -30.038756) to (7.7441354 8.9472419 30.038756) with tilt (-0.035912675 0.3128234 -0.76937852) triclinic box = (-7.7441354 -8.9472419 -30.038756) to (7.7441354 8.9472419 30.038756) with tilt (-0.035912675 0.31290171 -0.76937852) triclinic box = (-7.7441354 -8.9472419 -30.038756) to (7.7441354 8.9472419 30.038756) with tilt (-0.035912675 0.31290171 -0.7695711) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290434 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032241698 estimated relative force accuracy = 9.7094915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.061980136 -7.0805865 7108.7777 6856.1115 313.29968 345.33199 -2387.5213 3193.5292 -163.2822 7015.8181 6766.456 309.20275 340.81618 -2356.3003 3151.7683 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14576 ave 14576 max 14576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796734 ave 796734 max 796734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796734 Ave neighs/atom = 526.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7460734 -8.9472419 -30.038756) to (7.7460734 8.9472419 30.038756) with tilt (-0.035912675 0.31290171 -0.7695711) triclinic box = (-7.7460734 -8.949481 -30.038756) to (7.7460734 8.949481 30.038756) with tilt (-0.035912675 0.31290171 -0.7695711) triclinic box = (-7.7460734 -8.949481 -30.046274) to (7.7460734 8.949481 30.046274) with tilt (-0.035912675 0.31290171 -0.7695711) triclinic box = (-7.7460734 -8.949481 -30.046274) to (7.7460734 8.949481 30.046274) with tilt (-0.035921663 0.31290171 -0.7695711) triclinic box = (-7.7460734 -8.949481 -30.046274) to (7.7460734 8.949481 30.046274) with tilt (-0.035921663 0.31298001 -0.7695711) triclinic box = (-7.7460734 -8.949481 -30.046274) to (7.7460734 8.949481 30.046274) with tilt (-0.035921663 0.31298001 -0.76976369) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042087 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000322647 estimated relative force accuracy = 9.7164186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.046489729 -7.0806054 5222.914 4931.7024 -1426.7971 309.15979 -2355.6414 3254.1137 -163.28264 5154.6153 4867.2119 -1408.1392 305.11699 -2324.8373 3211.5606 Loop time of 7.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14496 ave 14496 max 14496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796338 ave 796338 max 796338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796338 Ave neighs/atom = 526.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7480114 -8.949481 -30.046274) to (7.7480114 8.949481 30.046274) with tilt (-0.035921663 0.31298001 -0.76976369) triclinic box = (-7.7480114 -8.95172 -30.046274) to (7.7480114 8.95172 30.046274) with tilt (-0.035921663 0.31298001 -0.76976369) triclinic box = (-7.7480114 -8.95172 -30.053791) to (7.7480114 8.95172 30.053791) with tilt (-0.035921663 0.31298001 -0.76976369) triclinic box = (-7.7480114 -8.95172 -30.053791) to (7.7480114 8.95172 30.053791) with tilt (-0.03593065 0.31298001 -0.76976369) triclinic box = (-7.7480114 -8.95172 -30.053791) to (7.7480114 8.95172 30.053791) with tilt (-0.03593065 0.31305831 -0.76976369) triclinic box = (-7.7480114 -8.95172 -30.053791) to (7.7480114 8.95172 30.053791) with tilt (-0.03593065 0.31305831 -0.76995627) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040773 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032287715 estimated relative force accuracy = 9.7233493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.030998628 -7.0806151 3339.0027 3009.2236 -3165.148 272.89391 -2323.8 3314.5386 -163.28287 3295.3394 2969.8728 -3123.7582 269.32535 -2293.4123 3271.1952 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795732 ave 795732 max 795732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795732 Ave neighs/atom = 526.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7499493 -8.95172 -30.053791) to (7.7499493 8.95172 30.053791) with tilt (-0.03593065 0.31305831 -0.76995627) triclinic box = (-7.7499493 -8.9539591 -30.053791) to (7.7499493 8.9539591 30.053791) with tilt (-0.03593065 0.31305831 -0.76995627) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.03593065 0.31305831 -0.76995627) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.31305831 -0.76995627) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.31313662 -0.76995627) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.31313662 -0.77014886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032310742 estimated relative force accuracy = 9.7302839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.015505851 -7.0806149 1457.5289 1088.9197 -4901.5424 236.42204 -2292.051 3374.9262 -163.28286 1438.4692 1074.6802 -4837.4462 233.33041 -2262.0784 3330.7932 Loop time of 5.32e-07 on 1 procs for 0 steps with 1512 atoms 188.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795282 ave 795282 max 795282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795282 Ave neighs/atom = 525.98016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7518873 -8.9539591 -30.061308) to (7.7518873 8.9539591 30.061308) with tilt (-0.035939637 0.31313662 -0.77014886) triclinic box = (-7.7518873 -8.9561981 -30.061308) to (7.7518873 8.9561981 30.061308) with tilt (-0.035939637 0.31313662 -0.77014886) triclinic box = (-7.7518873 -8.9561981 -30.068825) to (7.7518873 8.9561981 30.068825) with tilt (-0.035939637 0.31313662 -0.77014886) triclinic box = (-7.7518873 -8.9561981 -30.068825) to (7.7518873 8.9561981 30.068825) with tilt (-0.035948624 0.31313662 -0.77014886) triclinic box = (-7.7518873 -8.9561981 -30.068825) to (7.7518873 8.9561981 30.068825) with tilt (-0.035948624 0.31321492 -0.77014886) triclinic box = (-7.7518873 -8.9561981 -30.068825) to (7.7518873 8.9561981 30.068825) with tilt (-0.035948624 0.31321492 -0.77034144) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038146 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032333781 estimated relative force accuracy = 9.7372222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.00043188293 -7.0806054 -421.95774 -829.50869 -6635.9897 200.10868 -2260.3094 3435.2283 -163.28264 -416.43992 -818.66143 -6549.2126 197.49191 -2230.7519 3390.3068 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794784 ave 794784 max 794784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794784 Ave neighs/atom = 525.65079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7538253 -8.9561981 -30.068825) to (7.7538253 8.9561981 30.068825) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7538253 -8.9584372 -30.068825) to (7.7538253 8.9584372 30.068825) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7538253 -8.9584372 -30.076342) to (7.7538253 8.9584372 30.076342) with tilt (-0.035948624 0.31321492 -0.77034144) triclinic box = (-7.7538253 -8.9584372 -30.076342) to (7.7538253 8.9584372 30.076342) with tilt (-0.035957611 0.31321492 -0.77034144) triclinic box = (-7.7538253 -8.9584372 -30.076342) to (7.7538253 8.9584372 30.076342) with tilt (-0.035957611 0.31329322 -0.77034144) triclinic box = (-7.7538253 -8.9584372 -30.076342) to (7.7538253 8.9584372 30.076342) with tilt (-0.035957611 0.31329322 -0.77053403) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036833 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032356834 estimated relative force accuracy = 9.7441644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.015510033 -7.0805868 -2299.9472 -2745.9827 -8368.4744 163.89627 -2228.5299 3495.4484 -163.28221 -2269.8714 -2710.0742 -8259.0421 161.75304 -2199.388 3449.7394 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794334 ave 794334 max 794334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794334 Ave neighs/atom = 525.35317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7557632 -8.9584372 -30.076342) to (7.7557632 8.9584372 30.076342) with tilt (-0.035957611 0.31329322 -0.77053403) triclinic box = (-7.7557632 -8.9606762 -30.076342) to (7.7557632 8.9606762 30.076342) with tilt (-0.035957611 0.31329322 -0.77053403) triclinic box = (-7.7557632 -8.9606762 -30.08386) to (7.7557632 8.9606762 30.08386) with tilt (-0.035957611 0.31329322 -0.77053403) triclinic box = (-7.7557632 -8.9606762 -30.08386) to (7.7557632 8.9606762 30.08386) with tilt (-0.035966598 0.31329322 -0.77053403) triclinic box = (-7.7557632 -8.9606762 -30.08386) to (7.7557632 8.9606762 30.08386) with tilt (-0.035966598 0.31337153 -0.77053403) triclinic box = (-7.7557632 -8.9606762 -30.08386) to (7.7557632 8.9606762 30.08386) with tilt (-0.035966598 0.31337153 -0.77072661) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035521 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379899 estimated relative force accuracy = 9.7511103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.031008055 -7.0805583 -4175.8934 -4660.268 -10099.006 127.77955 -2196.7689 3555.6902 -163.28156 -4121.2863 -4599.327 -9966.9439 126.10862 -2168.0424 3509.1934 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793740 ave 793740 max 793740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793740 Ave neighs/atom = 524.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7577012 -8.9606762 -30.08386) to (7.7577012 8.9606762 30.08386) with tilt (-0.035966598 0.31337153 -0.77072661) triclinic box = (-7.7577012 -8.9629153 -30.08386) to (7.7577012 8.9629153 30.08386) with tilt (-0.035966598 0.31337153 -0.77072661) triclinic box = (-7.7577012 -8.9629153 -30.091377) to (7.7577012 8.9629153 30.091377) with tilt (-0.035966598 0.31337153 -0.77072661) triclinic box = (-7.7577012 -8.9629153 -30.091377) to (7.7577012 8.9629153 30.091377) with tilt (-0.035975586 0.31337153 -0.77072661) triclinic box = (-7.7577012 -8.9629153 -30.091377) to (7.7577012 8.9629153 30.091377) with tilt (-0.035975586 0.31344983 -0.77072661) triclinic box = (-7.7577012 -8.9629153 -30.091377) to (7.7577012 8.9629153 30.091377) with tilt (-0.035975586 0.31344983 -0.7709192) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034208 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032402976 estimated relative force accuracy = 9.7580599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.046507942 -7.0805203 -6049.8856 -6572.5262 -11827.464 91.705082 -2165.0569 3615.8909 -163.28068 -5970.7729 -6486.579 -11672.799 90.505879 -2136.745 3568.6069 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793182 ave 793182 max 793182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793182 Ave neighs/atom = 524.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7596392 -8.9629153 -30.091377) to (7.7596392 8.9629153 30.091377) with tilt (-0.035975586 0.31344983 -0.7709192) triclinic box = (-7.7596392 -8.9651543 -30.091377) to (7.7596392 8.9651543 30.091377) with tilt (-0.035975586 0.31344983 -0.7709192) triclinic box = (-7.7596392 -8.9651543 -30.098894) to (7.7596392 8.9651543 30.098894) with tilt (-0.035975586 0.31344983 -0.7709192) triclinic box = (-7.7596392 -8.9651543 -30.098894) to (7.7596392 8.9651543 30.098894) with tilt (-0.035984573 0.31344983 -0.7709192) triclinic box = (-7.7596392 -8.9651543 -30.098894) to (7.7596392 8.9651543 30.098894) with tilt (-0.035984573 0.31352814 -0.7709192) triclinic box = (-7.7596392 -8.9651543 -30.098894) to (7.7596392 8.9651543 30.098894) with tilt (-0.035984573 0.31352814 -0.77111178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032896 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032426066 estimated relative force accuracy = 9.7650134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.062009755 -7.0804729 -7921.8129 -8482.9519 -13554.132 55.528073 -2133.534 3675.994 -163.27959 -7818.2215 -8372.0226 -13376.888 54.801947 -2105.6343 3627.924 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792630 ave 792630 max 792630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792630 Ave neighs/atom = 524.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7615772 -8.9651543 -30.098894) to (7.7615772 8.9651543 30.098894) with tilt (-0.035984573 0.31352814 -0.77111178) triclinic box = (-7.7615772 -8.9673934 -30.098894) to (7.7615772 8.9673934 30.098894) with tilt (-0.035984573 0.31352814 -0.77111178) triclinic box = (-7.7615772 -8.9673934 -30.106411) to (7.7615772 8.9673934 30.106411) with tilt (-0.035984573 0.31352814 -0.77111178) triclinic box = (-7.7615772 -8.9673934 -30.106411) to (7.7615772 8.9673934 30.106411) with tilt (-0.03599356 0.31352814 -0.77111178) triclinic box = (-7.7615772 -8.9673934 -30.106411) to (7.7615772 8.9673934 30.106411) with tilt (-0.03599356 0.31360644 -0.77111178) triclinic box = (-7.7615772 -8.9673934 -30.106411) to (7.7615772 8.9673934 30.106411) with tilt (-0.03599356 0.31360644 -0.77130437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031584 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032449168 estimated relative force accuracy = 9.7719706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.077510296 -7.0804161 -9791.8243 -10391.305 -15278.928 19.493486 -2101.9215 3735.9919 -163.27827 -9663.7792 -10255.421 -15079.13 19.238575 -2074.4352 3687.1373 Loop time of 7.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792102 ave 792102 max 792102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792102 Ave neighs/atom = 523.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7635151 -8.9673934 -30.106411) to (7.7635151 8.9673934 30.106411) with tilt (-0.03599356 0.31360644 -0.77130437) triclinic box = (-7.7635151 -8.9696324 -30.106411) to (7.7635151 8.9696324 30.106411) with tilt (-0.03599356 0.31360644 -0.77130437) triclinic box = (-7.7635151 -8.9696324 -30.113928) to (7.7635151 8.9696324 30.113928) with tilt (-0.03599356 0.31360644 -0.77130437) triclinic box = (-7.7635151 -8.9696324 -30.113928) to (7.7635151 8.9696324 30.113928) with tilt (-0.036002547 0.31360644 -0.77130437) triclinic box = (-7.7635151 -8.9696324 -30.113928) to (7.7635151 8.9696324 30.113928) with tilt (-0.036002547 0.31368474 -0.77130437) triclinic box = (-7.7635151 -8.9696324 -30.113928) to (7.7635151 8.9696324 30.113928) with tilt (-0.036002547 0.31368474 -0.77149695) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030272 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032472283 estimated relative force accuracy = 9.7789317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.093014834 -7.0803493 -11659.684 -12297.349 -17001.874 -16.359269 -2070.3682 3796.0576 -163.27673 -11507.214 -12136.54 -16779.545 -16.145344 -2043.2946 3746.4176 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791622 ave 791622 max 791622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791622 Ave neighs/atom = 523.55952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7654531 -8.9696324 -30.113928) to (7.7654531 8.9696324 30.113928) with tilt (-0.036002547 0.31368474 -0.77149695) triclinic box = (-7.7654531 -8.9718715 -30.113928) to (7.7654531 8.9718715 30.113928) with tilt (-0.036002547 0.31368474 -0.77149695) triclinic box = (-7.7654531 -8.9718715 -30.121446) to (7.7654531 8.9718715 30.121446) with tilt (-0.036002547 0.31368474 -0.77149695) triclinic box = (-7.7654531 -8.9718715 -30.121446) to (7.7654531 8.9718715 30.121446) with tilt (-0.036011534 0.31368474 -0.77149695) triclinic box = (-7.7654531 -8.9718715 -30.121446) to (7.7654531 8.9718715 30.121446) with tilt (-0.036011534 0.31376305 -0.77149695) triclinic box = (-7.7654531 -8.9718715 -30.121446) to (7.7654531 8.9718715 30.121446) with tilt (-0.036011534 0.31376305 -0.77168954) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902896 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495411 estimated relative force accuracy = 9.7858965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.1085206 -7.0802733 -13525.523 -14201.649 -18722.966 -52.222492 -2038.769 3855.9875 -163.27498 -13348.653 -14015.938 -18478.131 -51.539593 -2012.1086 3805.5638 Loop time of 7.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791046 ave 791046 max 791046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791046 Ave neighs/atom = 523.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7673911 -8.9718715 -30.121446) to (7.7673911 8.9718715 30.121446) with tilt (-0.036011534 0.31376305 -0.77168954) triclinic box = (-7.7673911 -8.9741105 -30.121446) to (7.7673911 8.9741105 30.121446) with tilt (-0.036011534 0.31376305 -0.77168954) triclinic box = (-7.7673911 -8.9741105 -30.128963) to (7.7673911 8.9741105 30.128963) with tilt (-0.036011534 0.31376305 -0.77168954) triclinic box = (-7.7673911 -8.9741105 -30.128963) to (7.7673911 8.9741105 30.128963) with tilt (-0.036020521 0.31376305 -0.77168954) triclinic box = (-7.7673911 -8.9741105 -30.128963) to (7.7673911 8.9741105 30.128963) with tilt (-0.036020521 0.31384135 -0.77168954) triclinic box = (-7.7673911 -8.9741105 -30.128963) to (7.7673911 8.9741105 30.128963) with tilt (-0.036020521 0.31384135 -0.77188213) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027649 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032518551 estimated relative force accuracy = 9.7928651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.12402795 -7.0801879 -15389.505 -16104.022 -20442.165 -88.192909 -2007.3285 3915.7858 -163.27301 -15188.261 -15893.434 -20174.848 -87.039634 -1981.0792 3864.5801 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790374 ave 790374 max 790374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790374 Ave neighs/atom = 522.73413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.769329 -8.9741105 -30.128963) to (7.769329 8.9741105 30.128963) with tilt (-0.036020521 0.31384135 -0.77188213) triclinic box = (-7.769329 -8.9763496 -30.128963) to (7.769329 8.9763496 30.128963) with tilt (-0.036020521 0.31384135 -0.77188213) triclinic box = (-7.769329 -8.9763496 -30.13648) to (7.769329 8.9763496 30.13648) with tilt (-0.036020521 0.31384135 -0.77188213) triclinic box = (-7.769329 -8.9763496 -30.13648) to (7.769329 8.9763496 30.13648) with tilt (-0.036029508 0.31384135 -0.77188213) triclinic box = (-7.769329 -8.9763496 -30.13648) to (7.769329 8.9763496 30.13648) with tilt (-0.036029508 0.31391965 -0.77188213) triclinic box = (-7.769329 -8.9763496 -30.13648) to (7.769329 8.9763496 30.13648) with tilt (-0.036029508 0.31391965 -0.77207471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026337 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032541704 estimated relative force accuracy = 9.7998374e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.13953715 -7.0800927 -17251.39 -18004.205 -22159.43 -124.02139 -1975.8577 3975.6791 -163.27082 -17025.798 -17768.769 -21869.657 -122.3996 -1950.0199 3923.6903 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789828 ave 789828 max 789828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789828 Ave neighs/atom = 522.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.771267 -8.9763496 -30.13648) to (7.771267 8.9763496 30.13648) with tilt (-0.036029508 0.31391965 -0.77207471) triclinic box = (-7.771267 -8.9785886 -30.13648) to (7.771267 8.9785886 30.13648) with tilt (-0.036029508 0.31391965 -0.77207471) triclinic box = (-7.771267 -8.9785886 -30.143997) to (7.771267 8.9785886 30.143997) with tilt (-0.036029508 0.31391965 -0.77207471) triclinic box = (-7.771267 -8.9785886 -30.143997) to (7.771267 8.9785886 30.143997) with tilt (-0.036038496 0.31391965 -0.77207471) triclinic box = (-7.771267 -8.9785886 -30.143997) to (7.771267 8.9785886 30.143997) with tilt (-0.036038496 0.31399796 -0.77207471) triclinic box = (-7.771267 -8.9785886 -30.143997) to (7.771267 8.9785886 30.143997) with tilt (-0.036038496 0.31399796 -0.7722673) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025026 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032564869 estimated relative force accuracy = 9.8068136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.15504839 -7.079988 -19111.323 -19902.433 -23874.758 -159.83524 -1944.4421 4035.536 -163.2684 -18861.41 -19642.174 -23562.554 -157.74512 -1919.0151 3982.7644 Loop time of 8.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789300 ave 789300 max 789300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789300 Ave neighs/atom = 522.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.773205 -8.9785886 -30.143997) to (7.773205 8.9785886 30.143997) with tilt (-0.036038496 0.31399796 -0.7722673) triclinic box = (-7.773205 -8.9808277 -30.143997) to (7.773205 8.9808277 30.143997) with tilt (-0.036038496 0.31399796 -0.7722673) triclinic box = (-7.773205 -8.9808277 -30.151514) to (7.773205 8.9808277 30.151514) with tilt (-0.036038496 0.31399796 -0.7722673) triclinic box = (-7.773205 -8.9808277 -30.151514) to (7.773205 8.9808277 30.151514) with tilt (-0.036047483 0.31399796 -0.7722673) triclinic box = (-7.773205 -8.9808277 -30.151514) to (7.773205 8.9808277 30.151514) with tilt (-0.036047483 0.31407626 -0.7722673) triclinic box = (-7.773205 -8.9808277 -30.151514) to (7.773205 8.9808277 30.151514) with tilt (-0.036047483 0.31407626 -0.77245988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023715 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032588047 estimated relative force accuracy = 9.8137935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.1705605 -7.0798738 -20969.204 -21798.649 -25588.064 -195.70587 -1913.071 4095.3193 -163.26577 -20694.995 -21513.594 -25253.455 -193.14667 -1888.0542 4041.7659 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788820 ave 788820 max 788820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788820 Ave neighs/atom = 521.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.775143 -8.9808277 -30.151514) to (7.775143 8.9808277 30.151514) with tilt (-0.036047483 0.31407626 -0.77245988) triclinic box = (-7.775143 -8.9830667 -30.151514) to (7.775143 8.9830667 30.151514) with tilt (-0.036047483 0.31407626 -0.77245988) triclinic box = (-7.775143 -8.9830667 -30.159032) to (7.775143 8.9830667 30.159032) with tilt (-0.036047483 0.31407626 -0.77245988) triclinic box = (-7.775143 -8.9830667 -30.159032) to (7.775143 8.9830667 30.159032) with tilt (-0.03605647 0.31407626 -0.77245988) triclinic box = (-7.775143 -8.9830667 -30.159032) to (7.775143 8.9830667 30.159032) with tilt (-0.03605647 0.31415457 -0.77245988) triclinic box = (-7.775143 -8.9830667 -30.159032) to (7.775143 8.9830667 30.159032) with tilt (-0.03605647 0.31415457 -0.77265247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022405 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032611237 estimated relative force accuracy = 9.8207772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.18607324 -7.0797498 -22825.048 -23692.872 -27299.523 -231.52244 -1881.6883 4155.0779 -163.26291 -22526.571 -23383.046 -26942.534 -228.49488 -1857.082 4100.743 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788172 ave 788172 max 788172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788172 Ave neighs/atom = 521.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7770809 -8.9830667 -30.159032) to (7.7770809 8.9830667 30.159032) with tilt (-0.03605647 0.31415457 -0.77265247) triclinic box = (-7.7770809 -8.9853058 -30.159032) to (7.7770809 8.9853058 30.159032) with tilt (-0.03605647 0.31415457 -0.77265247) triclinic box = (-7.7770809 -8.9853058 -30.166549) to (7.7770809 8.9853058 30.166549) with tilt (-0.03605647 0.31415457 -0.77265247) triclinic box = (-7.7770809 -8.9853058 -30.166549) to (7.7770809 8.9853058 30.166549) with tilt (-0.036065457 0.31415457 -0.77265247) triclinic box = (-7.7770809 -8.9853058 -30.166549) to (7.7770809 8.9853058 30.166549) with tilt (-0.036065457 0.31423287 -0.77265247) triclinic box = (-7.7770809 -8.9853058 -30.166549) to (7.7770809 8.9853058 30.166549) with tilt (-0.036065457 0.31423287 -0.77284505) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003263444 estimated relative force accuracy = 9.8277647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.20158889 -7.0796169 -24679.029 -25585.378 -29009.319 -267.39727 -1850.3652 4214.5977 -163.25984 -24356.308 -25250.805 -28629.972 -263.90059 -1826.1685 4159.4845 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787662 ave 787662 max 787662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787662 Ave neighs/atom = 520.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7790189 -8.9853058 -30.166549) to (7.7790189 8.9853058 30.166549) with tilt (-0.036065457 0.31423287 -0.77284505) triclinic box = (-7.7790189 -8.9875448 -30.166549) to (7.7790189 8.9875448 30.166549) with tilt (-0.036065457 0.31423287 -0.77284505) triclinic box = (-7.7790189 -8.9875448 -30.174066) to (7.7790189 8.9875448 30.174066) with tilt (-0.036065457 0.31423287 -0.77284505) triclinic box = (-7.7790189 -8.9875448 -30.174066) to (7.7790189 8.9875448 30.174066) with tilt (-0.036074444 0.31423287 -0.77284505) triclinic box = (-7.7790189 -8.9875448 -30.174066) to (7.7790189 8.9875448 30.174066) with tilt (-0.036074444 0.31431117 -0.77284505) triclinic box = (-7.7790189 -8.9875448 -30.174066) to (7.7790189 8.9875448 30.174066) with tilt (-0.036074444 0.31431117 -0.77303764) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019784 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032657656 estimated relative force accuracy = 9.834756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.21710665 -7.0794741 -26530.937 -27475.856 -30717.189 -303.19968 -1819.1231 4274.1016 -163.25655 -26183.999 -27116.561 -30315.508 -299.23482 -1795.3349 4218.2103 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786972 ave 786972 max 786972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786972 Ave neighs/atom = 520.48413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7809569 -8.9875448 -30.174066) to (7.7809569 8.9875448 30.174066) with tilt (-0.036074444 0.31431117 -0.77303764) triclinic box = (-7.7809569 -8.9897839 -30.174066) to (7.7809569 8.9897839 30.174066) with tilt (-0.036074444 0.31431117 -0.77303764) triclinic box = (-7.7809569 -8.9897839 -30.181583) to (7.7809569 8.9897839 30.181583) with tilt (-0.036074444 0.31431117 -0.77303764) triclinic box = (-7.7809569 -8.9897839 -30.181583) to (7.7809569 8.9897839 30.181583) with tilt (-0.036083431 0.31431117 -0.77303764) triclinic box = (-7.7809569 -8.9897839 -30.181583) to (7.7809569 8.9897839 30.181583) with tilt (-0.036083431 0.31438948 -0.77303764) triclinic box = (-7.7809569 -8.9897839 -30.181583) to (7.7809569 8.9897839 30.181583) with tilt (-0.036083431 0.31438948 -0.77323022) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018474 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032680884 estimated relative force accuracy = 9.8417511e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.23262491 -7.0793221 -28380.991 -29364.377 -32423.198 -338.98636 -1787.8964 4333.4864 -163.25305 -28009.86 -28980.387 -31999.208 -334.55352 -1764.5166 4276.8186 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786444 ave 786444 max 786444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786444 Ave neighs/atom = 520.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7828948 -8.9897839 -30.181583) to (7.7828948 8.9897839 30.181583) with tilt (-0.036083431 0.31438948 -0.77323022) triclinic box = (-7.7828948 -8.9920229 -30.181583) to (7.7828948 8.9920229 30.181583) with tilt (-0.036083431 0.31438948 -0.77323022) triclinic box = (-7.7828948 -8.9920229 -30.1891) to (7.7828948 8.9920229 30.1891) with tilt (-0.036083431 0.31438948 -0.77323022) triclinic box = (-7.7828948 -8.9920229 -30.1891) to (7.7828948 8.9920229 30.1891) with tilt (-0.036092419 0.31438948 -0.77323022) triclinic box = (-7.7828948 -8.9920229 -30.1891) to (7.7828948 8.9920229 30.1891) with tilt (-0.036092419 0.31446778 -0.77323022) triclinic box = (-7.7828948 -8.9920229 -30.1891) to (7.7828948 8.9920229 30.1891) with tilt (-0.036092419 0.31446778 -0.77342281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017164 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032704124 estimated relative force accuracy = 9.8487499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.24814522 -7.0791603 -30228.965 -31250.742 -34127.415 -374.67478 -1756.7034 4392.8877 -163.24932 -29833.669 -30842.084 -33681.14 -369.77526 -1733.7314 4335.443 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785952 ave 785952 max 785952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785952 Ave neighs/atom = 519.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7848328 -8.9920229 -30.1891) to (7.7848328 8.9920229 30.1891) with tilt (-0.036092419 0.31446778 -0.77342281) triclinic box = (-7.7848328 -8.994262 -30.1891) to (7.7848328 8.994262 30.1891) with tilt (-0.036092419 0.31446778 -0.77342281) triclinic box = (-7.7848328 -8.994262 -30.196618) to (7.7848328 8.994262 30.196618) with tilt (-0.036092419 0.31446778 -0.77342281) triclinic box = (-7.7848328 -8.994262 -30.196618) to (7.7848328 8.994262 30.196618) with tilt (-0.036101406 0.31446778 -0.77342281) triclinic box = (-7.7848328 -8.994262 -30.196618) to (7.7848328 8.994262 30.196618) with tilt (-0.036101406 0.31454608 -0.77342281) triclinic box = (-7.7848328 -8.994262 -30.196618) to (7.7848328 8.994262 30.196618) with tilt (-0.036101406 0.31454608 -0.77361539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015854 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032727378 estimated relative force accuracy = 9.8557526e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.26366691 -7.0789887 -32074.996 -33134.987 -35829.642 -410.3074 -1725.5606 4452.1676 -163.24536 -31655.56 -32701.69 -35361.107 -404.94192 -1702.9959 4393.9478 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785466 ave 785466 max 785466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785466 Ave neighs/atom = 519.4881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7867708 -8.994262 -30.196618) to (7.7867708 8.994262 30.196618) with tilt (-0.036101406 0.31454608 -0.77361539) triclinic box = (-7.7867708 -8.996501 -30.196618) to (7.7867708 8.996501 30.196618) with tilt (-0.036101406 0.31454608 -0.77361539) triclinic box = (-7.7867708 -8.996501 -30.204135) to (7.7867708 8.996501 30.204135) with tilt (-0.036101406 0.31454608 -0.77361539) triclinic box = (-7.7867708 -8.996501 -30.204135) to (7.7867708 8.996501 30.204135) with tilt (-0.036110393 0.31454608 -0.77361539) triclinic box = (-7.7867708 -8.996501 -30.204135) to (7.7867708 8.996501 30.204135) with tilt (-0.036110393 0.31462439 -0.77361539) triclinic box = (-7.7867708 -8.996501 -30.204135) to (7.7867708 8.996501 30.204135) with tilt (-0.036110393 0.31462439 -0.77380798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014545 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032750643 estimated relative force accuracy = 9.862759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.27918973 -7.0788076 -33918.974 -35017.403 -37530.037 -445.89937 -1694.5268 4511.4096 -163.24118 -33475.425 -34559.49 -37039.266 -440.06846 -1672.3679 4452.4151 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14387 ave 14387 max 14387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784728 ave 784728 max 784728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784728 Ave neighs/atom = 519 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7887088 -8.996501 -30.204135) to (7.7887088 8.996501 30.204135) with tilt (-0.036110393 0.31462439 -0.77380798) triclinic box = (-7.7887088 -8.9987401 -30.204135) to (7.7887088 8.9987401 30.204135) with tilt (-0.036110393 0.31462439 -0.77380798) triclinic box = (-7.7887088 -8.9987401 -30.211652) to (7.7887088 8.9987401 30.211652) with tilt (-0.036110393 0.31462439 -0.77380798) triclinic box = (-7.7887088 -8.9987401 -30.211652) to (7.7887088 8.9987401 30.211652) with tilt (-0.03611938 0.31462439 -0.77380798) triclinic box = (-7.7887088 -8.9987401 -30.211652) to (7.7887088 8.9987401 30.211652) with tilt (-0.03611938 0.31470269 -0.77380798) triclinic box = (-7.7887088 -8.9987401 -30.211652) to (7.7887088 8.9987401 30.211652) with tilt (-0.03611938 0.31470269 -0.77400056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013236 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032773922 estimated relative force accuracy = 9.8697692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.29471488 -7.0786168 -35761.157 -36897.955 -39228.737 -481.55001 -1663.4995 4570.5901 -163.23678 -35293.518 -36415.45 -38715.754 -475.25291 -1641.7463 4510.8217 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784074 ave 784074 max 784074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784074 Ave neighs/atom = 518.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7906467 -8.9987401 -30.211652) to (7.7906467 8.9987401 30.211652) with tilt (-0.03611938 0.31470269 -0.77400056) triclinic box = (-7.7906467 -9.0009791 -30.211652) to (7.7906467 9.0009791 30.211652) with tilt (-0.03611938 0.31470269 -0.77400056) triclinic box = (-7.7906467 -9.0009791 -30.219169) to (7.7906467 9.0009791 30.219169) with tilt (-0.03611938 0.31470269 -0.77400056) triclinic box = (-7.7906467 -9.0009791 -30.219169) to (7.7906467 9.0009791 30.219169) with tilt (-0.036128367 0.31470269 -0.77400056) triclinic box = (-7.7906467 -9.0009791 -30.219169) to (7.7906467 9.0009791 30.219169) with tilt (-0.036128367 0.314781 -0.77400056) triclinic box = (-7.7906467 -9.0009791 -30.219169) to (7.7906467 9.0009791 30.219169) with tilt (-0.036128367 0.314781 -0.77419315) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29011927 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032797213 estimated relative force accuracy = 9.8767832e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20452 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0.31024076 -7.0784168 -37601.266 -38776.424 -40925.572 -517.19444 -1632.4949 4629.6562 -163.23217 -37109.564 -38269.355 -40390.399 -510.43123 -1611.1472 4569.1154 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14337 ave 14337 max 14337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 783336 ave 783336 max 783336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783336 Ave neighs/atom = 518.07937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 774.76559028752456015 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7499493 -9.0009791 -30.219169) to (7.7499493 9.0009791 30.219169) with tilt (-0.036128367 0.314781 -0.77419315) triclinic box = (-7.7499493 -8.9539591 -30.219169) to (7.7499493 8.9539591 30.219169) with tilt (-0.036128367 0.314781 -0.77419315) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.036128367 0.314781 -0.77419315) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.314781 -0.77419315) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.31313662 -0.77419315) triclinic box = (-7.7499493 -8.9539591 -30.061308) to (7.7499493 8.9539591 30.061308) with tilt (-0.035939637 0.31313662 -0.77014886) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032310742 estimated relative force accuracy = 9.7302839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 20452 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20452 0 -7.0806149 1457.5289 1088.9197 -4901.5424 236.42204 -2292.051 3374.9262 -163.28286 1438.4692 1074.6802 -4837.4462 233.33041 -2262.0784 3330.7932 20497 0 -7.0806543 159.92888 176.30134 126.89117 2.8704193 -272.02879 143.08958 -163.28377 157.83753 173.9959 125.23185 2.8328836 -268.47154 141.21843 Loop time of 2.08133 on 1 procs for 45 steps with 1512 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 = -163.282859051189 -163.283767646578 -163.283767646578 Force two-norm initial, final = 1287.5269 67.388118 Force max component initial, final = 1177.348 41.820322 Final line search alpha, max atom move = 2.3712303e-09 9.9165616e-08 Iterations, force evaluations = 45 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0538 | 1.0538 | 1.0538 | 0.0 | 50.63 Bond | 0.069428 | 0.069428 | 0.069428 | 0.0 | 3.34 Kspace | 0.35228 | 0.35228 | 0.35228 | 0.0 | 16.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031317 | 0.0031317 | 0.0031317 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00042386 | 0.00042386 | 0.00042386 | 0.0 | 0.02 Other | | 0.6022 | | | 28.93 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14484 ave 14484 max 14484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795282 ave 795282 max 795282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795282 Ave neighs/atom = 525.98016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039651 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032312609 estimated relative force accuracy = 9.7308462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 20497 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20497 0.0695081 -7.0806543 159.90038 174.23224 126.87979 2.9066114 -272.03793 143.00894 -163.28377 157.8094 171.95385 125.22062 2.8686024 -268.48056 141.13885 20683 0.00043057603 -7.080697 -338.82685 -697.35239 -5729.9252 186.87378 -1994.4677 3187.0725 -163.28475 -334.3961 -688.2333 -5654.9965 184.43008 -1968.3865 3145.396 Loop time of 4.11874 on 1 procs for 186 steps with 1512 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 = -163.283767650901 -163.284753664622 -163.284753917191 Force two-norm initial, final = 39.377072 0.2298975 Force max component initial, final = 1.6028949 0.0099293193 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 186 187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9569 | 2.9569 | 2.9569 | 0.0 | 71.79 Bond | 0.17337 | 0.17337 | 0.17337 | 0.0 | 4.21 Kspace | 0.97365 | 0.97365 | 0.97365 | 0.0 | 23.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088282 | 0.0088282 | 0.0088282 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005942 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795528 ave 795528 max 795528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795528 Ave neighs/atom = 526.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-7.7133531 -8.9565429 -30.031289) to (7.7133531 8.9565429 30.031289) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7133531 -8.9117602 -30.031289) to (7.7133531 8.9117602 30.031289) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7133531 -8.9117602 -29.881133) to (7.7133531 8.9117602 29.881133) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7133531 -8.9117602 -29.881133) to (7.7133531 8.9117602 29.881133) with tilt (-0.036232785 0.26818875 -0.70219268) triclinic box = (-7.7133531 -8.9117602 -29.881133) to (7.7133531 8.9117602 29.881133) with tilt (-0.036232785 0.26684781 -0.70219268) triclinic box = (-7.7133531 -8.9117602 -29.881133) to (7.7133531 8.9117602 29.881133) with tilt (-0.036232785 0.26684781 -0.69868172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065949 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031854591 estimated relative force accuracy = 9.5929154e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.30964316 -7.0790341 37706.717 38127.164 29383.207 912.95071 -2627.1861 1961.3561 -163.24641 37213.636 37628.585 28998.971 901.01229 -2592.8311 1935.708 Loop time of 9.52e-07 on 1 procs for 0 steps with 1512 atoms 315.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807012 ave 807012 max 807012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807012 Ave neighs/atom = 533.7381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7152911 -8.9117602 -29.881133) to (7.7152911 8.9117602 29.881133) with tilt (-0.036232785 0.26684781 -0.69868172) triclinic box = (-7.7152911 -8.9139994 -29.881133) to (7.7152911 8.9139994 29.881133) with tilt (-0.036232785 0.26684781 -0.69868172) triclinic box = (-7.7152911 -8.9139994 -29.888641) to (7.7152911 8.9139994 29.888641) with tilt (-0.036232785 0.26684781 -0.69868172) triclinic box = (-7.7152911 -8.9139994 -29.888641) to (7.7152911 8.9139994 29.888641) with tilt (-0.036241889 0.26684781 -0.69868172) triclinic box = (-7.7152911 -8.9139994 -29.888641) to (7.7152911 8.9139994 29.888641) with tilt (-0.036241889 0.26691486 -0.69868172) triclinic box = (-7.7152911 -8.9139994 -29.888641) to (7.7152911 8.9139994 29.888641) with tilt (-0.036241889 0.26691486 -0.69885726) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064632 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031877373 estimated relative force accuracy = 9.5997761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.29417711 -7.0792078 35784.8 36166.242 27608.889 876.29463 -2595.119 2023.1545 -163.25041 35316.852 35693.305 27247.855 864.83556 -2561.1833 1996.6983 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806196 ave 806196 max 806196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806196 Ave neighs/atom = 533.19841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7172291 -8.9139994 -29.888641) to (7.7172291 8.9139994 29.888641) with tilt (-0.036241889 0.26691486 -0.69885726) triclinic box = (-7.7172291 -8.9162385 -29.888641) to (7.7172291 8.9162385 29.888641) with tilt (-0.036241889 0.26691486 -0.69885726) triclinic box = (-7.7172291 -8.9162385 -29.896149) to (7.7172291 8.9162385 29.896149) with tilt (-0.036241889 0.26691486 -0.69885726) triclinic box = (-7.7172291 -8.9162385 -29.896149) to (7.7172291 8.9162385 29.896149) with tilt (-0.036250992 0.26691486 -0.69885726) triclinic box = (-7.7172291 -8.9162385 -29.896149) to (7.7172291 8.9162385 29.896149) with tilt (-0.036250992 0.2669819 -0.69885726) triclinic box = (-7.7172291 -8.9162385 -29.896149) to (7.7172291 8.9162385 29.896149) with tilt (-0.036250992 0.2669819 -0.69903281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063316 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031900167 estimated relative force accuracy = 9.6066406e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.2787107 -7.0793723 33864.784 34207.375 25836.646 839.7288 -2563.1809 2084.9738 -163.25421 33421.943 33760.054 25498.787 828.74789 -2529.6628 2057.7091 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805398 ave 805398 max 805398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805398 Ave neighs/atom = 532.67063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7191672 -8.9162385 -29.896149) to (7.7191672 8.9162385 29.896149) with tilt (-0.036250992 0.2669819 -0.69903281) triclinic box = (-7.7191672 -8.9184776 -29.896149) to (7.7191672 8.9184776 29.896149) with tilt (-0.036250992 0.2669819 -0.69903281) triclinic box = (-7.7191672 -8.9184776 -29.903656) to (7.7191672 8.9184776 29.903656) with tilt (-0.036250992 0.2669819 -0.69903281) triclinic box = (-7.7191672 -8.9184776 -29.903656) to (7.7191672 8.9184776 29.903656) with tilt (-0.036260096 0.2669819 -0.69903281) triclinic box = (-7.7191672 -8.9184776 -29.903656) to (7.7191672 8.9184776 29.903656) with tilt (-0.036260096 0.26704895 -0.69903281) triclinic box = (-7.7191672 -8.9184776 -29.903656) to (7.7191672 8.9184776 29.903656) with tilt (-0.036260096 0.26704895 -0.69920836) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061999 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031922974 estimated relative force accuracy = 9.6135088e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.2632412 -7.0795268 31946.999 32250.671 24066.318 803.22456 -2531.2709 2146.5935 -163.25777 31529.237 31828.937 23751.609 792.72101 -2498.1701 2118.5231 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804822 ave 804822 max 804822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804822 Ave neighs/atom = 532.28968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7211052 -8.9184776 -29.903656) to (7.7211052 8.9184776 29.903656) with tilt (-0.036260096 0.26704895 -0.69920836) triclinic box = (-7.7211052 -8.9207168 -29.903656) to (7.7211052 8.9207168 29.903656) with tilt (-0.036260096 0.26704895 -0.69920836) triclinic box = (-7.7211052 -8.9207168 -29.911164) to (7.7211052 8.9207168 29.911164) with tilt (-0.036260096 0.26704895 -0.69920836) triclinic box = (-7.7211052 -8.9207168 -29.911164) to (7.7211052 8.9207168 29.911164) with tilt (-0.0362692 0.26704895 -0.69920836) triclinic box = (-7.7211052 -8.9207168 -29.911164) to (7.7211052 8.9207168 29.911164) with tilt (-0.0362692 0.267116 -0.69920836) triclinic box = (-7.7211052 -8.9207168 -29.911164) to (7.7211052 8.9207168 29.911164) with tilt (-0.0362692 0.267116 -0.69938391) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060683 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031945793 estimated relative force accuracy = 9.6203808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.24777011 -7.0796725 30031.026 30295.926 22297.81 766.7605 -2499.3522 2208.3078 -163.26113 29638.318 29899.754 22006.227 756.73378 -2466.6688 2179.4304 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804198 ave 804198 max 804198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804198 Ave neighs/atom = 531.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7230432 -8.9207168 -29.911164) to (7.7230432 8.9207168 29.911164) with tilt (-0.0362692 0.267116 -0.69938391) triclinic box = (-7.7230432 -8.9229559 -29.911164) to (7.7230432 8.9229559 29.911164) with tilt (-0.0362692 0.267116 -0.69938391) triclinic box = (-7.7230432 -8.9229559 -29.918672) to (7.7230432 8.9229559 29.918672) with tilt (-0.0362692 0.267116 -0.69938391) triclinic box = (-7.7230432 -8.9229559 -29.918672) to (7.7230432 8.9229559 29.918672) with tilt (-0.036278304 0.267116 -0.69938391) triclinic box = (-7.7230432 -8.9229559 -29.918672) to (7.7230432 8.9229559 29.918672) with tilt (-0.036278304 0.26718304 -0.69938391) triclinic box = (-7.7230432 -8.9229559 -29.918672) to (7.7230432 8.9229559 29.918672) with tilt (-0.036278304 0.26718304 -0.69955946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059367 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031968625 estimated relative force accuracy = 9.6272566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.23229701 -7.0798084 28117.298 28343.263 20531.338 730.34868 -2467.5546 2269.9601 -163.26426 27749.615 27972.626 20262.855 720.79811 -2435.2871 2240.2764 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803712 ave 803712 max 803712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803712 Ave neighs/atom = 531.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7249812 -8.9229559 -29.918672) to (7.7249812 8.9229559 29.918672) with tilt (-0.036278304 0.26718304 -0.69955946) triclinic box = (-7.7249812 -8.925195 -29.918672) to (7.7249812 8.925195 29.918672) with tilt (-0.036278304 0.26718304 -0.69955946) triclinic box = (-7.7249812 -8.925195 -29.92618) to (7.7249812 8.925195 29.92618) with tilt (-0.036278304 0.26718304 -0.69955946) triclinic box = (-7.7249812 -8.925195 -29.92618) to (7.7249812 8.925195 29.92618) with tilt (-0.036287407 0.26718304 -0.69955946) triclinic box = (-7.7249812 -8.925195 -29.92618) to (7.7249812 8.925195 29.92618) with tilt (-0.036287407 0.26725009 -0.69955946) triclinic box = (-7.7249812 -8.925195 -29.92618) to (7.7249812 8.925195 29.92618) with tilt (-0.036287407 0.26725009 -0.69973501) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058051 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003199147 estimated relative force accuracy = 9.6341362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.21682222 -7.0799347 26205.73 26392.784 18766.841 693.91914 -2435.6927 2331.4726 -163.26717 25863.045 26047.653 18521.432 684.84494 -2403.8418 2300.9846 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803292 ave 803292 max 803292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803292 Ave neighs/atom = 531.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7269193 -8.925195 -29.92618) to (7.7269193 8.925195 29.92618) with tilt (-0.036287407 0.26725009 -0.69973501) triclinic box = (-7.7269193 -8.9274342 -29.92618) to (7.7269193 8.9274342 29.92618) with tilt (-0.036287407 0.26725009 -0.69973501) triclinic box = (-7.7269193 -8.9274342 -29.933688) to (7.7269193 8.9274342 29.933688) with tilt (-0.036287407 0.26725009 -0.69973501) triclinic box = (-7.7269193 -8.9274342 -29.933688) to (7.7269193 8.9274342 29.933688) with tilt (-0.036296511 0.26725009 -0.69973501) triclinic box = (-7.7269193 -8.9274342 -29.933688) to (7.7269193 8.9274342 29.933688) with tilt (-0.036296511 0.26731714 -0.69973501) triclinic box = (-7.7269193 -8.9274342 -29.933688) to (7.7269193 8.9274342 29.933688) with tilt (-0.036296511 0.26731714 -0.69991055) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056736 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032014327 estimated relative force accuracy = 9.6410195e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.20134618 -7.0800516 24296.081 24444.308 17004.325 657.54148 -2403.8983 2393.0391 -163.26987 23978.368 24124.656 16781.963 648.94299 -2372.4632 2361.746 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802740 ave 802740 max 802740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802740 Ave neighs/atom = 530.9127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7288573 -8.9274342 -29.933688) to (7.7288573 8.9274342 29.933688) with tilt (-0.036296511 0.26731714 -0.69991055) triclinic box = (-7.7288573 -8.9296733 -29.933688) to (7.7288573 8.9296733 29.933688) with tilt (-0.036296511 0.26731714 -0.69991055) triclinic box = (-7.7288573 -8.9296733 -29.941195) to (7.7288573 8.9296733 29.941195) with tilt (-0.036296511 0.26731714 -0.69991055) triclinic box = (-7.7288573 -8.9296733 -29.941195) to (7.7288573 8.9296733 29.941195) with tilt (-0.036305615 0.26731714 -0.69991055) triclinic box = (-7.7288573 -8.9296733 -29.941195) to (7.7288573 8.9296733 29.941195) with tilt (-0.036305615 0.26738419 -0.69991055) triclinic box = (-7.7288573 -8.9296733 -29.941195) to (7.7288573 8.9296733 29.941195) with tilt (-0.036305615 0.26738419 -0.7000861) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905542 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032037197 estimated relative force accuracy = 9.6479066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.1858683 -7.0801588 22388.603 22497.843 15243.71 621.19393 -2372.1476 2454.469 -163.27234 22095.833 22203.644 15044.372 613.07074 -2341.1276 2422.3725 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802098 ave 802098 max 802098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802098 Ave neighs/atom = 530.4881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7307953 -8.9296733 -29.941195) to (7.7307953 8.9296733 29.941195) with tilt (-0.036305615 0.26738419 -0.7000861) triclinic box = (-7.7307953 -8.9319125 -29.941195) to (7.7307953 8.9319125 29.941195) with tilt (-0.036305615 0.26738419 -0.7000861) triclinic box = (-7.7307953 -8.9319125 -29.948703) to (7.7307953 8.9319125 29.948703) with tilt (-0.036305615 0.26738419 -0.7000861) triclinic box = (-7.7307953 -8.9319125 -29.948703) to (7.7307953 8.9319125 29.948703) with tilt (-0.036314718 0.26738419 -0.7000861) triclinic box = (-7.7307953 -8.9319125 -29.948703) to (7.7307953 8.9319125 29.948703) with tilt (-0.036314718 0.26745123 -0.7000861) triclinic box = (-7.7307953 -8.9319125 -29.948703) to (7.7307953 8.9319125 29.948703) with tilt (-0.036314718 0.26745123 -0.70026165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054105 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032060079 estimated relative force accuracy = 9.6547975e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.17038939 -7.0802562 20483.17 20553.691 13485.138 584.7717 -2340.4939 2515.8723 -163.27459 20215.317 20284.916 13308.796 577.1248 -2309.8879 2482.9729 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801492 ave 801492 max 801492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801492 Ave neighs/atom = 530.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7327334 -8.9319125 -29.948703) to (7.7327334 8.9319125 29.948703) with tilt (-0.036314718 0.26745123 -0.70026165) triclinic box = (-7.7327334 -8.9341516 -29.948703) to (7.7327334 8.9341516 29.948703) with tilt (-0.036314718 0.26745123 -0.70026165) triclinic box = (-7.7327334 -8.9341516 -29.956211) to (7.7327334 8.9341516 29.956211) with tilt (-0.036314718 0.26745123 -0.70026165) triclinic box = (-7.7327334 -8.9341516 -29.956211) to (7.7327334 8.9341516 29.956211) with tilt (-0.036323822 0.26745123 -0.70026165) triclinic box = (-7.7327334 -8.9341516 -29.956211) to (7.7327334 8.9341516 29.956211) with tilt (-0.036323822 0.26751828 -0.70026165) triclinic box = (-7.7327334 -8.9341516 -29.956211) to (7.7327334 8.9341516 29.956211) with tilt (-0.036323822 0.26751828 -0.7004372) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905279 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032082973 estimated relative force accuracy = 9.6616921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.15490837 -7.0803439 18579.816 18611.461 11728.605 548.45991 -2308.8603 2577.1536 -163.27661 18336.853 18368.084 11575.233 541.28785 -2278.668 2543.4528 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800898 ave 800898 max 800898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800898 Ave neighs/atom = 529.69444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7346714 -8.9341516 -29.956211) to (7.7346714 8.9341516 29.956211) with tilt (-0.036323822 0.26751828 -0.7004372) triclinic box = (-7.7346714 -8.9363907 -29.956211) to (7.7346714 8.9363907 29.956211) with tilt (-0.036323822 0.26751828 -0.7004372) triclinic box = (-7.7346714 -8.9363907 -29.963719) to (7.7346714 8.9363907 29.963719) with tilt (-0.036323822 0.26751828 -0.7004372) triclinic box = (-7.7346714 -8.9363907 -29.963719) to (7.7346714 8.9363907 29.963719) with tilt (-0.036332926 0.26751828 -0.7004372) triclinic box = (-7.7346714 -8.9363907 -29.963719) to (7.7346714 8.9363907 29.963719) with tilt (-0.036332926 0.26758533 -0.7004372) triclinic box = (-7.7346714 -8.9363907 -29.963719) to (7.7346714 8.9363907 29.963719) with tilt (-0.036332926 0.26758533 -0.70061275) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051475 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003210588 estimated relative force accuracy = 9.6685905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.13942553 -7.080422 16678.576 16671.316 9974.0675 512.2024 -2277.3489 2638.3107 -163.27841 16460.474 16453.31 9843.6393 505.50446 -2247.5686 2603.8103 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800364 ave 800364 max 800364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800364 Ave neighs/atom = 529.34127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7366094 -8.9363907 -29.963719) to (7.7366094 8.9363907 29.963719) with tilt (-0.036332926 0.26758533 -0.70061275) triclinic box = (-7.7366094 -8.9386299 -29.963719) to (7.7366094 8.9386299 29.963719) with tilt (-0.036332926 0.26758533 -0.70061275) triclinic box = (-7.7366094 -8.9386299 -29.971227) to (7.7366094 8.9386299 29.971227) with tilt (-0.036332926 0.26758533 -0.70061275) triclinic box = (-7.7366094 -8.9386299 -29.971227) to (7.7366094 8.9386299 29.971227) with tilt (-0.03634203 0.26758533 -0.70061275) triclinic box = (-7.7366094 -8.9386299 -29.971227) to (7.7366094 8.9386299 29.971227) with tilt (-0.03634203 0.26765237 -0.70061275) triclinic box = (-7.7366094 -8.9386299 -29.971227) to (7.7366094 8.9386299 29.971227) with tilt (-0.03634203 0.26765237 -0.70078829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050161 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000321288 estimated relative force accuracy = 9.6754927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.12394064 -7.0804908 14779.479 14733.434 8221.3277 475.78338 -2245.8131 2699.4562 -163.28 14586.211 14540.768 8113.8196 469.56168 -2216.4452 2664.1561 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799656 ave 799656 max 799656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799656 Ave neighs/atom = 528.87302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7385474 -8.9386299 -29.971227) to (7.7385474 8.9386299 29.971227) with tilt (-0.03634203 0.26765237 -0.70078829) triclinic box = (-7.7385474 -8.940869 -29.971227) to (7.7385474 8.940869 29.971227) with tilt (-0.03634203 0.26765237 -0.70078829) triclinic box = (-7.7385474 -8.940869 -29.978735) to (7.7385474 8.940869 29.978735) with tilt (-0.03634203 0.26765237 -0.70078829) triclinic box = (-7.7385474 -8.940869 -29.978735) to (7.7385474 8.940869 29.978735) with tilt (-0.036351133 0.26765237 -0.70078829) triclinic box = (-7.7385474 -8.940869 -29.978735) to (7.7385474 8.940869 29.978735) with tilt (-0.036351133 0.26771942 -0.70078829) triclinic box = (-7.7385474 -8.940869 -29.978735) to (7.7385474 8.940869 29.978735) with tilt (-0.036351133 0.26771942 -0.70096384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048846 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032151732 estimated relative force accuracy = 9.6823987e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.10845644 -7.0805502 12882.354 12797.499 6470.5285 439.465 -2214.3042 2760.5368 -163.28137 12713.895 12630.149 6385.9151 433.71823 -2185.3483 2724.438 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799050 ave 799050 max 799050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799050 Ave neighs/atom = 528.47222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7404855 -8.940869 -29.978735) to (7.7404855 8.940869 29.978735) with tilt (-0.036351133 0.26771942 -0.70096384) triclinic box = (-7.7404855 -8.9431081 -29.978735) to (7.7404855 8.9431081 29.978735) with tilt (-0.036351133 0.26771942 -0.70096384) triclinic box = (-7.7404855 -8.9431081 -29.986242) to (7.7404855 8.9431081 29.986242) with tilt (-0.036351133 0.26771942 -0.70096384) triclinic box = (-7.7404855 -8.9431081 -29.986242) to (7.7404855 8.9431081 29.986242) with tilt (-0.036360237 0.26771942 -0.70096384) triclinic box = (-7.7404855 -8.9431081 -29.986242) to (7.7404855 8.9431081 29.986242) with tilt (-0.036360237 0.26778647 -0.70096384) triclinic box = (-7.7404855 -8.9431081 -29.986242) to (7.7404855 8.9431081 29.986242) with tilt (-0.036360237 0.26778647 -0.70113939) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047532 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032174677 estimated relative force accuracy = 9.6893085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.092968229 -7.0806003 10987.21 10863.369 4721.609 403.26623 -2182.7874 2821.6331 -163.28252 10843.533 10721.312 4659.8657 397.99282 -2154.2437 2784.7354 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798564 ave 798564 max 798564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798564 Ave neighs/atom = 528.15079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7424235 -8.9431081 -29.986242) to (7.7424235 8.9431081 29.986242) with tilt (-0.036360237 0.26778647 -0.70113939) triclinic box = (-7.7424235 -8.9453473 -29.986242) to (7.7424235 8.9453473 29.986242) with tilt (-0.036360237 0.26778647 -0.70113939) triclinic box = (-7.7424235 -8.9453473 -29.99375) to (7.7424235 8.9453473 29.99375) with tilt (-0.036360237 0.26778647 -0.70113939) triclinic box = (-7.7424235 -8.9453473 -29.99375) to (7.7424235 8.9453473 29.99375) with tilt (-0.036369341 0.26778647 -0.70113939) triclinic box = (-7.7424235 -8.9453473 -29.99375) to (7.7424235 8.9453473 29.99375) with tilt (-0.036369341 0.26785352 -0.70113939) triclinic box = (-7.7424235 -8.9453473 -29.99375) to (7.7424235 8.9453473 29.99375) with tilt (-0.036369341 0.26785352 -0.70131494) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046218 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032197634 estimated relative force accuracy = 9.696222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.077478554 -7.0806407 9094.1382 8931.3294 2974.6968 367.14169 -2151.2265 2882.6613 -163.28345 8975.2166 8814.5368 2935.7975 362.34068 -2123.0955 2844.9655 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798054 ave 798054 max 798054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798054 Ave neighs/atom = 527.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7443615 -8.9453473 -29.99375) to (7.7443615 8.9453473 29.99375) with tilt (-0.036369341 0.26785352 -0.70131494) triclinic box = (-7.7443615 -8.9475864 -29.99375) to (7.7443615 8.9475864 29.99375) with tilt (-0.036369341 0.26785352 -0.70131494) triclinic box = (-7.7443615 -8.9475864 -30.001258) to (7.7443615 8.9475864 30.001258) with tilt (-0.036369341 0.26785352 -0.70131494) triclinic box = (-7.7443615 -8.9475864 -30.001258) to (7.7443615 8.9475864 30.001258) with tilt (-0.036378444 0.26785352 -0.70131494) triclinic box = (-7.7443615 -8.9475864 -30.001258) to (7.7443615 8.9475864 30.001258) with tilt (-0.036378444 0.26792056 -0.70131494) triclinic box = (-7.7443615 -8.9475864 -30.001258) to (7.7443615 8.9475864 30.001258) with tilt (-0.036378444 0.26792056 -0.70149049) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044904 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032220604 estimated relative force accuracy = 9.7031393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.06198736 -7.0806712 7203.1993 7001.5653 1229.963 331.10794 -2119.7611 2943.6475 -163.28416 7109.005 6910.0077 1213.8791 326.77813 -2092.0415 2905.1542 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797604 ave 797604 max 797604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797604 Ave neighs/atom = 527.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7462996 -8.9475864 -30.001258) to (7.7462996 8.9475864 30.001258) with tilt (-0.036378444 0.26792056 -0.70149049) triclinic box = (-7.7462996 -8.9498255 -30.001258) to (7.7462996 8.9498255 30.001258) with tilt (-0.036378444 0.26792056 -0.70149049) triclinic box = (-7.7462996 -8.9498255 -30.008766) to (7.7462996 8.9498255 30.008766) with tilt (-0.036378444 0.26792056 -0.70149049) triclinic box = (-7.7462996 -8.9498255 -30.008766) to (7.7462996 8.9498255 30.008766) with tilt (-0.036387548 0.26792056 -0.70149049) triclinic box = (-7.7462996 -8.9498255 -30.008766) to (7.7462996 8.9498255 30.008766) with tilt (-0.036387548 0.26798761 -0.70149049) triclinic box = (-7.7462996 -8.9498255 -30.008766) to (7.7462996 8.9498255 30.008766) with tilt (-0.036387548 0.26798761 -0.70166604) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043591 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032243587 estimated relative force accuracy = 9.7100603e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.046494285 -7.0806917 5314.5679 5073.9077 -512.86292 295.21409 -2088.3858 3004.6622 -163.28463 5245.0707 5007.5576 -506.15635 291.35365 -2061.0765 2965.3711 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14621 ave 14621 max 14621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797028 ave 797028 max 797028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797028 Ave neighs/atom = 527.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7482376 -8.9498255 -30.008766) to (7.7482376 8.9498255 30.008766) with tilt (-0.036387548 0.26798761 -0.70166604) triclinic box = (-7.7482376 -8.9520647 -30.008766) to (7.7482376 8.9520647 30.008766) with tilt (-0.036387548 0.26798761 -0.70166604) triclinic box = (-7.7482376 -8.9520647 -30.016274) to (7.7482376 8.9520647 30.016274) with tilt (-0.036387548 0.26798761 -0.70166604) triclinic box = (-7.7482376 -8.9520647 -30.016274) to (7.7482376 8.9520647 30.016274) with tilt (-0.036396652 0.26798761 -0.70166604) triclinic box = (-7.7482376 -8.9520647 -30.016274) to (7.7482376 8.9520647 30.016274) with tilt (-0.036396652 0.26805466 -0.70166604) triclinic box = (-7.7482376 -8.9520647 -30.016274) to (7.7482376 8.9520647 30.016274) with tilt (-0.036396652 0.26805466 -0.70184158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042277 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032266581 estimated relative force accuracy = 9.7169852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.030999674 -7.0807032 3427.8605 3148.0167 -2253.7637 259.24114 -2056.9458 3065.4961 -163.28489 3383.0352 3106.8509 -2224.2919 255.85111 -2030.0476 3025.4094 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796494 ave 796494 max 796494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796494 Ave neighs/atom = 526.78175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7501756 -8.9520647 -30.016274) to (7.7501756 8.9520647 30.016274) with tilt (-0.036396652 0.26805466 -0.70184158) triclinic box = (-7.7501756 -8.9543038 -30.016274) to (7.7501756 8.9543038 30.016274) with tilt (-0.036396652 0.26805466 -0.70184158) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036396652 0.26805466 -0.70184158) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.26805466 -0.70184158) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.26812171 -0.70184158) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.26812171 -0.70201713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040964 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032289589 estimated relative force accuracy = 9.7239138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.01550479 -7.0807047 1543.573 1224.4425 -3992.8363 222.93481 -2025.7077 3126.3393 -163.28493 1523.3881 1208.4308 -3940.6231 220.01955 -1999.2181 3085.457 Loop time of 7.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795966 ave 795966 max 795966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795966 Ave neighs/atom = 526.43254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7521136 -8.9543038 -30.023782) to (7.7521136 8.9543038 30.023782) with tilt (-0.036405756 0.26812171 -0.70201713) triclinic box = (-7.7521136 -8.9565429 -30.023782) to (7.7521136 8.9565429 30.023782) with tilt (-0.036405756 0.26812171 -0.70201713) triclinic box = (-7.7521136 -8.9565429 -30.031289) to (7.7521136 8.9565429 30.031289) with tilt (-0.036405756 0.26812171 -0.70201713) triclinic box = (-7.7521136 -8.9565429 -30.031289) to (7.7521136 8.9565429 30.031289) with tilt (-0.036414859 0.26812171 -0.70201713) triclinic box = (-7.7521136 -8.9565429 -30.031289) to (7.7521136 8.9565429 30.031289) with tilt (-0.036414859 0.26818875 -0.70201713) triclinic box = (-7.7521136 -8.9565429 -30.031289) to (7.7521136 8.9565429 30.031289) with tilt (-0.036414859 0.26818875 -0.70219268) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039651 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032312609 estimated relative force accuracy = 9.7308462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.00043057603 -7.080697 -338.82685 -697.35239 -5729.9252 186.87378 -1994.4677 3187.0725 -163.28475 -334.3961 -688.2333 -5654.9965 184.43008 -1968.3865 3145.396 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795498 ave 795498 max 795498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795498 Ave neighs/atom = 526.12302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7540517 -8.9565429 -30.031289) to (7.7540517 8.9565429 30.031289) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7540517 -8.9587821 -30.031289) to (7.7540517 8.9587821 30.031289) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7540517 -8.9587821 -30.038797) to (7.7540517 8.9587821 30.038797) with tilt (-0.036414859 0.26818875 -0.70219268) triclinic box = (-7.7540517 -8.9587821 -30.038797) to (7.7540517 8.9587821 30.038797) with tilt (-0.036423963 0.26818875 -0.70219268) triclinic box = (-7.7540517 -8.9587821 -30.038797) to (7.7540517 8.9587821 30.038797) with tilt (-0.036423963 0.2682558 -0.70219268) triclinic box = (-7.7540517 -8.9587821 -30.038797) to (7.7540517 8.9587821 30.038797) with tilt (-0.036423963 0.2682558 -0.70236823) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038339 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032335641 estimated relative force accuracy = 9.7377823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.015509786 -7.0806804 -2219.6722 -2617.2235 -7465.3585 150.85888 -1963.2332 3247.6645 -163.28437 -2190.6462 -2582.9988 -7367.736 148.88614 -1937.5606 3205.1956 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795024 ave 795024 max 795024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795024 Ave neighs/atom = 525.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7559897 -8.9587821 -30.038797) to (7.7559897 8.9587821 30.038797) with tilt (-0.036423963 0.2682558 -0.70236823) triclinic box = (-7.7559897 -8.9610212 -30.038797) to (7.7559897 8.9610212 30.038797) with tilt (-0.036423963 0.2682558 -0.70236823) triclinic box = (-7.7559897 -8.9610212 -30.046305) to (7.7559897 8.9610212 30.046305) with tilt (-0.036423963 0.2682558 -0.70236823) triclinic box = (-7.7559897 -8.9610212 -30.046305) to (7.7559897 8.9610212 30.046305) with tilt (-0.036433067 0.2682558 -0.70236823) triclinic box = (-7.7559897 -8.9610212 -30.046305) to (7.7559897 8.9610212 30.046305) with tilt (-0.036433067 0.26832285 -0.70236823) triclinic box = (-7.7559897 -8.9610212 -30.046305) to (7.7559897 8.9610212 30.046305) with tilt (-0.036433067 0.26832285 -0.70254378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037026 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032358686 estimated relative force accuracy = 9.7447223e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.031010411 -7.0806538 -4098.4396 -4534.8473 -9198.7868 115.0099 -1931.9636 3308.3556 -163.28376 -4044.8454 -4475.5463 -9078.4967 113.50595 -1906.6998 3265.0931 Loop time of 7.52e-07 on 1 procs for 0 steps with 1512 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14524 ave 14524 max 14524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794526 ave 794526 max 794526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794526 Ave neighs/atom = 525.48016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7579277 -8.9610212 -30.046305) to (7.7579277 8.9610212 30.046305) with tilt (-0.036433067 0.26832285 -0.70254378) triclinic box = (-7.7579277 -8.9632604 -30.046305) to (7.7579277 8.9632604 30.046305) with tilt (-0.036433067 0.26832285 -0.70254378) triclinic box = (-7.7579277 -8.9632604 -30.053813) to (7.7579277 8.9632604 30.053813) with tilt (-0.036433067 0.26832285 -0.70254378) triclinic box = (-7.7579277 -8.9632604 -30.053813) to (7.7579277 8.9632604 30.053813) with tilt (-0.03644217 0.26832285 -0.70254378) triclinic box = (-7.7579277 -8.9632604 -30.053813) to (7.7579277 8.9632604 30.053813) with tilt (-0.03644217 0.26838989 -0.70254378) triclinic box = (-7.7579277 -8.9632604 -30.053813) to (7.7579277 8.9632604 30.053813) with tilt (-0.03644217 0.26838989 -0.70271932) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035714 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032381744 estimated relative force accuracy = 9.751666e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.04651324 -7.0806181 -5975.3302 -6450.4258 -10930.37 79.150072 -1900.7392 3368.866 -163.28293 -5897.1924 -6366.0753 -10787.436 78.115048 -1875.8837 3324.8122 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794052 ave 794052 max 794052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794052 Ave neighs/atom = 525.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7598658 -8.9632604 -30.053813) to (7.7598658 8.9632604 30.053813) with tilt (-0.03644217 0.26838989 -0.70271932) triclinic box = (-7.7598658 -8.9654995 -30.053813) to (7.7598658 8.9654995 30.053813) with tilt (-0.03644217 0.26838989 -0.70271932) triclinic box = (-7.7598658 -8.9654995 -30.061321) to (7.7598658 8.9654995 30.061321) with tilt (-0.03644217 0.26838989 -0.70271932) triclinic box = (-7.7598658 -8.9654995 -30.061321) to (7.7598658 8.9654995 30.061321) with tilt (-0.036451274 0.26838989 -0.70271932) triclinic box = (-7.7598658 -8.9654995 -30.061321) to (7.7598658 8.9654995 30.061321) with tilt (-0.036451274 0.26845694 -0.70271932) triclinic box = (-7.7598658 -8.9654995 -30.061321) to (7.7598658 8.9654995 30.061321) with tilt (-0.036451274 0.26845694 -0.70289487) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032404814 estimated relative force accuracy = 9.7586135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.062017518 -7.0805726 -7850.1456 -8364.1998 -12660.074 43.256764 -1869.6201 3429.312 -163.28188 -7747.4913 -8254.8234 -12494.521 42.691107 -1845.1716 3384.4678 Loop time of 8.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793560 ave 793560 max 793560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793560 Ave neighs/atom = 524.84127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7618038 -8.9654995 -30.061321) to (7.7618038 8.9654995 30.061321) with tilt (-0.036451274 0.26845694 -0.70289487) triclinic box = (-7.7618038 -8.9677386 -30.061321) to (7.7618038 8.9677386 30.061321) with tilt (-0.036451274 0.26845694 -0.70289487) triclinic box = (-7.7618038 -8.9677386 -30.068828) to (7.7618038 8.9677386 30.068828) with tilt (-0.036451274 0.26845694 -0.70289487) triclinic box = (-7.7618038 -8.9677386 -30.068828) to (7.7618038 8.9677386 30.068828) with tilt (-0.036460378 0.26845694 -0.70289487) triclinic box = (-7.7618038 -8.9677386 -30.068828) to (7.7618038 8.9677386 30.068828) with tilt (-0.036460378 0.26852399 -0.70289487) triclinic box = (-7.7618038 -8.9677386 -30.068828) to (7.7618038 8.9677386 30.068828) with tilt (-0.036460378 0.26852399 -0.70307042) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903309 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032427897 estimated relative force accuracy = 9.7655648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.077523263 -7.0805175 -9722.9961 -10275.657 -14387.724 7.4478708 -1838.5078 3489.7367 -163.28061 -9595.851 -10141.285 -14199.58 7.350477 -1814.4661 3444.1024 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14478 ave 14478 max 14478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793128 ave 793128 max 793128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793128 Ave neighs/atom = 524.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7637418 -8.9677386 -30.068828) to (7.7637418 8.9677386 30.068828) with tilt (-0.036460378 0.26852399 -0.70307042) triclinic box = (-7.7637418 -8.9699778 -30.068828) to (7.7637418 8.9699778 30.068828) with tilt (-0.036460378 0.26852399 -0.70307042) triclinic box = (-7.7637418 -8.9699778 -30.076336) to (7.7637418 8.9699778 30.076336) with tilt (-0.036460378 0.26852399 -0.70307042) triclinic box = (-7.7637418 -8.9699778 -30.076336) to (7.7637418 8.9699778 30.076336) with tilt (-0.036469482 0.26852399 -0.70307042) triclinic box = (-7.7637418 -8.9699778 -30.076336) to (7.7637418 8.9699778 30.076336) with tilt (-0.036469482 0.26859104 -0.70307042) triclinic box = (-7.7637418 -8.9699778 -30.076336) to (7.7637418 8.9699778 30.076336) with tilt (-0.036469482 0.26859104 -0.70324597) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031778 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032450992 estimated relative force accuracy = 9.7725199e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.09303016 -7.0804524 -11593.697 -12185.092 -16113.357 -28.21828 -1807.3777 3550.1704 -163.27911 -11442.09 -12025.751 -15902.647 -27.849277 -1783.7431 3503.7458 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792492 ave 792492 max 792492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792492 Ave neighs/atom = 524.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7656798 -8.9699778 -30.076336) to (7.7656798 8.9699778 30.076336) with tilt (-0.036469482 0.26859104 -0.70324597) triclinic box = (-7.7656798 -8.9722169 -30.076336) to (7.7656798 8.9722169 30.076336) with tilt (-0.036469482 0.26859104 -0.70324597) triclinic box = (-7.7656798 -8.9722169 -30.083844) to (7.7656798 8.9722169 30.083844) with tilt (-0.036469482 0.26859104 -0.70324597) triclinic box = (-7.7656798 -8.9722169 -30.083844) to (7.7656798 8.9722169 30.083844) with tilt (-0.036478585 0.26859104 -0.70324597) triclinic box = (-7.7656798 -8.9722169 -30.083844) to (7.7656798 8.9722169 30.083844) with tilt (-0.036478585 0.26865808 -0.70324597) triclinic box = (-7.7656798 -8.9722169 -30.083844) to (7.7656798 8.9722169 30.083844) with tilt (-0.036478585 0.26865808 -0.70342152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030467 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000324741 estimated relative force accuracy = 9.7794787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.10853864 -7.0803785 -13462.468 -14092.65 -17837.165 -63.961738 -1776.3643 3610.4931 -163.27741 -13286.423 -13908.364 -17603.913 -63.125327 -1753.1352 3563.2796 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791940 ave 791940 max 791940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791940 Ave neighs/atom = 523.76984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7676179 -8.9722169 -30.083844) to (7.7676179 8.9722169 30.083844) with tilt (-0.036478585 0.26865808 -0.70342152) triclinic box = (-7.7676179 -8.974456 -30.083844) to (7.7676179 8.974456 30.083844) with tilt (-0.036478585 0.26865808 -0.70342152) triclinic box = (-7.7676179 -8.974456 -30.091352) to (7.7676179 8.974456 30.091352) with tilt (-0.036478585 0.26865808 -0.70342152) triclinic box = (-7.7676179 -8.974456 -30.091352) to (7.7676179 8.974456 30.091352) with tilt (-0.036487689 0.26865808 -0.70342152) triclinic box = (-7.7676179 -8.974456 -30.091352) to (7.7676179 8.974456 30.091352) with tilt (-0.036487689 0.26872513 -0.70342152) triclinic box = (-7.7676179 -8.974456 -30.091352) to (7.7676179 8.974456 30.091352) with tilt (-0.036487689 0.26872513 -0.70359707) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029155 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003249722 estimated relative force accuracy = 9.7864413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.12404924 -7.080295 -15329.278 -15998.254 -19559.056 -99.691853 -1745.394 3670.802 -163.27548 -15128.821 -15789.049 -19303.288 -98.388209 -1722.57 3622.7999 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791334 ave 791334 max 791334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791334 Ave neighs/atom = 523.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7695559 -8.974456 -30.091352) to (7.7695559 8.974456 30.091352) with tilt (-0.036487689 0.26872513 -0.70359707) triclinic box = (-7.7695559 -8.9766952 -30.091352) to (7.7695559 8.9766952 30.091352) with tilt (-0.036487689 0.26872513 -0.70359707) triclinic box = (-7.7695559 -8.9766952 -30.09886) to (7.7695559 8.9766952 30.09886) with tilt (-0.036487689 0.26872513 -0.70359707) triclinic box = (-7.7695559 -8.9766952 -30.09886) to (7.7695559 8.9766952 30.09886) with tilt (-0.036496793 0.26872513 -0.70359707) triclinic box = (-7.7695559 -8.9766952 -30.09886) to (7.7695559 8.9766952 30.09886) with tilt (-0.036496793 0.26879218 -0.70359707) triclinic box = (-7.7695559 -8.9766952 -30.09886) to (7.7695559 8.9766952 30.09886) with tilt (-0.036496793 0.26879218 -0.70377261) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027844 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032520353 estimated relative force accuracy = 9.7934077e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.13955871 -7.0802015 -17193.912 -17901.54 -21279.006 -135.2347 -1714.3287 3731.0364 -163.27333 -16969.072 -17667.446 -21000.746 -133.46628 -1691.9109 3682.2466 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790818 ave 790818 max 790818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790818 Ave neighs/atom = 523.02778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7714939 -8.9766952 -30.09886) to (7.7714939 8.9766952 30.09886) with tilt (-0.036496793 0.26879218 -0.70377261) triclinic box = (-7.7714939 -8.9789343 -30.09886) to (7.7714939 8.9789343 30.09886) with tilt (-0.036496793 0.26879218 -0.70377261) triclinic box = (-7.7714939 -8.9789343 -30.106368) to (7.7714939 8.9789343 30.106368) with tilt (-0.036496793 0.26879218 -0.70377261) triclinic box = (-7.7714939 -8.9789343 -30.106368) to (7.7714939 8.9789343 30.106368) with tilt (-0.036505896 0.26879218 -0.70377261) triclinic box = (-7.7714939 -8.9789343 -30.106368) to (7.7714939 8.9789343 30.106368) with tilt (-0.036505896 0.26885922 -0.70377261) triclinic box = (-7.7714939 -8.9789343 -30.106368) to (7.7714939 8.9789343 30.106368) with tilt (-0.036505896 0.26885922 -0.70394816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026533 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032543498 estimated relative force accuracy = 9.8003779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.15507247 -7.0800989 -19056.694 -19803.2 -22997.209 -170.89145 -1683.3394 3791.2112 -163.27096 -18807.495 -19544.239 -22696.48 -168.65675 -1661.3268 3741.6345 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 atoms 428.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.01e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790290 ave 790290 max 790290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790290 Ave neighs/atom = 522.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.773432 -8.9789343 -30.106368) to (7.773432 8.9789343 30.106368) with tilt (-0.036505896 0.26885922 -0.70394816) triclinic box = (-7.773432 -8.9811734 -30.106368) to (7.773432 8.9811734 30.106368) with tilt (-0.036505896 0.26885922 -0.70394816) triclinic box = (-7.773432 -8.9811734 -30.113875) to (7.773432 8.9811734 30.113875) with tilt (-0.036505896 0.26885922 -0.70394816) triclinic box = (-7.773432 -8.9811734 -30.113875) to (7.773432 8.9811734 30.113875) with tilt (-0.036515 0.26885922 -0.70394816) triclinic box = (-7.773432 -8.9811734 -30.113875) to (7.773432 8.9811734 30.113875) with tilt (-0.036515 0.26892627 -0.70394816) triclinic box = (-7.773432 -8.9811734 -30.113875) to (7.773432 8.9811734 30.113875) with tilt (-0.036515 0.26892627 -0.70412371) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025223 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032566656 estimated relative force accuracy = 9.8073518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.1705877 -7.0799867 -20917.426 -21702.766 -24713.567 -206.5276 -1652.448 3851.3063 -163.26837 -20643.895 -21418.965 -24390.394 -203.8269 -1630.8394 3800.9438 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789756 ave 789756 max 789756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789756 Ave neighs/atom = 522.3254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77537 -8.9811734 -30.113875) to (7.77537 8.9811734 30.113875) with tilt (-0.036515 0.26892627 -0.70412371) triclinic box = (-7.77537 -8.9834126 -30.113875) to (7.77537 8.9834126 30.113875) with tilt (-0.036515 0.26892627 -0.70412371) triclinic box = (-7.77537 -8.9834126 -30.121383) to (7.77537 8.9834126 30.121383) with tilt (-0.036515 0.26892627 -0.70412371) triclinic box = (-7.77537 -8.9834126 -30.121383) to (7.77537 8.9834126 30.121383) with tilt (-0.036524104 0.26892627 -0.70412371) triclinic box = (-7.77537 -8.9834126 -30.121383) to (7.77537 8.9834126 30.121383) with tilt (-0.036524104 0.26899332 -0.70412371) triclinic box = (-7.77537 -8.9834126 -30.121383) to (7.77537 8.9834126 30.121383) with tilt (-0.036524104 0.26899332 -0.70429926) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023912 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032589827 estimated relative force accuracy = 9.8143295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.18610333 -7.079865 -22776.244 -23600.355 -26427.931 -242.07591 -1621.5497 3911.3748 -163.26557 -22478.405 -23291.739 -26082.34 -238.91035 -1600.3452 3860.2268 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789018 ave 789018 max 789018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789018 Ave neighs/atom = 521.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.777308 -8.9834126 -30.121383) to (7.777308 8.9834126 30.121383) with tilt (-0.036524104 0.26899332 -0.70429926) triclinic box = (-7.777308 -8.9856517 -30.121383) to (7.777308 8.9856517 30.121383) with tilt (-0.036524104 0.26899332 -0.70429926) triclinic box = (-7.777308 -8.9856517 -30.128891) to (7.777308 8.9856517 30.128891) with tilt (-0.036524104 0.26899332 -0.70429926) triclinic box = (-7.777308 -8.9856517 -30.128891) to (7.777308 8.9856517 30.128891) with tilt (-0.036533208 0.26899332 -0.70429926) triclinic box = (-7.777308 -8.9856517 -30.128891) to (7.777308 8.9856517 30.128891) with tilt (-0.036533208 0.26906037 -0.70429926) triclinic box = (-7.777308 -8.9856517 -30.128891) to (7.777308 8.9856517 30.128891) with tilt (-0.036533208 0.26906037 -0.70447481) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022602 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003261301 estimated relative force accuracy = 9.821311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.20162161 -7.0797339 -24633.081 -25496.072 -28140.464 -277.74563 -1590.7381 3971.2816 -163.26254 -24310.961 -25162.667 -27772.479 -274.11362 -1569.9364 3919.3502 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788514 ave 788514 max 788514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788514 Ave neighs/atom = 521.50397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.779246 -8.9856517 -30.128891) to (7.779246 8.9856517 30.128891) with tilt (-0.036533208 0.26906037 -0.70447481) triclinic box = (-7.779246 -8.9878908 -30.128891) to (7.779246 8.9878908 30.128891) with tilt (-0.036533208 0.26906037 -0.70447481) triclinic box = (-7.779246 -8.9878908 -30.136399) to (7.779246 8.9878908 30.136399) with tilt (-0.036533208 0.26906037 -0.70447481) triclinic box = (-7.779246 -8.9878908 -30.136399) to (7.779246 8.9878908 30.136399) with tilt (-0.036542311 0.26906037 -0.70447481) triclinic box = (-7.779246 -8.9878908 -30.136399) to (7.779246 8.9878908 30.136399) with tilt (-0.036542311 0.26912741 -0.70447481) triclinic box = (-7.779246 -8.9878908 -30.136399) to (7.779246 8.9878908 30.136399) with tilt (-0.036542311 0.26912741 -0.70465035) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021292 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032636205 estimated relative force accuracy = 9.8282963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.21714176 -7.0795932 -26487.925 -27389.825 -29851.065 -313.35731 -1559.9703 4031.132 -163.2593 -26141.55 -27031.656 -29460.711 -309.25962 -1539.571 3978.4179 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787806 ave 787806 max 787806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787806 Ave neighs/atom = 521.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7811841 -8.9878908 -30.136399) to (7.7811841 8.9878908 30.136399) with tilt (-0.036542311 0.26912741 -0.70465035) triclinic box = (-7.7811841 -8.99013 -30.136399) to (7.7811841 8.99013 30.136399) with tilt (-0.036542311 0.26912741 -0.70465035) triclinic box = (-7.7811841 -8.99013 -30.143907) to (7.7811841 8.99013 30.143907) with tilt (-0.036542311 0.26912741 -0.70465035) triclinic box = (-7.7811841 -8.99013 -30.143907) to (7.7811841 8.99013 30.143907) with tilt (-0.036551415 0.26912741 -0.70465035) triclinic box = (-7.7811841 -8.99013 -30.143907) to (7.7811841 8.99013 30.143907) with tilt (-0.036551415 0.26919446 -0.70465035) triclinic box = (-7.7811841 -8.99013 -30.143907) to (7.7811841 8.99013 30.143907) with tilt (-0.036551415 0.26919446 -0.7048259) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019982 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032659414 estimated relative force accuracy = 9.8352854e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.23266266 -7.079443 -28340.785 -29281.546 -31559.671 -348.9236 -1529.2014 4090.9737 -163.25584 -27970.18 -28898.639 -31146.974 -344.36082 -1509.2045 4037.4771 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787302 ave 787302 max 787302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787302 Ave neighs/atom = 520.70238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7831221 -8.99013 -30.143907) to (7.7831221 8.99013 30.143907) with tilt (-0.036551415 0.26919446 -0.7048259) triclinic box = (-7.7831221 -8.9923691 -30.143907) to (7.7831221 8.9923691 30.143907) with tilt (-0.036551415 0.26919446 -0.7048259) triclinic box = (-7.7831221 -8.9923691 -30.151415) to (7.7831221 8.9923691 30.151415) with tilt (-0.036551415 0.26919446 -0.7048259) triclinic box = (-7.7831221 -8.9923691 -30.151415) to (7.7831221 8.9923691 30.151415) with tilt (-0.036560519 0.26919446 -0.7048259) triclinic box = (-7.7831221 -8.9923691 -30.151415) to (7.7831221 8.9923691 30.151415) with tilt (-0.036560519 0.26926151 -0.7048259) triclinic box = (-7.7831221 -8.9923691 -30.151415) to (7.7831221 8.9923691 30.151415) with tilt (-0.036560519 0.26926151 -0.70500145) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018673 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032682634 estimated relative force accuracy = 9.8422782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.24818586 -7.0792831 -30191.53 -31171.101 -33266.63 -384.46363 -1498.4417 4150.7217 -163.25215 -29796.724 -30763.484 -32831.611 -379.4361 -1478.847 4096.4438 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786816 ave 786816 max 786816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786816 Ave neighs/atom = 520.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7850601 -8.9923691 -30.151415) to (7.7850601 8.9923691 30.151415) with tilt (-0.036560519 0.26926151 -0.70500145) triclinic box = (-7.7850601 -8.9946083 -30.151415) to (7.7850601 8.9946083 30.151415) with tilt (-0.036560519 0.26926151 -0.70500145) triclinic box = (-7.7850601 -8.9946083 -30.158922) to (7.7850601 8.9946083 30.158922) with tilt (-0.036560519 0.26926151 -0.70500145) triclinic box = (-7.7850601 -8.9946083 -30.158922) to (7.7850601 8.9946083 30.158922) with tilt (-0.036569622 0.26926151 -0.70500145) triclinic box = (-7.7850601 -8.9946083 -30.158922) to (7.7850601 8.9946083 30.158922) with tilt (-0.036569622 0.26932855 -0.70500145) triclinic box = (-7.7850601 -8.9946083 -30.158922) to (7.7850601 8.9946083 30.158922) with tilt (-0.036569622 0.26932855 -0.705177) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017363 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032705868 estimated relative force accuracy = 9.8492749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.26371018 -7.0791134 -32040.166 -33058.609 -34971.712 -419.90499 -1467.6849 4210.3742 -163.24823 -31621.186 -32626.31 -34514.397 -414.41401 -1448.4923 4155.3162 Loop time of 8.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786270 ave 786270 max 786270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786270 Ave neighs/atom = 520.01984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7869982 -8.9946083 -30.158922) to (7.7869982 8.9946083 30.158922) with tilt (-0.036569622 0.26932855 -0.705177) triclinic box = (-7.7869982 -8.9968474 -30.158922) to (7.7869982 8.9968474 30.158922) with tilt (-0.036569622 0.26932855 -0.705177) triclinic box = (-7.7869982 -8.9968474 -30.16643) to (7.7869982 8.9968474 30.16643) with tilt (-0.036569622 0.26932855 -0.705177) triclinic box = (-7.7869982 -8.9968474 -30.16643) to (7.7869982 8.9968474 30.16643) with tilt (-0.036578726 0.26932855 -0.705177) triclinic box = (-7.7869982 -8.9968474 -30.16643) to (7.7869982 8.9968474 30.16643) with tilt (-0.036578726 0.2693956 -0.705177) triclinic box = (-7.7869982 -8.9968474 -30.16643) to (7.7869982 8.9968474 30.16643) with tilt (-0.036578726 0.2693956 -0.70535255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016054 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032729113 estimated relative force accuracy = 9.8562753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.27923582 -7.0789342 -33886.874 -34944.185 -36674.941 -455.2643 -1437.0705 4270.0045 -163.2441 -33443.744 -34487.23 -36195.353 -449.31093 -1418.2783 4214.1667 Loop time of 8.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785670 ave 785670 max 785670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785670 Ave neighs/atom = 519.62302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7889362 -8.9968474 -30.16643) to (7.7889362 8.9968474 30.16643) with tilt (-0.036578726 0.2693956 -0.70535255) triclinic box = (-7.7889362 -8.9990865 -30.16643) to (7.7889362 8.9990865 30.16643) with tilt (-0.036578726 0.2693956 -0.70535255) triclinic box = (-7.7889362 -8.9990865 -30.173938) to (7.7889362 8.9990865 30.173938) with tilt (-0.036578726 0.2693956 -0.70535255) triclinic box = (-7.7889362 -8.9990865 -30.173938) to (7.7889362 8.9990865 30.173938) with tilt (-0.03658783 0.2693956 -0.70535255) triclinic box = (-7.7889362 -8.9990865 -30.173938) to (7.7889362 8.9990865 30.173938) with tilt (-0.03658783 0.26946265 -0.70535255) triclinic box = (-7.7889362 -8.9990865 -30.173938) to (7.7889362 8.9990865 30.173938) with tilt (-0.03658783 0.26946265 -0.7055281) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014745 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032752372 estimated relative force accuracy = 9.8632795e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.29476424 -7.0787455 -35731.798 -36828.023 -38376.342 -490.67451 -1406.4714 4329.5428 -163.23975 -35264.543 -36346.433 -37874.505 -484.25809 -1388.0793 4272.9265 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784986 ave 784986 max 784986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784986 Ave neighs/atom = 519.17063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7908742 -8.9990865 -30.173938) to (7.7908742 8.9990865 30.173938) with tilt (-0.03658783 0.26946265 -0.7055281) triclinic box = (-7.7908742 -9.0013257 -30.173938) to (7.7908742 9.0013257 30.173938) with tilt (-0.03658783 0.26946265 -0.7055281) triclinic box = (-7.7908742 -9.0013257 -30.181446) to (7.7908742 9.0013257 30.181446) with tilt (-0.03658783 0.26946265 -0.7055281) triclinic box = (-7.7908742 -9.0013257 -30.181446) to (7.7908742 9.0013257 30.181446) with tilt (-0.036596934 0.26946265 -0.7055281) triclinic box = (-7.7908742 -9.0013257 -30.181446) to (7.7908742 9.0013257 30.181446) with tilt (-0.036596934 0.2695297 -0.7055281) triclinic box = (-7.7908742 -9.0013257 -30.181446) to (7.7908742 9.0013257 30.181446) with tilt (-0.036596934 0.2695297 -0.70570364) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013436 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032775643 estimated relative force accuracy = 9.8702874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20683 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0.31029284 -7.0785473 -37574.684 -38709.691 -40075.795 -526.09693 -1375.844 4388.9773 -163.23518 -37083.33 -38203.495 -39551.734 -519.2173 -1357.8524 4331.5838 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784104 ave 784104 max 784104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784104 Ave neighs/atom = 518.5873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 402.93470196808692663 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7501756 -9.0013257 -30.181446) to (7.7501756 9.0013257 30.181446) with tilt (-0.036596934 0.2695297 -0.70570364) triclinic box = (-7.7501756 -8.9543038 -30.181446) to (7.7501756 8.9543038 30.181446) with tilt (-0.036596934 0.2695297 -0.70570364) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036596934 0.2695297 -0.70570364) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.2695297 -0.70570364) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.26812171 -0.70570364) triclinic box = (-7.7501756 -8.9543038 -30.023782) to (7.7501756 8.9543038 30.023782) with tilt (-0.036405756 0.26812171 -0.70201713) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040964 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032289589 estimated relative force accuracy = 9.7239138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 20683 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20683 0 -7.0807047 1543.573 1224.4425 -3992.8363 222.93481 -2025.7077 3126.3393 -163.28493 1523.3881 1208.4308 -3940.6231 220.01955 -1999.2181 3085.457 20723 0 -7.0807358 132.70308 145.40955 103.26155 1.7093691 -287.13041 174.3995 -163.28565 130.96775 143.50806 101.91123 1.6870161 -283.37568 172.11893 Loop time of 1.86647 on 1 procs for 40 steps with 1512 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 = -163.284930958322 -163.285648711319 -163.285648711319 Force two-norm initial, final = 1099.4144 57.264009 Force max component initial, final = 957.94512 34.353705 Final line search alpha, max atom move = 5.6853402e-09 1.953125e-07 Iterations, force evaluations = 40 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94779 | 0.94779 | 0.94779 | 0.0 | 50.78 Bond | 0.062208 | 0.062208 | 0.062208 | 0.0 | 3.33 Kspace | 0.31511 | 0.31511 | 0.31511 | 0.0 | 16.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028057 | 0.0028057 | 0.0028057 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00037246 | 0.00037246 | 0.00037246 | 0.0 | 0.02 Other | | 0.5382 | | | 28.83 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14564 ave 14564 max 14564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795966 ave 795966 max 795966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795966 Ave neighs/atom = 526.43254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040751 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032299499 estimated relative force accuracy = 9.726898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 20723 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20723 0.060781184 -7.0807358 132.68032 143.26947 103.2517 1.7315186 -287.13981 174.3252 -163.28565 130.9453 141.39597 101.90151 1.708876 -283.38496 172.04559 20899 0.00042898532 -7.0807686 -288.09548 -598.97298 -4938.1069 168.37613 -1753.1758 2952.7409 -163.2864 -284.32814 -591.14037 -4873.5326 166.17432 -1730.25 2914.1287 Loop time of 3.89601 on 1 procs for 176 steps with 1512 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 = -163.28564870642 -163.286404620797 -163.286404987066 Force two-norm initial, final = 34.754549 0.22979162 Force max component initial, final = 1.4016474 0.0098926366 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 176 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7956 | 2.7956 | 2.7956 | 0.0 | 71.76 Bond | 0.16425 | 0.16425 | 0.16425 | 0.0 | 4.22 Kspace | 0.92219 | 0.92219 | 0.92219 | 0.0 | 23.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083501 | 0.0083501 | 0.0083501 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005585 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796182 ave 796182 max 796182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796182 Ave neighs/atom = 526.5754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-7.7135866 -8.9568893 -29.998954) to (7.7135866 8.9568893 29.998954) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7135866 -8.9121048 -29.998954) to (7.7135866 8.9121048 29.998954) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7135866 -8.9121048 -29.848959) to (7.7135866 8.9121048 29.848959) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7135866 -8.9121048 -29.848959) to (7.7135866 8.9121048 29.848959) with tilt (-0.036613122 0.2295121 -0.64005232) triclinic box = (-7.7135866 -8.9121048 -29.848959) to (7.7135866 8.9121048 29.848959) with tilt (-0.036613122 0.22836454 -0.64005232) triclinic box = (-7.7135866 -8.9121048 -29.848959) to (7.7135866 8.9121048 29.848959) with tilt (-0.036613122 0.22836454 -0.63685206) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067046 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031841732 estimated relative force accuracy = 9.589043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.30969071 -7.0790726 37807.751 38284.573 30225.448 889.89639 -2376.858 1719.6999 -163.24729 37313.349 37783.936 29830.198 878.25946 -2345.7765 1697.2118 Loop time of 9.32e-07 on 1 procs for 0 steps with 1512 atoms 321.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807876 ave 807876 max 807876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807876 Ave neighs/atom = 534.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7155247 -8.9121048 -29.848959) to (7.7155247 8.9121048 29.848959) with tilt (-0.036613122 0.22836454 -0.63685206) triclinic box = (-7.7155247 -8.914344 -29.848959) to (7.7155247 8.914344 29.848959) with tilt (-0.036613122 0.22836454 -0.63685206) triclinic box = (-7.7155247 -8.914344 -29.856459) to (7.7155247 8.914344 29.856459) with tilt (-0.036613122 0.22836454 -0.63685206) triclinic box = (-7.7155247 -8.914344 -29.856459) to (7.7155247 8.914344 29.856459) with tilt (-0.036622321 0.22836454 -0.63685206) triclinic box = (-7.7155247 -8.914344 -29.856459) to (7.7155247 8.914344 29.856459) with tilt (-0.036622321 0.22842192 -0.63685206) triclinic box = (-7.7155247 -8.914344 -29.856459) to (7.7155247 8.914344 29.856459) with tilt (-0.036622321 0.22842192 -0.63701207) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065729 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031864501 estimated relative force accuracy = 9.5958999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.2942225 -7.0792482 35883.053 36320.561 28448.475 853.62669 -2345.2901 1781.9216 -163.25134 35413.82 35845.607 28076.462 842.46404 -2314.6213 1758.6199 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807102 ave 807102 max 807102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807102 Ave neighs/atom = 533.79762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7174628 -8.914344 -29.856459) to (7.7174628 8.914344 29.856459) with tilt (-0.036622321 0.22842192 -0.63701207) triclinic box = (-7.7174628 -8.9165833 -29.856459) to (7.7174628 8.9165833 29.856459) with tilt (-0.036622321 0.22842192 -0.63701207) triclinic box = (-7.7174628 -8.9165833 -29.863959) to (7.7174628 8.9165833 29.863959) with tilt (-0.036622321 0.22842192 -0.63701207) triclinic box = (-7.7174628 -8.9165833 -29.863959) to (7.7174628 8.9165833 29.863959) with tilt (-0.036631521 0.22842192 -0.63701207) triclinic box = (-7.7174628 -8.9165833 -29.863959) to (7.7174628 8.9165833 29.863959) with tilt (-0.036631521 0.2284793 -0.63701207) triclinic box = (-7.7174628 -8.9165833 -29.863959) to (7.7174628 8.9165833 29.863959) with tilt (-0.036631521 0.2284793 -0.63717209) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064413 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031887283 estimated relative force accuracy = 9.6027606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.27875175 -7.0794145 33960.417 34358.696 26673.519 817.2861 -2313.761 1844.0642 -163.25518 33516.326 33909.397 26324.717 806.59867 -2283.5045 1819.9499 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806436 ave 806436 max 806436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806436 Ave neighs/atom = 533.35714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7194009 -8.9165833 -29.863959) to (7.7194009 8.9165833 29.863959) with tilt (-0.036631521 0.2284793 -0.63717209) triclinic box = (-7.7194009 -8.9188225 -29.863959) to (7.7194009 8.9188225 29.863959) with tilt (-0.036631521 0.2284793 -0.63717209) triclinic box = (-7.7194009 -8.9188225 -29.871458) to (7.7194009 8.9188225 29.871458) with tilt (-0.036631521 0.2284793 -0.63717209) triclinic box = (-7.7194009 -8.9188225 -29.871458) to (7.7194009 8.9188225 29.871458) with tilt (-0.03664072 0.2284793 -0.63717209) triclinic box = (-7.7194009 -8.9188225 -29.871458) to (7.7194009 8.9188225 29.871458) with tilt (-0.03664072 0.22853667 -0.63717209) triclinic box = (-7.7194009 -8.9188225 -29.871458) to (7.7194009 8.9188225 29.871458) with tilt (-0.03664072 0.22853667 -0.6373321) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063096 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031910078 estimated relative force accuracy = 9.6096251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.26328147 -7.0795708 32040.077 32398.983 24900.646 781.02113 -2282.3403 1906.1977 -163.25878 31621.098 31975.31 24575.027 770.80792 -2252.4947 1881.2709 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805758 ave 805758 max 805758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805758 Ave neighs/atom = 532.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.721339 -8.9188225 -29.871458) to (7.721339 8.9188225 29.871458) with tilt (-0.03664072 0.22853667 -0.6373321) triclinic box = (-7.721339 -8.9210617 -29.871458) to (7.721339 8.9210617 29.871458) with tilt (-0.03664072 0.22853667 -0.6373321) triclinic box = (-7.721339 -8.9210617 -29.878958) to (7.721339 8.9210617 29.878958) with tilt (-0.03664072 0.22853667 -0.6373321) triclinic box = (-7.721339 -8.9210617 -29.878958) to (7.721339 8.9210617 29.878958) with tilt (-0.036649919 0.22853667 -0.6373321) triclinic box = (-7.721339 -8.9210617 -29.878958) to (7.721339 8.9210617 29.878958) with tilt (-0.036649919 0.22859405 -0.6373321) triclinic box = (-7.721339 -8.9210617 -29.878958) to (7.721339 8.9210617 29.878958) with tilt (-0.036649919 0.22859405 -0.63749211) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906178 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031932885 estimated relative force accuracy = 9.6164933e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.24780857 -7.0797178 30121.636 30441.297 23129.716 744.80672 -2250.9042 1968.1714 -163.26217 29727.743 30043.225 22827.255 735.06708 -2221.4697 1942.4342 Loop time of 8.32e-07 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805056 ave 805056 max 805056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805056 Ave neighs/atom = 532.44444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7232771 -8.9210617 -29.878958) to (7.7232771 8.9210617 29.878958) with tilt (-0.036649919 0.22859405 -0.63749211) triclinic box = (-7.7232771 -8.9233009 -29.878958) to (7.7232771 8.9233009 29.878958) with tilt (-0.036649919 0.22859405 -0.63749211) triclinic box = (-7.7232771 -8.9233009 -29.886458) to (7.7232771 8.9233009 29.886458) with tilt (-0.036649919 0.22859405 -0.63749211) triclinic box = (-7.7232771 -8.9233009 -29.886458) to (7.7232771 8.9233009 29.886458) with tilt (-0.036659119 0.22859405 -0.63749211) triclinic box = (-7.7232771 -8.9233009 -29.886458) to (7.7232771 8.9233009 29.886458) with tilt (-0.036659119 0.22865143 -0.63749211) triclinic box = (-7.7232771 -8.9233009 -29.886458) to (7.7232771 8.9233009 29.886458) with tilt (-0.036659119 0.22865143 -0.63765213) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060464 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031955704 estimated relative force accuracy = 9.6233653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.23233282 -7.0798549 28205.472 28485.693 21360.922 708.60063 -2219.5523 2030.0982 -163.26533 27836.637 28113.193 21081.591 699.33445 -2190.5278 2003.5511 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804378 ave 804378 max 804378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804378 Ave neighs/atom = 531.99603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7252152 -8.9233009 -29.886458) to (7.7252152 8.9233009 29.886458) with tilt (-0.036659119 0.22865143 -0.63765213) triclinic box = (-7.7252152 -8.9255402 -29.886458) to (7.7252152 8.9255402 29.886458) with tilt (-0.036659119 0.22865143 -0.63765213) triclinic box = (-7.7252152 -8.9255402 -29.893958) to (7.7252152 8.9255402 29.893958) with tilt (-0.036659119 0.22865143 -0.63765213) triclinic box = (-7.7252152 -8.9255402 -29.893958) to (7.7252152 8.9255402 29.893958) with tilt (-0.036668318 0.22865143 -0.63765213) triclinic box = (-7.7252152 -8.9255402 -29.893958) to (7.7252152 8.9255402 29.893958) with tilt (-0.036668318 0.22870881 -0.63765213) triclinic box = (-7.7252152 -8.9255402 -29.893958) to (7.7252152 8.9255402 29.893958) with tilt (-0.036668318 0.22870881 -0.63781214) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059149 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031978536 estimated relative force accuracy = 9.6302411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.21685536 -7.0799827 26291.481 26532.19 19594.065 672.28013 -2188.0962 2092.0134 -163.26828 25947.674 26185.236 19337.838 663.4889 -2159.483 2064.6567 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14780 ave 14780 max 14780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803808 ave 803808 max 803808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803808 Ave neighs/atom = 531.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7271532 -8.9255402 -29.893958) to (7.7271532 8.9255402 29.893958) with tilt (-0.036668318 0.22870881 -0.63781214) triclinic box = (-7.7271532 -8.9277794 -29.893958) to (7.7271532 8.9277794 29.893958) with tilt (-0.036668318 0.22870881 -0.63781214) triclinic box = (-7.7271532 -8.9277794 -29.901457) to (7.7271532 8.9277794 29.901457) with tilt (-0.036668318 0.22870881 -0.63781214) triclinic box = (-7.7271532 -8.9277794 -29.901457) to (7.7271532 8.9277794 29.901457) with tilt (-0.036677517 0.22870881 -0.63781214) triclinic box = (-7.7271532 -8.9277794 -29.901457) to (7.7271532 8.9277794 29.901457) with tilt (-0.036677517 0.22876619 -0.63781214) triclinic box = (-7.7271532 -8.9277794 -29.901457) to (7.7271532 8.9277794 29.901457) with tilt (-0.036677517 0.22876619 -0.63797215) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057833 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003200138 estimated relative force accuracy = 9.6371207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.20137724 -7.0801015 24379.292 24580.641 17828.988 636.132 -2156.743 2153.8911 -163.27102 24060.491 24259.207 17595.843 627.81347 -2128.5398 2125.7252 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14775 ave 14775 max 14775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803292 ave 803292 max 803292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803292 Ave neighs/atom = 531.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7290913 -8.9277794 -29.901457) to (7.7290913 8.9277794 29.901457) with tilt (-0.036677517 0.22876619 -0.63797215) triclinic box = (-7.7290913 -8.9300186 -29.901457) to (7.7290913 8.9300186 29.901457) with tilt (-0.036677517 0.22876619 -0.63797215) triclinic box = (-7.7290913 -8.9300186 -29.908957) to (7.7290913 8.9300186 29.908957) with tilt (-0.036677517 0.22876619 -0.63797215) triclinic box = (-7.7290913 -8.9300186 -29.908957) to (7.7290913 8.9300186 29.908957) with tilt (-0.036686716 0.22876619 -0.63797215) triclinic box = (-7.7290913 -8.9300186 -29.908957) to (7.7290913 8.9300186 29.908957) with tilt (-0.036686716 0.22882356 -0.63797215) triclinic box = (-7.7290913 -8.9300186 -29.908957) to (7.7290913 8.9300186 29.908957) with tilt (-0.036686716 0.22882356 -0.63813216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056518 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032024237 estimated relative force accuracy = 9.644004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.18589708 -7.0802102 22469.225 22631.179 16065.89 600.01806 -2125.4396 2215.7386 -163.27353 22175.401 22335.237 15855.801 592.17178 -2097.6458 2186.764 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802590 ave 802590 max 802590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802590 Ave neighs/atom = 530.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7310294 -8.9300186 -29.908957) to (7.7310294 8.9300186 29.908957) with tilt (-0.036686716 0.22882356 -0.63813216) triclinic box = (-7.7310294 -8.9322578 -29.908957) to (7.7310294 8.9322578 29.908957) with tilt (-0.036686716 0.22882356 -0.63813216) triclinic box = (-7.7310294 -8.9322578 -29.916457) to (7.7310294 8.9322578 29.916457) with tilt (-0.036686716 0.22882356 -0.63813216) triclinic box = (-7.7310294 -8.9322578 -29.916457) to (7.7310294 8.9322578 29.916457) with tilt (-0.036695916 0.22882356 -0.63813216) triclinic box = (-7.7310294 -8.9322578 -29.916457) to (7.7310294 8.9322578 29.916457) with tilt (-0.036695916 0.22888094 -0.63813216) triclinic box = (-7.7310294 -8.9322578 -29.916457) to (7.7310294 8.9322578 29.916457) with tilt (-0.036695916 0.22888094 -0.63829218) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055203 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032047107 estimated relative force accuracy = 9.6508911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.17041477 -7.0803095 20561.363 20684.137 14304.759 563.78788 -2094.2292 2277.4896 -163.27582 20292.488 20413.656 14117.699 556.41538 -2066.8435 2247.7075 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802116 ave 802116 max 802116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802116 Ave neighs/atom = 530.5 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7329675 -8.9322578 -29.916457) to (7.7329675 8.9322578 29.916457) with tilt (-0.036695916 0.22888094 -0.63829218) triclinic box = (-7.7329675 -8.934497 -29.916457) to (7.7329675 8.934497 29.916457) with tilt (-0.036695916 0.22888094 -0.63829218) triclinic box = (-7.7329675 -8.934497 -29.923957) to (7.7329675 8.934497 29.923957) with tilt (-0.036695916 0.22888094 -0.63829218) triclinic box = (-7.7329675 -8.934497 -29.923957) to (7.7329675 8.934497 29.923957) with tilt (-0.036705115 0.22888094 -0.63829218) triclinic box = (-7.7329675 -8.934497 -29.923957) to (7.7329675 8.934497 29.923957) with tilt (-0.036705115 0.22893832 -0.63829218) triclinic box = (-7.7329675 -8.934497 -29.923957) to (7.7329675 8.934497 29.923957) with tilt (-0.036705115 0.22893832 -0.63845219) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053888 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032069989 estimated relative force accuracy = 9.657782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.15493142 -7.0803991 18655.524 18738.888 12545.655 527.76997 -2063.0157 2339.2345 -163.27788 18411.571 18493.845 12381.599 520.86847 -2036.0381 2308.645 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801684 ave 801684 max 801684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801684 Ave neighs/atom = 530.21429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7349056 -8.934497 -29.923957) to (7.7349056 8.934497 29.923957) with tilt (-0.036705115 0.22893832 -0.63845219) triclinic box = (-7.7349056 -8.9367363 -29.923957) to (7.7349056 8.9367363 29.923957) with tilt (-0.036705115 0.22893832 -0.63845219) triclinic box = (-7.7349056 -8.9367363 -29.931456) to (7.7349056 8.9367363 29.931456) with tilt (-0.036705115 0.22893832 -0.63845219) triclinic box = (-7.7349056 -8.9367363 -29.931456) to (7.7349056 8.9367363 29.931456) with tilt (-0.036714314 0.22893832 -0.63845219) triclinic box = (-7.7349056 -8.9367363 -29.931456) to (7.7349056 8.9367363 29.931456) with tilt (-0.036714314 0.2289957 -0.63845219) triclinic box = (-7.7349056 -8.9367363 -29.931456) to (7.7349056 8.9367363 29.931456) with tilt (-0.036714314 0.2289957 -0.6386122) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052574 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032092884 estimated relative force accuracy = 9.6646766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.13944612 -7.0804793 16751.646 16795.814 10788.49 491.64905 -2031.843 2400.8723 -163.27973 16532.589 16576.18 10647.412 485.21989 -2005.2731 2369.4768 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801108 ave 801108 max 801108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801108 Ave neighs/atom = 529.83333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7368437 -8.9367363 -29.931456) to (7.7368437 8.9367363 29.931456) with tilt (-0.036714314 0.2289957 -0.6386122) triclinic box = (-7.7368437 -8.9389755 -29.931456) to (7.7368437 8.9389755 29.931456) with tilt (-0.036714314 0.2289957 -0.6386122) triclinic box = (-7.7368437 -8.9389755 -29.938956) to (7.7368437 8.9389755 29.938956) with tilt (-0.036714314 0.2289957 -0.6386122) triclinic box = (-7.7368437 -8.9389755 -29.938956) to (7.7368437 8.9389755 29.938956) with tilt (-0.036723513 0.2289957 -0.6386122) triclinic box = (-7.7368437 -8.9389755 -29.938956) to (7.7368437 8.9389755 29.938956) with tilt (-0.036723513 0.22905308 -0.6386122) triclinic box = (-7.7368437 -8.9389755 -29.938956) to (7.7368437 8.9389755 29.938956) with tilt (-0.036723513 0.22905308 -0.63877222) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051259 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032115791 estimated relative force accuracy = 9.671575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.12395902 -7.0805494 14850.222 14855.052 9033.2538 455.39443 -2000.7857 2462.3475 -163.28135 14656.03 14660.796 8915.1284 449.43936 -1974.6219 2430.148 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800436 ave 800436 max 800436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800436 Ave neighs/atom = 529.38889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7387818 -8.9389755 -29.938956) to (7.7387818 8.9389755 29.938956) with tilt (-0.036723513 0.22905308 -0.63877222) triclinic box = (-7.7387818 -8.9412147 -29.938956) to (7.7387818 8.9412147 29.938956) with tilt (-0.036723513 0.22905308 -0.63877222) triclinic box = (-7.7387818 -8.9412147 -29.946456) to (7.7387818 8.9412147 29.946456) with tilt (-0.036723513 0.22905308 -0.63877222) triclinic box = (-7.7387818 -8.9412147 -29.946456) to (7.7387818 8.9412147 29.946456) with tilt (-0.036732713 0.22905308 -0.63877222) triclinic box = (-7.7387818 -8.9412147 -29.946456) to (7.7387818 8.9412147 29.946456) with tilt (-0.036732713 0.22911045 -0.63877222) triclinic box = (-7.7387818 -8.9412147 -29.946456) to (7.7387818 8.9412147 29.946456) with tilt (-0.036732713 0.22911045 -0.63893223) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049945 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213871 estimated relative force accuracy = 9.6784772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.10847295 -7.0806102 12950.624 12916.191 7280.0374 419.32885 -1969.783 2523.8102 -163.28275 12781.272 12747.289 7184.8383 413.8454 -1944.0247 2490.807 Loop time of 8.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799932 ave 799932 max 799932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799932 Ave neighs/atom = 529.05556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7407199 -8.9412147 -29.946456) to (7.7407199 8.9412147 29.946456) with tilt (-0.036732713 0.22911045 -0.63893223) triclinic box = (-7.7407199 -8.9434539 -29.946456) to (7.7407199 8.9434539 29.946456) with tilt (-0.036732713 0.22911045 -0.63893223) triclinic box = (-7.7407199 -8.9434539 -29.953955) to (7.7407199 8.9434539 29.953955) with tilt (-0.036732713 0.22911045 -0.63893223) triclinic box = (-7.7407199 -8.9434539 -29.953955) to (7.7407199 8.9434539 29.953955) with tilt (-0.036741912 0.22911045 -0.63893223) triclinic box = (-7.7407199 -8.9434539 -29.953955) to (7.7407199 8.9434539 29.953955) with tilt (-0.036741912 0.22916783 -0.63893223) triclinic box = (-7.7407199 -8.9434539 -29.953955) to (7.7407199 8.9434539 29.953955) with tilt (-0.036741912 0.22916783 -0.63909224) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048631 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032161643 estimated relative force accuracy = 9.6853831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.092982526 -7.0806618 11052.925 10979.177 5528.7149 383.41895 -1938.7618 2585.1683 -163.28394 10908.389 10835.606 5456.4174 378.40508 -1913.4091 2551.3628 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799362 ave 799362 max 799362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799362 Ave neighs/atom = 528.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7426579 -8.9434539 -29.953955) to (7.7426579 8.9434539 29.953955) with tilt (-0.036741912 0.22916783 -0.63909224) triclinic box = (-7.7426579 -8.9456932 -29.953955) to (7.7426579 8.9456932 29.953955) with tilt (-0.036741912 0.22916783 -0.63909224) triclinic box = (-7.7426579 -8.9456932 -29.961455) to (7.7426579 8.9456932 29.961455) with tilt (-0.036741912 0.22916783 -0.63909224) triclinic box = (-7.7426579 -8.9456932 -29.961455) to (7.7426579 8.9456932 29.961455) with tilt (-0.036751111 0.22916783 -0.63909224) triclinic box = (-7.7426579 -8.9456932 -29.961455) to (7.7426579 8.9456932 29.961455) with tilt (-0.036751111 0.22922521 -0.63909224) triclinic box = (-7.7426579 -8.9456932 -29.961455) to (7.7426579 8.9456932 29.961455) with tilt (-0.036751111 0.22922521 -0.63925226) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047317 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032184587 estimated relative force accuracy = 9.6922928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.077490666 -7.0807038 9157.2821 9044.2179 3779.2819 347.56262 -1907.7052 2646.5505 -163.28491 9037.5347 8925.9491 3729.8613 343.01763 -1882.7586 2611.9423 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798744 ave 798744 max 798744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798744 Ave neighs/atom = 528.26984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.744596 -8.9456932 -29.961455) to (7.744596 8.9456932 29.961455) with tilt (-0.036751111 0.22922521 -0.63925226) triclinic box = (-7.744596 -8.9479324 -29.961455) to (7.744596 8.9479324 29.961455) with tilt (-0.036751111 0.22922521 -0.63925226) triclinic box = (-7.744596 -8.9479324 -29.968955) to (7.744596 8.9479324 29.968955) with tilt (-0.036751111 0.22922521 -0.63925226) triclinic box = (-7.744596 -8.9479324 -29.968955) to (7.744596 8.9479324 29.968955) with tilt (-0.036760311 0.22922521 -0.63925226) triclinic box = (-7.744596 -8.9479324 -29.968955) to (7.744596 8.9479324 29.968955) with tilt (-0.036760311 0.22928259 -0.63925226) triclinic box = (-7.744596 -8.9479324 -29.968955) to (7.744596 8.9479324 29.968955) with tilt (-0.036760311 0.22928259 -0.63941227) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046003 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032207544 estimated relative force accuracy = 9.6992063e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.061997012 -7.0807362 7263.8309 7111.5297 2031.8415 311.6564 -1876.6821 2707.9268 -163.28566 7168.8437 7018.5342 2005.2716 307.58095 -1852.1412 2672.516 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798258 ave 798258 max 798258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798258 Ave neighs/atom = 527.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7465341 -8.9479324 -29.968955) to (7.7465341 8.9479324 29.968955) with tilt (-0.036760311 0.22928259 -0.63941227) triclinic box = (-7.7465341 -8.9501716 -29.968955) to (7.7465341 8.9501716 29.968955) with tilt (-0.036760311 0.22928259 -0.63941227) triclinic box = (-7.7465341 -8.9501716 -29.976455) to (7.7465341 8.9501716 29.976455) with tilt (-0.036760311 0.22928259 -0.63941227) triclinic box = (-7.7465341 -8.9501716 -29.976455) to (7.7465341 8.9501716 29.976455) with tilt (-0.03676951 0.22928259 -0.63941227) triclinic box = (-7.7465341 -8.9501716 -29.976455) to (7.7465341 8.9501716 29.976455) with tilt (-0.03676951 0.22933997 -0.63941227) triclinic box = (-7.7465341 -8.9501716 -29.976455) to (7.7465341 8.9501716 29.976455) with tilt (-0.03676951 0.22933997 -0.63957228) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904469 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032230514 estimated relative force accuracy = 9.7061236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.046501443 -7.0807585 5372.6611 5180.9621 286.40784 275.9612 -1845.7424 2769.2906 -163.28617 5302.4042 5113.2121 282.66256 272.35253 -1821.6062 2733.0773 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14715 ave 14715 max 14715 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797724 ave 797724 max 797724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797724 Ave neighs/atom = 527.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7484722 -8.9501716 -29.976455) to (7.7484722 8.9501716 29.976455) with tilt (-0.03676951 0.22933997 -0.63957228) triclinic box = (-7.7484722 -8.9524108 -29.976455) to (7.7484722 8.9524108 29.976455) with tilt (-0.03676951 0.22933997 -0.63957228) triclinic box = (-7.7484722 -8.9524108 -29.983954) to (7.7484722 8.9524108 29.983954) with tilt (-0.03676951 0.22933997 -0.63957228) triclinic box = (-7.7484722 -8.9524108 -29.983954) to (7.7484722 8.9524108 29.983954) with tilt (-0.036778709 0.22933997 -0.63957228) triclinic box = (-7.7484722 -8.9524108 -29.983954) to (7.7484722 8.9524108 29.983954) with tilt (-0.036778709 0.22939734 -0.63957228) triclinic box = (-7.7484722 -8.9524108 -29.983954) to (7.7484722 8.9524108 29.983954) with tilt (-0.036778709 0.22939734 -0.6397323) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043377 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032253496 estimated relative force accuracy = 9.7130446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.031004439 -7.0807715 3483.7092 3252.1895 -1457.0413 240.15901 -1814.9555 2830.4438 -163.28647 3438.1537 3209.6615 -1437.988 237.01852 -1791.2218 2793.4309 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797262 ave 797262 max 797262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797262 Ave neighs/atom = 527.28968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7504103 -8.9524108 -29.983954) to (7.7504103 8.9524108 29.983954) with tilt (-0.036778709 0.22939734 -0.6397323) triclinic box = (-7.7504103 -8.95465 -29.983954) to (7.7504103 8.95465 29.983954) with tilt (-0.036778709 0.22939734 -0.6397323) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036778709 0.22939734 -0.6397323) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.22939734 -0.6397323) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.22945472 -0.6397323) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.22945472 -0.63989231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042064 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032276491 estimated relative force accuracy = 9.7199695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.015506775 -7.0807745 1596.9358 1325.7796 -3198.5418 204.10135 -1784.0803 2891.6277 -163.28654 1576.0531 1308.4427 -3156.7153 201.43237 -1760.7504 2853.8147 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796716 ave 796716 max 796716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796716 Ave neighs/atom = 526.92857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7523484 -8.95465 -29.991454) to (7.7523484 8.95465 29.991454) with tilt (-0.036787908 0.22945472 -0.63989231) triclinic box = (-7.7523484 -8.9568893 -29.991454) to (7.7523484 8.9568893 29.991454) with tilt (-0.036787908 0.22945472 -0.63989231) triclinic box = (-7.7523484 -8.9568893 -29.998954) to (7.7523484 8.9568893 29.998954) with tilt (-0.036787908 0.22945472 -0.63989231) triclinic box = (-7.7523484 -8.9568893 -29.998954) to (7.7523484 8.9568893 29.998954) with tilt (-0.036797108 0.22945472 -0.63989231) triclinic box = (-7.7523484 -8.9568893 -29.998954) to (7.7523484 8.9568893 29.998954) with tilt (-0.036797108 0.2295121 -0.63989231) triclinic box = (-7.7523484 -8.9568893 -29.998954) to (7.7523484 8.9568893 29.998954) with tilt (-0.036797108 0.2295121 -0.64005232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040751 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032299499 estimated relative force accuracy = 9.726898e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.00042898532 -7.0807686 -288.09548 -598.97298 -4938.1069 168.37613 -1753.1758 2952.7409 -163.2864 -284.32814 -591.14037 -4873.5326 166.17432 -1730.25 2914.1287 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796152 ave 796152 max 796152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796152 Ave neighs/atom = 526.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7542865 -8.9568893 -29.998954) to (7.7542865 8.9568893 29.998954) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7542865 -8.9591285 -29.998954) to (7.7542865 8.9591285 29.998954) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7542865 -8.9591285 -30.006454) to (7.7542865 8.9591285 30.006454) with tilt (-0.036797108 0.2295121 -0.64005232) triclinic box = (-7.7542865 -8.9591285 -30.006454) to (7.7542865 8.9591285 30.006454) with tilt (-0.036806307 0.2295121 -0.64005232) triclinic box = (-7.7542865 -8.9591285 -30.006454) to (7.7542865 8.9591285 30.006454) with tilt (-0.036806307 0.22956948 -0.64005232) triclinic box = (-7.7542865 -8.9591285 -30.006454) to (7.7542865 8.9591285 30.006454) with tilt (-0.036806307 0.22956948 -0.64021233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039439 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032322518 estimated relative force accuracy = 9.7338304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.01551092 -7.0807535 -2171.4357 -2521.666 -6675.6729 132.60393 -1722.4441 3013.8175 -163.28606 -2143.0404 -2488.6908 -6588.3769 130.8699 -1699.9202 2974.4067 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795762 ave 795762 max 795762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795762 Ave neighs/atom = 526.29762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7562246 -8.9591285 -30.006454) to (7.7562246 8.9591285 30.006454) with tilt (-0.036806307 0.22956948 -0.64021233) triclinic box = (-7.7562246 -8.9613677 -30.006454) to (7.7562246 8.9613677 30.006454) with tilt (-0.036806307 0.22956948 -0.64021233) triclinic box = (-7.7562246 -8.9613677 -30.013953) to (7.7562246 8.9613677 30.013953) with tilt (-0.036806307 0.22956948 -0.64021233) triclinic box = (-7.7562246 -8.9613677 -30.013953) to (7.7562246 8.9613677 30.013953) with tilt (-0.036815506 0.22956948 -0.64021233) triclinic box = (-7.7562246 -8.9613677 -30.013953) to (7.7562246 8.9613677 30.013953) with tilt (-0.036815506 0.22962686 -0.64021233) triclinic box = (-7.7562246 -8.9613677 -30.013953) to (7.7562246 8.9613677 30.013953) with tilt (-0.036815506 0.22962686 -0.64037235) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038126 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032345551 estimated relative force accuracy = 9.7407665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.031013784 -7.0807284 -4052.6737 -4442.1573 -8411.3372 96.976968 -1691.5967 3074.8513 -163.28548 -3999.678 -4384.0684 -8301.3444 95.708826 -1669.4761 3034.6423 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14609 ave 14609 max 14609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795264 ave 795264 max 795264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795264 Ave neighs/atom = 525.96825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7581626 -8.9613677 -30.013953) to (7.7581626 8.9613677 30.013953) with tilt (-0.036815506 0.22962686 -0.64037235) triclinic box = (-7.7581626 -8.9636069 -30.013953) to (7.7581626 8.9636069 30.013953) with tilt (-0.036815506 0.22962686 -0.64037235) triclinic box = (-7.7581626 -8.9636069 -30.021453) to (7.7581626 8.9636069 30.021453) with tilt (-0.036815506 0.22962686 -0.64037235) triclinic box = (-7.7581626 -8.9636069 -30.021453) to (7.7581626 8.9636069 30.021453) with tilt (-0.036824706 0.22962686 -0.64037235) triclinic box = (-7.7581626 -8.9636069 -30.021453) to (7.7581626 8.9636069 30.021453) with tilt (-0.036824706 0.22968424 -0.64037235) triclinic box = (-7.7581626 -8.9636069 -30.021453) to (7.7581626 8.9636069 30.021453) with tilt (-0.036824706 0.22968424 -0.64053236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036814 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032368596 estimated relative force accuracy = 9.7477065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.046518469 -7.0806941 -5931.9813 -6360.6586 -10145.277 61.365214 -1660.7809 3135.7898 -163.28469 -5854.4103 -6277.482 -10012.61 60.562757 -1639.0633 3094.7839 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14593 ave 14593 max 14593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794802 ave 794802 max 794802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794802 Ave neighs/atom = 525.6627 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7601007 -8.9636069 -30.021453) to (7.7601007 8.9636069 30.021453) with tilt (-0.036824706 0.22968424 -0.64053236) triclinic box = (-7.7601007 -8.9658462 -30.021453) to (7.7601007 8.9658462 30.021453) with tilt (-0.036824706 0.22968424 -0.64053236) triclinic box = (-7.7601007 -8.9658462 -30.028953) to (7.7601007 8.9658462 30.028953) with tilt (-0.036824706 0.22968424 -0.64053236) triclinic box = (-7.7601007 -8.9658462 -30.028953) to (7.7601007 8.9658462 30.028953) with tilt (-0.036833905 0.22968424 -0.64053236) triclinic box = (-7.7601007 -8.9658462 -30.028953) to (7.7601007 8.9658462 30.028953) with tilt (-0.036833905 0.22974161 -0.64053236) triclinic box = (-7.7601007 -8.9658462 -30.028953) to (7.7601007 8.9658462 30.028953) with tilt (-0.036833905 0.22974161 -0.64069237) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035502 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032391653 estimated relative force accuracy = 9.7546501e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.062025077 -7.0806503 -7809.1957 -8277.2493 -11877.288 25.673302 -1630.0239 3196.6096 -163.28368 -7707.0769 -8169.01 -11721.972 25.337579 -1608.7085 3154.8084 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794244 ave 794244 max 794244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794244 Ave neighs/atom = 525.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7620388 -8.9658462 -30.028953) to (7.7620388 8.9658462 30.028953) with tilt (-0.036833905 0.22974161 -0.64069237) triclinic box = (-7.7620388 -8.9680854 -30.028953) to (7.7620388 8.9680854 30.028953) with tilt (-0.036833905 0.22974161 -0.64069237) triclinic box = (-7.7620388 -8.9680854 -30.036453) to (7.7620388 8.9680854 30.036453) with tilt (-0.036833905 0.22974161 -0.64069237) triclinic box = (-7.7620388 -8.9680854 -30.036453) to (7.7620388 8.9680854 30.036453) with tilt (-0.036843104 0.22974161 -0.64069237) triclinic box = (-7.7620388 -8.9680854 -30.036453) to (7.7620388 8.9680854 30.036453) with tilt (-0.036843104 0.22979899 -0.64069237) triclinic box = (-7.7620388 -8.9680854 -30.036453) to (7.7620388 8.9680854 30.036453) with tilt (-0.036843104 0.22979899 -0.64085239) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903419 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032414723 estimated relative force accuracy = 9.7615976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.077533445 -7.0805969 -9684.4669 -10191.668 -13607.488 -9.8959754 -1599.3657 3257.3714 -163.28245 -9557.8257 -10058.394 -13429.546 -9.7665684 -1578.4512 3214.7756 Loop time of 7.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14542 ave 14542 max 14542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793716 ave 793716 max 793716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793716 Ave neighs/atom = 524.94444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7639769 -8.9680854 -30.036453) to (7.7639769 8.9680854 30.036453) with tilt (-0.036843104 0.22979899 -0.64085239) triclinic box = (-7.7639769 -8.9703246 -30.036453) to (7.7639769 8.9703246 30.036453) with tilt (-0.036843104 0.22979899 -0.64085239) triclinic box = (-7.7639769 -8.9703246 -30.043952) to (7.7639769 8.9703246 30.043952) with tilt (-0.036843104 0.22979899 -0.64085239) triclinic box = (-7.7639769 -8.9703246 -30.043952) to (7.7639769 8.9703246 30.043952) with tilt (-0.036852303 0.22979899 -0.64085239) triclinic box = (-7.7639769 -8.9703246 -30.043952) to (7.7639769 8.9703246 30.043952) with tilt (-0.036852303 0.22985637 -0.64085239) triclinic box = (-7.7639769 -8.9703246 -30.043952) to (7.7639769 8.9703246 30.043952) with tilt (-0.036852303 0.22985637 -0.6410124) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032879 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032437806 estimated relative force accuracy = 9.7685488e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.093042699 -7.0805337 -11557.59 -12103.973 -15335.768 -45.392611 -1568.6925 3318.0966 -163.28099 -11406.454 -11945.692 -15135.226 -44.799024 -1548.1791 3274.7068 Loop time of 8.61e-07 on 1 procs for 0 steps with 1512 atoms 116.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793152 ave 793152 max 793152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793152 Ave neighs/atom = 524.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765915 -8.9703246 -30.043952) to (7.765915 8.9703246 30.043952) with tilt (-0.036852303 0.22985637 -0.6410124) triclinic box = (-7.765915 -8.9725638 -30.043952) to (7.765915 8.9725638 30.043952) with tilt (-0.036852303 0.22985637 -0.6410124) triclinic box = (-7.765915 -8.9725638 -30.051452) to (7.765915 8.9725638 30.051452) with tilt (-0.036852303 0.22985637 -0.6410124) triclinic box = (-7.765915 -8.9725638 -30.051452) to (7.765915 8.9725638 30.051452) with tilt (-0.036861503 0.22985637 -0.6410124) triclinic box = (-7.765915 -8.9725638 -30.051452) to (7.765915 8.9725638 30.051452) with tilt (-0.036861503 0.22991375 -0.6410124) triclinic box = (-7.765915 -8.9725638 -30.051452) to (7.765915 8.9725638 30.051452) with tilt (-0.036861503 0.22991375 -0.64117241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031567 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032460901 estimated relative force accuracy = 9.7755039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.10855346 -7.0804613 -13428.785 -14014.413 -17062.135 -80.919398 -1538.0863 3378.7408 -163.27932 -13253.181 -13831.15 -16839.018 -79.861237 -1517.9731 3334.5579 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792738 ave 792738 max 792738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792738 Ave neighs/atom = 524.29762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7678531 -8.9725638 -30.051452) to (7.7678531 8.9725638 30.051452) with tilt (-0.036861503 0.22991375 -0.64117241) triclinic box = (-7.7678531 -8.974803 -30.051452) to (7.7678531 8.974803 30.051452) with tilt (-0.036861503 0.22991375 -0.64117241) triclinic box = (-7.7678531 -8.974803 -30.058952) to (7.7678531 8.974803 30.058952) with tilt (-0.036861503 0.22991375 -0.64117241) triclinic box = (-7.7678531 -8.974803 -30.058952) to (7.7678531 8.974803 30.058952) with tilt (-0.036870702 0.22991375 -0.64117241) triclinic box = (-7.7678531 -8.974803 -30.058952) to (7.7678531 8.974803 30.058952) with tilt (-0.036870702 0.22997113 -0.64117241) triclinic box = (-7.7678531 -8.974803 -30.058952) to (7.7678531 8.974803 30.058952) with tilt (-0.036870702 0.22997113 -0.64133243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030256 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032484008 estimated relative force accuracy = 9.7824626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.1240664 -7.0803792 -15298.036 -15922.885 -18786.502 -116.41382 -1507.4678 3439.337 -163.27742 -15097.987 -15714.666 -18540.836 -114.8915 -1487.7551 3394.3617 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14457 ave 14457 max 14457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792246 ave 792246 max 792246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792246 Ave neighs/atom = 523.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7697912 -8.974803 -30.058952) to (7.7697912 8.974803 30.058952) with tilt (-0.036870702 0.22997113 -0.64133243) triclinic box = (-7.7697912 -8.9770423 -30.058952) to (7.7697912 8.9770423 30.058952) with tilt (-0.036870702 0.22997113 -0.64133243) triclinic box = (-7.7697912 -8.9770423 -30.066452) to (7.7697912 8.9770423 30.066452) with tilt (-0.036870702 0.22997113 -0.64133243) triclinic box = (-7.7697912 -8.9770423 -30.066452) to (7.7697912 8.9770423 30.066452) with tilt (-0.036879901 0.22997113 -0.64133243) triclinic box = (-7.7697912 -8.9770423 -30.066452) to (7.7697912 8.9770423 30.066452) with tilt (-0.036879901 0.2300285 -0.64133243) triclinic box = (-7.7697912 -8.9770423 -30.066452) to (7.7697912 8.9770423 30.066452) with tilt (-0.036879901 0.2300285 -0.64149244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028945 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032507129 estimated relative force accuracy = 9.7894252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.13958077 -7.0802873 -17165.093 -17828.948 -20508.843 -151.73956 -1476.8652 3499.996 -163.27531 -16940.63 -17595.804 -20240.654 -149.7553 -1457.5526 3454.2275 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791616 ave 791616 max 791616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791616 Ave neighs/atom = 523.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7717292 -8.9770423 -30.066452) to (7.7717292 8.9770423 30.066452) with tilt (-0.036879901 0.2300285 -0.64149244) triclinic box = (-7.7717292 -8.9792815 -30.066452) to (7.7717292 8.9792815 30.066452) with tilt (-0.036879901 0.2300285 -0.64149244) triclinic box = (-7.7717292 -8.9792815 -30.073951) to (7.7717292 8.9792815 30.073951) with tilt (-0.036879901 0.2300285 -0.64149244) triclinic box = (-7.7717292 -8.9792815 -30.073951) to (7.7717292 8.9792815 30.073951) with tilt (-0.0368891 0.2300285 -0.64149244) triclinic box = (-7.7717292 -8.9792815 -30.073951) to (7.7717292 8.9792815 30.073951) with tilt (-0.0368891 0.23008588 -0.64149244) triclinic box = (-7.7717292 -8.9792815 -30.073951) to (7.7717292 8.9792815 30.073951) with tilt (-0.0368891 0.23008588 -0.64165245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027635 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032530261 estimated relative force accuracy = 9.7963915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.15509684 -7.0801864 -19030.398 -19733.412 -22229.431 -187.22221 -1446.2954 3560.5155 -163.27298 -18781.543 -19475.364 -21938.743 -184.77396 -1427.3826 3513.9556 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790956 ave 790956 max 790956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790956 Ave neighs/atom = 523.11905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7736673 -8.9792815 -30.073951) to (7.7736673 8.9792815 30.073951) with tilt (-0.0368891 0.23008588 -0.64165245) triclinic box = (-7.7736673 -8.9815207 -30.073951) to (7.7736673 8.9815207 30.073951) with tilt (-0.0368891 0.23008588 -0.64165245) triclinic box = (-7.7736673 -8.9815207 -30.081451) to (7.7736673 8.9815207 30.081451) with tilt (-0.0368891 0.23008588 -0.64165245) triclinic box = (-7.7736673 -8.9815207 -30.081451) to (7.7736673 8.9815207 30.081451) with tilt (-0.0368983 0.23008588 -0.64165245) triclinic box = (-7.7736673 -8.9815207 -30.081451) to (7.7736673 8.9815207 30.081451) with tilt (-0.0368983 0.23014326 -0.64165245) triclinic box = (-7.7736673 -8.9815207 -30.081451) to (7.7736673 8.9815207 30.081451) with tilt (-0.0368983 0.23014326 -0.64181247) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026324 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032553406 estimated relative force accuracy = 9.8033617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.17061426 -7.0800756 -20893.525 -21635.797 -23948.083 -222.66532 -1415.802 3620.9851 -163.27042 -20620.306 -21352.872 -23634.92 -219.75358 -1397.2879 3573.6345 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790290 ave 790290 max 790290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790290 Ave neighs/atom = 522.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7756054 -8.9815207 -30.081451) to (7.7756054 8.9815207 30.081451) with tilt (-0.0368983 0.23014326 -0.64181247) triclinic box = (-7.7756054 -8.9837599 -30.081451) to (7.7756054 8.9837599 30.081451) with tilt (-0.0368983 0.23014326 -0.64181247) triclinic box = (-7.7756054 -8.9837599 -30.088951) to (7.7756054 8.9837599 30.088951) with tilt (-0.0368983 0.23014326 -0.64181247) triclinic box = (-7.7756054 -8.9837599 -30.088951) to (7.7756054 8.9837599 30.088951) with tilt (-0.036907499 0.23014326 -0.64181247) triclinic box = (-7.7756054 -8.9837599 -30.088951) to (7.7756054 8.9837599 30.088951) with tilt (-0.036907499 0.23020064 -0.64181247) triclinic box = (-7.7756054 -8.9837599 -30.088951) to (7.7756054 8.9837599 30.088951) with tilt (-0.036907499 0.23020064 -0.64197248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025014 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032576564 estimated relative force accuracy = 9.8103356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.1861323 -7.0799556 -22754.715 -23536.246 -25664.875 -258.0099 -1385.2928 3681.3584 -163.26766 -22457.158 -23228.469 -25329.262 -254.63598 -1367.1777 3633.2182 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789816 ave 789816 max 789816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789816 Ave neighs/atom = 522.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7775435 -8.9837599 -30.088951) to (7.7775435 8.9837599 30.088951) with tilt (-0.036907499 0.23020064 -0.64197248) triclinic box = (-7.7775435 -8.9859992 -30.088951) to (7.7775435 8.9859992 30.088951) with tilt (-0.036907499 0.23020064 -0.64197248) triclinic box = (-7.7775435 -8.9859992 -30.096451) to (7.7775435 8.9859992 30.096451) with tilt (-0.036907499 0.23020064 -0.64197248) triclinic box = (-7.7775435 -8.9859992 -30.096451) to (7.7775435 8.9859992 30.096451) with tilt (-0.036916698 0.23020064 -0.64197248) triclinic box = (-7.7775435 -8.9859992 -30.096451) to (7.7775435 8.9859992 30.096451) with tilt (-0.036916698 0.23025802 -0.64197248) triclinic box = (-7.7775435 -8.9859992 -30.096451) to (7.7775435 8.9859992 30.096451) with tilt (-0.036916698 0.23025802 -0.64213249) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023704 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032599735 estimated relative force accuracy = 9.8173132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.20165092 -7.079826 -24613.948 -25434.765 -27379.778 -293.4708 -1354.8518 3741.595 -163.26467 -24292.078 -25102.161 -27021.74 -289.63316 -1337.1348 3692.6671 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789246 ave 789246 max 789246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789246 Ave neighs/atom = 521.9881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7794816 -8.9859992 -30.096451) to (7.7794816 8.9859992 30.096451) with tilt (-0.036916698 0.23025802 -0.64213249) triclinic box = (-7.7794816 -8.9882384 -30.096451) to (7.7794816 8.9882384 30.096451) with tilt (-0.036916698 0.23025802 -0.64213249) triclinic box = (-7.7794816 -8.9882384 -30.10395) to (7.7794816 8.9882384 30.10395) with tilt (-0.036916698 0.23025802 -0.64213249) triclinic box = (-7.7794816 -8.9882384 -30.10395) to (7.7794816 8.9882384 30.10395) with tilt (-0.036925898 0.23025802 -0.64213249) triclinic box = (-7.7794816 -8.9882384 -30.10395) to (7.7794816 8.9882384 30.10395) with tilt (-0.036925898 0.23031539 -0.64213249) triclinic box = (-7.7794816 -8.9882384 -30.10395) to (7.7794816 8.9882384 30.10395) with tilt (-0.036925898 0.23031539 -0.6422925) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022394 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032622917 estimated relative force accuracy = 9.8242947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.21717342 -7.079687 -26471.117 -27331.366 -29092.933 -328.88538 -1324.517 3801.7703 -163.26146 -26124.962 -26973.961 -28712.493 -324.58464 -1307.1967 3752.0556 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788580 ave 788580 max 788580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788580 Ave neighs/atom = 521.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7814197 -8.9882384 -30.10395) to (7.7814197 8.9882384 30.10395) with tilt (-0.036925898 0.23031539 -0.6422925) triclinic box = (-7.7814197 -8.9904776 -30.10395) to (7.7814197 8.9904776 30.10395) with tilt (-0.036925898 0.23031539 -0.6422925) triclinic box = (-7.7814197 -8.9904776 -30.11145) to (7.7814197 8.9904776 30.11145) with tilt (-0.036925898 0.23031539 -0.6422925) triclinic box = (-7.7814197 -8.9904776 -30.11145) to (7.7814197 8.9904776 30.11145) with tilt (-0.036935097 0.23031539 -0.6422925) triclinic box = (-7.7814197 -8.9904776 -30.11145) to (7.7814197 8.9904776 30.11145) with tilt (-0.036935097 0.23037277 -0.6422925) triclinic box = (-7.7814197 -8.9904776 -30.11145) to (7.7814197 8.9904776 30.11145) with tilt (-0.036935097 0.23037277 -0.64245252) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021084 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032646113 estimated relative force accuracy = 9.8312799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.23269679 -7.0795383 -28326.411 -29225.823 -30804.099 -364.25624 -1294.2025 3861.8887 -163.25803 -27955.994 -28843.645 -30401.282 -359.49296 -1277.2786 3811.3878 Loop time of 7.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788022 ave 788022 max 788022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788022 Ave neighs/atom = 521.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7833578 -8.9904776 -30.11145) to (7.7833578 8.9904776 30.11145) with tilt (-0.036935097 0.23037277 -0.64245252) triclinic box = (-7.7833578 -8.9927168 -30.11145) to (7.7833578 8.9927168 30.11145) with tilt (-0.036935097 0.23037277 -0.64245252) triclinic box = (-7.7833578 -8.9927168 -30.11895) to (7.7833578 8.9927168 30.11895) with tilt (-0.036935097 0.23037277 -0.64245252) triclinic box = (-7.7833578 -8.9927168 -30.11895) to (7.7833578 8.9927168 30.11895) with tilt (-0.036944296 0.23037277 -0.64245252) triclinic box = (-7.7833578 -8.9927168 -30.11895) to (7.7833578 8.9927168 30.11895) with tilt (-0.036944296 0.23043015 -0.64245252) triclinic box = (-7.7833578 -8.9927168 -30.11895) to (7.7833578 8.9927168 30.11895) with tilt (-0.036944296 0.23043015 -0.64261253) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019775 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032669321 estimated relative force accuracy = 9.8382689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.24822231 -7.0793802 -30179.692 -31118.271 -32513.37 -399.58674 -1263.915 3922.0452 -163.25439 -29785.04 -30711.346 -32088.201 -394.36145 -1247.3871 3870.7577 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787482 ave 787482 max 787482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787482 Ave neighs/atom = 520.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7852959 -8.9927168 -30.11895) to (7.7852959 8.9927168 30.11895) with tilt (-0.036944296 0.23043015 -0.64261253) triclinic box = (-7.7852959 -8.9949561 -30.11895) to (7.7852959 8.9949561 30.11895) with tilt (-0.036944296 0.23043015 -0.64261253) triclinic box = (-7.7852959 -8.9949561 -30.126449) to (7.7852959 8.9949561 30.126449) with tilt (-0.036944296 0.23043015 -0.64261253) triclinic box = (-7.7852959 -8.9949561 -30.126449) to (7.7852959 8.9949561 30.126449) with tilt (-0.036953495 0.23043015 -0.64261253) triclinic box = (-7.7852959 -8.9949561 -30.126449) to (7.7852959 8.9949561 30.126449) with tilt (-0.036953495 0.23048753 -0.64261253) triclinic box = (-7.7852959 -8.9949561 -30.126449) to (7.7852959 8.9949561 30.126449) with tilt (-0.036953495 0.23048753 -0.64277254) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018466 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032692541 estimated relative force accuracy = 9.8452617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.26374945 -7.0792124 -32030.951 -33008.563 -34220.807 -434.82543 -1233.6021 3982.0334 -163.25052 -31612.091 -32576.919 -33773.31 -429.13933 -1217.4706 3929.9615 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786996 ave 786996 max 786996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786996 Ave neighs/atom = 520.5 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7872339 -8.9949561 -30.126449) to (7.7872339 8.9949561 30.126449) with tilt (-0.036953495 0.23048753 -0.64277254) triclinic box = (-7.7872339 -8.9971953 -30.126449) to (7.7872339 8.9971953 30.126449) with tilt (-0.036953495 0.23048753 -0.64277254) triclinic box = (-7.7872339 -8.9971953 -30.133949) to (7.7872339 8.9971953 30.133949) with tilt (-0.036953495 0.23048753 -0.64277254) triclinic box = (-7.7872339 -8.9971953 -30.133949) to (7.7872339 8.9971953 30.133949) with tilt (-0.036962695 0.23048753 -0.64277254) triclinic box = (-7.7872339 -8.9971953 -30.133949) to (7.7872339 8.9971953 30.133949) with tilt (-0.036962695 0.23054491 -0.64277254) triclinic box = (-7.7872339 -8.9971953 -30.133949) to (7.7872339 8.9971953 30.133949) with tilt (-0.036962695 0.23054491 -0.64293256) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017157 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032715774 estimated relative force accuracy = 9.8522583e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.27927715 -7.0790344 -33880.081 -34896.958 -35926.214 -470.02164 -1203.3873 4042.0411 -163.24641 -33437.04 -34440.619 -35456.416 -463.87529 -1187.6509 3989.1844 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786336 ave 786336 max 786336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786336 Ave neighs/atom = 520.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.789172 -8.9971953 -30.133949) to (7.789172 8.9971953 30.133949) with tilt (-0.036962695 0.23054491 -0.64293256) triclinic box = (-7.789172 -8.9994345 -30.133949) to (7.789172 8.9994345 30.133949) with tilt (-0.036962695 0.23054491 -0.64293256) triclinic box = (-7.789172 -8.9994345 -30.141449) to (7.789172 8.9994345 30.141449) with tilt (-0.036962695 0.23054491 -0.64293256) triclinic box = (-7.789172 -8.9994345 -30.141449) to (7.789172 8.9994345 30.141449) with tilt (-0.036971894 0.23054491 -0.64293256) triclinic box = (-7.789172 -8.9994345 -30.141449) to (7.789172 8.9994345 30.141449) with tilt (-0.036971894 0.23060228 -0.64293256) triclinic box = (-7.789172 -8.9994345 -30.141449) to (7.789172 8.9994345 30.141449) with tilt (-0.036971894 0.23060228 -0.64309257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015848 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003273902 estimated relative force accuracy = 9.8592586e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.29480754 -7.0788474 -35727.402 -36783.589 -37629.888 -505.27347 -1173.171 4101.9233 -163.2421 -35260.204 -36302.58 -37137.812 -498.66614 -1157.8298 4048.2836 Loop time of 8.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785700 ave 785700 max 785700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785700 Ave neighs/atom = 519.64286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7911101 -8.9994345 -30.141449) to (7.7911101 8.9994345 30.141449) with tilt (-0.036971894 0.23060228 -0.64309257) triclinic box = (-7.7911101 -9.0016737 -30.141449) to (7.7911101 9.0016737 30.141449) with tilt (-0.036971894 0.23060228 -0.64309257) triclinic box = (-7.7911101 -9.0016737 -30.148949) to (7.7911101 9.0016737 30.148949) with tilt (-0.036971894 0.23060228 -0.64309257) triclinic box = (-7.7911101 -9.0016737 -30.148949) to (7.7911101 9.0016737 30.148949) with tilt (-0.036981093 0.23060228 -0.64309257) triclinic box = (-7.7911101 -9.0016737 -30.148949) to (7.7911101 9.0016737 30.148949) with tilt (-0.036981093 0.23065966 -0.64309257) triclinic box = (-7.7911101 -9.0016737 -30.148949) to (7.7911101 9.0016737 30.148949) with tilt (-0.036981093 0.23065966 -0.64325258) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014539 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032762278 estimated relative force accuracy = 9.8662628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 20899 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0.31033896 -7.0786508 -37572.485 -38667.947 -39331.801 -540.45118 -1142.8984 4161.6904 -163.23757 -37081.16 -38162.297 -38817.469 -533.38384 -1127.953 4107.2691 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 784806 ave 784806 max 784806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784806 Ave neighs/atom = 519.05159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 90.73985322843685708 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7504103 -9.0016737 -30.148949) to (7.7504103 9.0016737 30.148949) with tilt (-0.036981093 0.23065966 -0.64325258) triclinic box = (-7.7504103 -8.95465 -30.148949) to (7.7504103 8.95465 30.148949) with tilt (-0.036981093 0.23065966 -0.64325258) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036981093 0.23065966 -0.64325258) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.23065966 -0.64325258) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.22945472 -0.64325258) triclinic box = (-7.7504103 -8.95465 -29.991454) to (7.7504103 8.95465 29.991454) with tilt (-0.036787908 0.22945472 -0.63989231) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042064 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032276491 estimated relative force accuracy = 9.7199695e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 20899 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20899 0 -7.0807745 1596.9358 1325.7796 -3198.5418 204.10135 -1784.0803 2891.6277 -163.28654 1576.0531 1308.4427 -3156.7153 201.43237 -1760.7504 2853.8147 20935 0 -7.0807992 120.25646 136.17653 97.569212 1.5622246 -257.18563 160.35664 -163.28711 118.6839 134.39579 96.293326 1.5417958 -253.82248 158.2597 Loop time of 1.70867 on 1 procs for 36 steps with 1512 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 = -163.286540641345 -163.287108778167 -163.287108778167 Force two-norm initial, final = 944.26876 52.865409 Force max component initial, final = 766.60816 32.120715 Final line search alpha, max atom move = 6.0805776e-09 1.953125e-07 Iterations, force evaluations = 36 54 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86705 | 0.86705 | 0.86705 | 0.0 | 50.74 Bond | 0.056999 | 0.056999 | 0.056999 | 0.0 | 3.34 Kspace | 0.28937 | 0.28937 | 0.28937 | 0.0 | 16.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026154 | 0.0026154 | 0.0026154 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00034241 | 0.00034241 | 0.00034241 | 0.0 | 0.02 Other | | 0.4923 | | | 28.81 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14649 ave 14649 max 14649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796716 ave 796716 max 796716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796716 Ave neighs/atom = 526.92857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041539 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003229248 estimated relative force accuracy = 9.7247844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 20935 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 20935 0.053288478 -7.0807992 120.2381 134.07308 97.560236 1.5652518 -257.1953 160.28395 -163.28711 118.66578 132.31985 96.284467 1.5447834 -253.83203 158.18796 21000 0.00092124383 -7.0808235 -229.20508 -497.08559 -4247.4886 122.1777 -1523.082 2699.9729 -163.28767 -226.20782 -490.58534 -4191.9453 120.58001 -1503.1651 2664.666 21103 0.00043007422 -7.0808249 -240.78231 -508.40534 -4245.0488 151.25872 -1531.0185 2729.5219 -163.2877 -237.63367 -501.75706 -4189.5374 149.28075 -1510.9978 2693.8287 Loop time of 3.71514 on 1 procs for 168 steps with 1512 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 = -163.287108765924 -163.287701528716 -163.287701757952 Force two-norm initial, final = 30.989925 0.23054123 Force max component initial, final = 1.2288615 0.0099177472 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 168 169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6609 | 2.6609 | 2.6609 | 0.0 | 71.62 Bond | 0.15724 | 0.15724 | 0.15724 | 0.0 | 4.23 Kspace | 0.88363 | 0.88363 | 0.88363 | 0.0 | 23.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080233 | 0.0080233 | 0.0080233 | 0.0 | 0.22 Output | 4.4244e-05 | 4.4244e-05 | 4.4244e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005341 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796902 ave 796902 max 796902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796902 Ave neighs/atom = 527.05159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-7.7137859 -8.9571988 -29.971104) to (7.7137859 8.9571988 29.971104) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7137859 -8.9124128 -29.971104) to (7.7137859 8.9124128 29.971104) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7137859 -8.9124128 -29.821249) to (7.7137859 8.9124128 29.821249) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7137859 -8.9124128 -29.821249) to (7.7137859 8.9124128 29.821249) with tilt (-0.036981001 0.19559214 -0.58262515) triclinic box = (-7.7137859 -8.9124128 -29.821249) to (7.7137859 8.9124128 29.821249) with tilt (-0.036981001 0.19461418 -0.58262515) triclinic box = (-7.7137859 -8.9124128 -29.821249) to (7.7137859 8.9124128 29.821249) with tilt (-0.036981001 0.19461418 -0.57971203) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067832 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031834856 estimated relative force accuracy = 9.5869723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.30973089 -7.0790997 37898.21 38426.589 30961.93 868.56637 -2146.3553 1489.3639 -163.24792 37402.626 37924.095 30557.049 857.20836 -2118.2879 1469.8879 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808494 ave 808494 max 808494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808494 Ave neighs/atom = 534.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.715724 -8.9124128 -29.821249) to (7.715724 8.9124128 29.821249) with tilt (-0.036981001 0.19461418 -0.57971203) triclinic box = (-7.715724 -8.9146521 -29.821249) to (7.715724 8.9146521 29.821249) with tilt (-0.036981001 0.19461418 -0.57971203) triclinic box = (-7.715724 -8.9146521 -29.828742) to (7.715724 8.9146521 29.828742) with tilt (-0.036981001 0.19461418 -0.57971203) triclinic box = (-7.715724 -8.9146521 -29.828742) to (7.715724 8.9146521 29.828742) with tilt (-0.036990293 0.19461418 -0.57971203) triclinic box = (-7.715724 -8.9146521 -29.828742) to (7.715724 8.9146521 29.828742) with tilt (-0.036990293 0.19466308 -0.57971203) triclinic box = (-7.715724 -8.9146521 -29.828742) to (7.715724 8.9146521 29.828742) with tilt (-0.036990293 0.19466308 -0.57985768) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066515 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031857618 estimated relative force accuracy = 9.5938271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.29426063 -7.0792764 35971.461 36460.093 29183.155 832.48934 -2115.1765 1551.9013 -163.25199 35501.072 35983.314 28801.535 821.6031 -2087.5169 1531.6075 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807876 ave 807876 max 807876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807876 Ave neighs/atom = 534.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7176622 -8.9146521 -29.828742) to (7.7176622 8.9146521 29.828742) with tilt (-0.036990293 0.19466308 -0.57985768) triclinic box = (-7.7176622 -8.9168914 -29.828742) to (7.7176622 8.9168914 29.828742) with tilt (-0.036990293 0.19466308 -0.57985768) triclinic box = (-7.7176622 -8.9168914 -29.836234) to (7.7176622 8.9168914 29.836234) with tilt (-0.036990293 0.19466308 -0.57985768) triclinic box = (-7.7176622 -8.9168914 -29.836234) to (7.7176622 8.9168914 29.836234) with tilt (-0.036999585 0.19466308 -0.57985768) triclinic box = (-7.7176622 -8.9168914 -29.836234) to (7.7176622 8.9168914 29.836234) with tilt (-0.036999585 0.19471198 -0.57985768) triclinic box = (-7.7176622 -8.9168914 -29.836234) to (7.7176622 8.9168914 29.836234) with tilt (-0.036999585 0.19471198 -0.58000334) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065199 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031880393 estimated relative force accuracy = 9.6006857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.27878805 -7.0794442 34046.686 34495.567 27405.981 796.40147 -2084.0685 1614.4736 -163.25586 33601.467 34044.478 27047.601 785.98714 -2056.8157 1593.3616 Loop time of 8.72e-07 on 1 procs for 0 steps with 1512 atoms 114.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807300 ave 807300 max 807300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807300 Ave neighs/atom = 533.92857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7196003 -8.9168914 -29.836234) to (7.7196003 8.9168914 29.836234) with tilt (-0.036999585 0.19471198 -0.58000334) triclinic box = (-7.7196003 -8.9191307 -29.836234) to (7.7196003 8.9191307 29.836234) with tilt (-0.036999585 0.19471198 -0.58000334) triclinic box = (-7.7196003 -8.9191307 -29.843727) to (7.7196003 8.9191307 29.843727) with tilt (-0.036999585 0.19471198 -0.58000334) triclinic box = (-7.7196003 -8.9191307 -29.843727) to (7.7196003 8.9191307 29.843727) with tilt (-0.037008876 0.19471198 -0.58000334) triclinic box = (-7.7196003 -8.9191307 -29.843727) to (7.7196003 8.9191307 29.843727) with tilt (-0.037008876 0.19476088 -0.58000334) triclinic box = (-7.7196003 -8.9191307 -29.843727) to (7.7196003 8.9191307 29.843727) with tilt (-0.037008876 0.19476088 -0.580149) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063883 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003190318 estimated relative force accuracy = 9.607548e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.26331363 -7.0796023 32124.111 32533.105 25630.785 760.33475 -2052.9901 1676.9776 -163.25951 31704.032 32107.678 25295.618 750.39205 -2026.1437 1655.0482 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806640 ave 806640 max 806640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806640 Ave neighs/atom = 533.49206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7215384 -8.9191307 -29.843727) to (7.7215384 8.9191307 29.843727) with tilt (-0.037008876 0.19476088 -0.580149) triclinic box = (-7.7215384 -8.92137 -29.843727) to (7.7215384 8.92137 29.843727) with tilt (-0.037008876 0.19476088 -0.580149) triclinic box = (-7.7215384 -8.92137 -29.85122) to (7.7215384 8.92137 29.85122) with tilt (-0.037008876 0.19476088 -0.580149) triclinic box = (-7.7215384 -8.92137 -29.85122) to (7.7215384 8.92137 29.85122) with tilt (-0.037018168 0.19476088 -0.580149) triclinic box = (-7.7215384 -8.92137 -29.85122) to (7.7215384 8.92137 29.85122) with tilt (-0.037018168 0.19480977 -0.580149) triclinic box = (-7.7215384 -8.92137 -29.85122) to (7.7215384 8.92137 29.85122) with tilt (-0.037018168 0.19480977 -0.58029465) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062567 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003192598 estimated relative force accuracy = 9.6144141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.2478384 -7.0797507 30203.49 30572.819 23857.686 724.34174 -2022.026 1739.3425 -163.26293 29808.527 30173.027 23545.705 714.86972 -1995.5845 1716.5976 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14790 ave 14790 max 14790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805890 ave 805890 max 805890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805890 Ave neighs/atom = 532.99603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7234766 -8.92137 -29.85122) to (7.7234766 8.92137 29.85122) with tilt (-0.037018168 0.19480977 -0.58029465) triclinic box = (-7.7234766 -8.9236093 -29.85122) to (7.7234766 8.9236093 29.85122) with tilt (-0.037018168 0.19480977 -0.58029465) triclinic box = (-7.7234766 -8.9236093 -29.858713) to (7.7234766 8.9236093 29.858713) with tilt (-0.037018168 0.19480977 -0.58029465) triclinic box = (-7.7234766 -8.9236093 -29.858713) to (7.7234766 8.9236093 29.858713) with tilt (-0.03702746 0.19480977 -0.58029465) triclinic box = (-7.7234766 -8.9236093 -29.858713) to (7.7234766 8.9236093 29.858713) with tilt (-0.03702746 0.19485867 -0.58029465) triclinic box = (-7.7234766 -8.9236093 -29.858713) to (7.7234766 8.9236093 29.858713) with tilt (-0.03702746 0.19485867 -0.58044031) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061251 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031948793 estimated relative force accuracy = 9.621284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.23236277 -7.0798896 28285.014 28614.641 22086.506 688.3403 -1991.0962 1801.6722 -163.26613 27915.138 28240.455 21797.687 679.33906 -1965.0591 1778.1122 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 atoms 289.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805236 ave 805236 max 805236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805236 Ave neighs/atom = 532.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7254147 -8.9236093 -29.858713) to (7.7254147 8.9236093 29.858713) with tilt (-0.03702746 0.19485867 -0.58044031) triclinic box = (-7.7254147 -8.9258486 -29.858713) to (7.7254147 8.9258486 29.858713) with tilt (-0.03702746 0.19485867 -0.58044031) triclinic box = (-7.7254147 -8.9258486 -29.866205) to (7.7254147 8.9258486 29.866205) with tilt (-0.03702746 0.19485867 -0.58044031) triclinic box = (-7.7254147 -8.9258486 -29.866205) to (7.7254147 8.9258486 29.866205) with tilt (-0.037036751 0.19485867 -0.58044031) triclinic box = (-7.7254147 -8.9258486 -29.866205) to (7.7254147 8.9258486 29.866205) with tilt (-0.037036751 0.19490757 -0.58044031) triclinic box = (-7.7254147 -8.9258486 -29.866205) to (7.7254147 8.9258486 29.866205) with tilt (-0.037036751 0.19490757 -0.58058597) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059935 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031971617 estimated relative force accuracy = 9.6281576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.21688331 -7.0800189 26368.751 26658.554 20317.345 652.35098 -1960.2577 1863.9512 -163.26911 26023.934 26309.947 20051.66 643.82036 -1934.6239 1839.5768 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804660 ave 804660 max 804660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804660 Ave neighs/atom = 532.18254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7273528 -8.9258486 -29.866205) to (7.7273528 8.9258486 29.866205) with tilt (-0.037036751 0.19490757 -0.58058597) triclinic box = (-7.7273528 -8.9280879 -29.866205) to (7.7273528 8.9280879 29.866205) with tilt (-0.037036751 0.19490757 -0.58058597) triclinic box = (-7.7273528 -8.9280879 -29.873698) to (7.7273528 8.9280879 29.873698) with tilt (-0.037036751 0.19490757 -0.58058597) triclinic box = (-7.7273528 -8.9280879 -29.873698) to (7.7273528 8.9280879 29.873698) with tilt (-0.037046043 0.19490757 -0.58058597) triclinic box = (-7.7273528 -8.9280879 -29.873698) to (7.7273528 8.9280879 29.873698) with tilt (-0.037046043 0.19495647 -0.58058597) triclinic box = (-7.7273528 -8.9280879 -29.873698) to (7.7273528 8.9280879 29.873698) with tilt (-0.037046043 0.19495647 -0.58073162) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905862 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031994455 estimated relative force accuracy = 9.635035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.20140292 -7.080139 24454.398 24704.402 18550.021 616.4263 -1929.3506 1926.1313 -163.27189 24134.614 24381.349 18307.448 608.36545 -1904.121 1900.9438 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804072 ave 804072 max 804072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804072 Ave neighs/atom = 531.79365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.729291 -8.9280879 -29.873698) to (7.729291 8.9280879 29.873698) with tilt (-0.037046043 0.19495647 -0.58073162) triclinic box = (-7.729291 -8.9303272 -29.873698) to (7.729291 8.9303272 29.873698) with tilt (-0.037046043 0.19495647 -0.58073162) triclinic box = (-7.729291 -8.9303272 -29.881191) to (7.729291 8.9303272 29.881191) with tilt (-0.037046043 0.19495647 -0.58073162) triclinic box = (-7.729291 -8.9303272 -29.881191) to (7.729291 8.9303272 29.881191) with tilt (-0.037055335 0.19495647 -0.58073162) triclinic box = (-7.729291 -8.9303272 -29.881191) to (7.729291 8.9303272 29.881191) with tilt (-0.037055335 0.19500537 -0.58073162) triclinic box = (-7.729291 -8.9303272 -29.881191) to (7.729291 8.9303272 29.881191) with tilt (-0.037055335 0.19500537 -0.58087728) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057305 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032017305 estimated relative force accuracy = 9.6419162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.18592071 -7.0802492 22542.154 22752.308 16784.778 580.5189 -1898.4783 1988.2744 -163.27443 22247.377 22454.782 16565.288 572.92761 -1873.6524 1962.2742 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803286 ave 803286 max 803286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803286 Ave neighs/atom = 531.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7312291 -8.9303272 -29.881191) to (7.7312291 8.9303272 29.881191) with tilt (-0.037055335 0.19500537 -0.58087728) triclinic box = (-7.7312291 -8.9325665 -29.881191) to (7.7312291 8.9325665 29.881191) with tilt (-0.037055335 0.19500537 -0.58087728) triclinic box = (-7.7312291 -8.9325665 -29.888684) to (7.7312291 8.9325665 29.888684) with tilt (-0.037055335 0.19500537 -0.58087728) triclinic box = (-7.7312291 -8.9325665 -29.888684) to (7.7312291 8.9325665 29.888684) with tilt (-0.037064627 0.19500537 -0.58087728) triclinic box = (-7.7312291 -8.9325665 -29.888684) to (7.7312291 8.9325665 29.888684) with tilt (-0.037064627 0.19505427 -0.58087728) triclinic box = (-7.7312291 -8.9325665 -29.888684) to (7.7312291 8.9325665 29.888684) with tilt (-0.037064627 0.19505427 -0.58102293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905599 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032040167 estimated relative force accuracy = 9.6488011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.17043647 -7.0803496 20632.175 20802.6 15021.672 544.43705 -1867.6186 2050.3461 -163.27674 20362.374 20530.57 14825.237 537.31759 -1843.1963 2023.5343 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802686 ave 802686 max 802686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802686 Ave neighs/atom = 530.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7331673 -8.9325665 -29.888684) to (7.7331673 8.9325665 29.888684) with tilt (-0.037064627 0.19505427 -0.58102293) triclinic box = (-7.7331673 -8.9348058 -29.888684) to (7.7331673 8.9348058 29.888684) with tilt (-0.037064627 0.19505427 -0.58102293) triclinic box = (-7.7331673 -8.9348058 -29.896177) to (7.7331673 8.9348058 29.896177) with tilt (-0.037064627 0.19505427 -0.58102293) triclinic box = (-7.7331673 -8.9348058 -29.896177) to (7.7331673 8.9348058 29.896177) with tilt (-0.037073918 0.19505427 -0.58102293) triclinic box = (-7.7331673 -8.9348058 -29.896177) to (7.7331673 8.9348058 29.896177) with tilt (-0.037073918 0.19510316 -0.58102293) triclinic box = (-7.7331673 -8.9348058 -29.896177) to (7.7331673 8.9348058 29.896177) with tilt (-0.037073918 0.19510316 -0.58116859) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054675 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032063042 estimated relative force accuracy = 9.6556899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.15495096 -7.0804407 18724.304 18854.815 13260.372 508.60831 -1836.8097 2112.4179 -163.27884 18479.451 18608.256 13086.969 501.95738 -1812.7903 2084.7944 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802206 ave 802206 max 802206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802206 Ave neighs/atom = 530.55952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7351054 -8.9348058 -29.896177) to (7.7351054 8.9348058 29.896177) with tilt (-0.037073918 0.19510316 -0.58116859) triclinic box = (-7.7351054 -8.9370451 -29.896177) to (7.7351054 8.9370451 29.896177) with tilt (-0.037073918 0.19510316 -0.58116859) triclinic box = (-7.7351054 -8.9370451 -29.903669) to (7.7351054 8.9370451 29.903669) with tilt (-0.037073918 0.19510316 -0.58116859) triclinic box = (-7.7351054 -8.9370451 -29.903669) to (7.7351054 8.9370451 29.903669) with tilt (-0.03708321 0.19510316 -0.58116859) triclinic box = (-7.7351054 -8.9370451 -29.903669) to (7.7351054 8.9370451 29.903669) with tilt (-0.03708321 0.19515206 -0.58116859) triclinic box = (-7.7351054 -8.9370451 -29.903669) to (7.7351054 8.9370451 29.903669) with tilt (-0.03708321 0.19515206 -0.58131425) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053361 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032085929 estimated relative force accuracy = 9.6625823e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.13946352 -7.0805221 16818.33 16909.268 11501.096 472.66246 -1805.9619 2174.4091 -163.28072 16598.401 16688.15 11350.699 466.48158 -1782.3458 2145.9749 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801708 ave 801708 max 801708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801708 Ave neighs/atom = 530.23016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7370435 -8.9370451 -29.903669) to (7.7370435 8.9370451 29.903669) with tilt (-0.03708321 0.19515206 -0.58131425) triclinic box = (-7.7370435 -8.9392844 -29.903669) to (7.7370435 8.9392844 29.903669) with tilt (-0.03708321 0.19515206 -0.58131425) triclinic box = (-7.7370435 -8.9392844 -29.911162) to (7.7370435 8.9392844 29.911162) with tilt (-0.03708321 0.19515206 -0.58131425) triclinic box = (-7.7370435 -8.9392844 -29.911162) to (7.7370435 8.9392844 29.911162) with tilt (-0.037092502 0.19515206 -0.58131425) triclinic box = (-7.7370435 -8.9392844 -29.911162) to (7.7370435 8.9392844 29.911162) with tilt (-0.037092502 0.19520096 -0.58131425) triclinic box = (-7.7370435 -8.9392844 -29.911162) to (7.7370435 8.9392844 29.911162) with tilt (-0.037092502 0.19520096 -0.5814599) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052046 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032108829 estimated relative force accuracy = 9.6694786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.12397455 -7.0805936 14914.792 14965.98 9743.8024 436.58912 -1775.2032 2236.272 -163.28237 14719.756 14770.274 9616.3853 430.87996 -1751.9894 2207.0289 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801060 ave 801060 max 801060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801060 Ave neighs/atom = 529.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7389817 -8.9392844 -29.911162) to (7.7389817 8.9392844 29.911162) with tilt (-0.037092502 0.19520096 -0.5814599) triclinic box = (-7.7389817 -8.9415237 -29.911162) to (7.7389817 8.9415237 29.911162) with tilt (-0.037092502 0.19520096 -0.5814599) triclinic box = (-7.7389817 -8.9415237 -29.918655) to (7.7389817 8.9415237 29.918655) with tilt (-0.037092502 0.19520096 -0.5814599) triclinic box = (-7.7389817 -8.9415237 -29.918655) to (7.7389817 8.9415237 29.918655) with tilt (-0.037101793 0.19520096 -0.5814599) triclinic box = (-7.7389817 -8.9415237 -29.918655) to (7.7389817 8.9415237 29.918655) with tilt (-0.037101793 0.19524986 -0.5814599) triclinic box = (-7.7389817 -8.9415237 -29.918655) to (7.7389817 8.9415237 29.918655) with tilt (-0.037101793 0.19524986 -0.58160556) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050732 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032131742 estimated relative force accuracy = 9.6763786e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.10848332 -7.080656 13012.997 13024.44 7988.3302 400.7842 -1744.615 2298.0904 -163.28381 12842.83 12854.123 7883.8689 395.54325 -1721.8012 2268.0389 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800520 ave 800520 max 800520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800520 Ave neighs/atom = 529.44444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7409198 -8.9415237 -29.918655) to (7.7409198 8.9415237 29.918655) with tilt (-0.037101793 0.19524986 -0.58160556) triclinic box = (-7.7409198 -8.943763 -29.918655) to (7.7409198 8.943763 29.918655) with tilt (-0.037101793 0.19524986 -0.58160556) triclinic box = (-7.7409198 -8.943763 -29.926148) to (7.7409198 8.943763 29.926148) with tilt (-0.037101793 0.19524986 -0.58160556) triclinic box = (-7.7409198 -8.943763 -29.926148) to (7.7409198 8.943763 29.926148) with tilt (-0.037111085 0.19524986 -0.58160556) triclinic box = (-7.7409198 -8.943763 -29.926148) to (7.7409198 8.943763 29.926148) with tilt (-0.037111085 0.19529876 -0.58160556) triclinic box = (-7.7409198 -8.943763 -29.926148) to (7.7409198 8.943763 29.926148) with tilt (-0.037111085 0.19529876 -0.58175122) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049418 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154667 estimated relative force accuracy = 9.6832824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.09299289 -7.0807093 11113.152 11084.888 6234.7653 365.1153 -1713.9996 2359.8044 -163.28504 10967.829 10939.934 6153.2349 360.34079 -1691.5861 2328.9459 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 atoms 440.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799806 ave 799806 max 799806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799806 Ave neighs/atom = 528.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7428579 -8.943763 -29.926148) to (7.7428579 8.943763 29.926148) with tilt (-0.037111085 0.19529876 -0.58175122) triclinic box = (-7.7428579 -8.9460023 -29.926148) to (7.7428579 8.9460023 29.926148) with tilt (-0.037111085 0.19529876 -0.58175122) triclinic box = (-7.7428579 -8.9460023 -29.93364) to (7.7428579 8.9460023 29.93364) with tilt (-0.037111085 0.19529876 -0.58175122) triclinic box = (-7.7428579 -8.9460023 -29.93364) to (7.7428579 8.9460023 29.93364) with tilt (-0.037120377 0.19529876 -0.58175122) triclinic box = (-7.7428579 -8.9460023 -29.93364) to (7.7428579 8.9460023 29.93364) with tilt (-0.037120377 0.19534765 -0.58175122) triclinic box = (-7.7428579 -8.9460023 -29.93364) to (7.7428579 8.9460023 29.93364) with tilt (-0.037120377 0.19534765 -0.58189687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048104 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032177604 estimated relative force accuracy = 9.69019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.07749885 -7.0807525 9215.4219 9147.4609 4483.4054 329.40646 -1683.4226 2421.6245 -163.28603 9094.9143 9027.842 4424.7771 325.0989 -1661.409 2389.9576 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799404 ave 799404 max 799404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799404 Ave neighs/atom = 528.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7447961 -8.9460023 -29.93364) to (7.7447961 8.9460023 29.93364) with tilt (-0.037120377 0.19534765 -0.58189687) triclinic box = (-7.7447961 -8.9482416 -29.93364) to (7.7447961 8.9482416 29.93364) with tilt (-0.037120377 0.19534765 -0.58189687) triclinic box = (-7.7447961 -8.9482416 -29.941133) to (7.7447961 8.9482416 29.941133) with tilt (-0.037120377 0.19534765 -0.58189687) triclinic box = (-7.7447961 -8.9482416 -29.941133) to (7.7447961 8.9482416 29.941133) with tilt (-0.037129669 0.19534765 -0.58189687) triclinic box = (-7.7447961 -8.9482416 -29.941133) to (7.7447961 8.9482416 29.941133) with tilt (-0.037129669 0.19539655 -0.58189687) triclinic box = (-7.7447961 -8.9482416 -29.941133) to (7.7447961 8.9482416 29.941133) with tilt (-0.037129669 0.19539655 -0.58204253) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046791 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032200554 estimated relative force accuracy = 9.6971013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.062003709 -7.0807863 7319.7753 7212.2019 2733.8229 293.73389 -1652.8096 2483.3542 -163.28681 7224.0565 7117.8898 2698.0734 289.89281 -1631.1962 2450.88 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798834 ave 798834 max 798834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798834 Ave neighs/atom = 528.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7467342 -8.9482416 -29.941133) to (7.7467342 8.9482416 29.941133) with tilt (-0.037129669 0.19539655 -0.58204253) triclinic box = (-7.7467342 -8.9504809 -29.941133) to (7.7467342 8.9504809 29.941133) with tilt (-0.037129669 0.19539655 -0.58204253) triclinic box = (-7.7467342 -8.9504809 -29.948626) to (7.7467342 8.9504809 29.948626) with tilt (-0.037129669 0.19539655 -0.58204253) triclinic box = (-7.7467342 -8.9504809 -29.948626) to (7.7467342 8.9504809 29.948626) with tilt (-0.03713896 0.19539655 -0.58204253) triclinic box = (-7.7467342 -8.9504809 -29.948626) to (7.7467342 8.9504809 29.948626) with tilt (-0.03713896 0.19544545 -0.58204253) triclinic box = (-7.7467342 -8.9504809 -29.948626) to (7.7467342 8.9504809 29.948626) with tilt (-0.03713896 0.19544545 -0.58218818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045478 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032223517 estimated relative force accuracy = 9.7040164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.046506351 -7.0808102 5426.444 5279.0542 986.20314 258.23777 -1622.3071 2545.0081 -163.28736 5355.4838 5210.0214 973.30683 254.86086 -1601.0926 2511.7277 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798252 ave 798252 max 798252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798252 Ave neighs/atom = 527.94444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7486724 -8.9504809 -29.948626) to (7.7486724 8.9504809 29.948626) with tilt (-0.03713896 0.19544545 -0.58218818) triclinic box = (-7.7486724 -8.9527202 -29.948626) to (7.7486724 8.9527202 29.948626) with tilt (-0.03713896 0.19544545 -0.58218818) triclinic box = (-7.7486724 -8.9527202 -29.956119) to (7.7486724 8.9527202 29.956119) with tilt (-0.03713896 0.19544545 -0.58218818) triclinic box = (-7.7486724 -8.9527202 -29.956119) to (7.7486724 8.9527202 29.956119) with tilt (-0.037148252 0.19544545 -0.58218818) triclinic box = (-7.7486724 -8.9527202 -29.956119) to (7.7486724 8.9527202 29.956119) with tilt (-0.037148252 0.19549435 -0.58218818) triclinic box = (-7.7486724 -8.9527202 -29.956119) to (7.7486724 8.9527202 29.956119) with tilt (-0.037148252 0.19549435 -0.58233384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044165 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032246492 estimated relative force accuracy = 9.7109353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.031007477 -7.0808246 3535.4279 3347.8475 -759.42857 222.614 -1591.9398 2606.5834 -163.28769 3489.1961 3304.0686 -749.49773 219.70293 -1571.1224 2572.4978 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797730 ave 797730 max 797730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797730 Ave neighs/atom = 527.59921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7506105 -8.9527202 -29.956119) to (7.7506105 8.9527202 29.956119) with tilt (-0.037148252 0.19549435 -0.58233384) triclinic box = (-7.7506105 -8.9549595 -29.956119) to (7.7506105 8.9549595 29.956119) with tilt (-0.037148252 0.19549435 -0.58233384) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037148252 0.19549435 -0.58233384) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.19549435 -0.58233384) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.19554325 -0.58233384) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.19554325 -0.5824795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042852 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003226948 estimated relative force accuracy = 9.7178579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.015507433 -7.0808292 1646.4355 1418.8384 -2503.1864 186.81813 -1561.4953 2668.0742 -163.2878 1624.9055 1400.2846 -2470.4529 184.37516 -1541.076 2633.1845 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797298 ave 797298 max 797298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797298 Ave neighs/atom = 527.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7525486 -8.9549595 -29.963612) to (7.7525486 8.9549595 29.963612) with tilt (-0.037157544 0.19554325 -0.5824795) triclinic box = (-7.7525486 -8.9571988 -29.963612) to (7.7525486 8.9571988 29.963612) with tilt (-0.037157544 0.19554325 -0.5824795) triclinic box = (-7.7525486 -8.9571988 -29.971104) to (7.7525486 8.9571988 29.971104) with tilt (-0.037157544 0.19554325 -0.5824795) triclinic box = (-7.7525486 -8.9571988 -29.971104) to (7.7525486 8.9571988 29.971104) with tilt (-0.037166835 0.19554325 -0.5824795) triclinic box = (-7.7525486 -8.9571988 -29.971104) to (7.7525486 8.9571988 29.971104) with tilt (-0.037166835 0.19559214 -0.5824795) triclinic box = (-7.7525486 -8.9571988 -29.971104) to (7.7525486 8.9571988 29.971104) with tilt (-0.037166835 0.19559214 -0.58262515) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041539 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003229248 estimated relative force accuracy = 9.7247844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.00043007422 -7.0808249 -240.78231 -508.40534 -4245.0488 151.25872 -1531.0185 2729.5219 -163.2877 -237.63367 -501.75706 -4189.5374 149.28075 -1510.9978 2693.8287 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796830 ave 796830 max 796830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796830 Ave neighs/atom = 527.00397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7544868 -8.9571988 -29.971104) to (7.7544868 8.9571988 29.971104) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7544868 -8.9594381 -29.971104) to (7.7544868 8.9594381 29.971104) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7544868 -8.9594381 -29.978597) to (7.7544868 8.9594381 29.978597) with tilt (-0.037166835 0.19559214 -0.58262515) triclinic box = (-7.7544868 -8.9594381 -29.978597) to (7.7544868 8.9594381 29.978597) with tilt (-0.037176127 0.19559214 -0.58262515) triclinic box = (-7.7544868 -8.9594381 -29.978597) to (7.7544868 8.9594381 29.978597) with tilt (-0.037176127 0.19564104 -0.58262515) triclinic box = (-7.7544868 -8.9594381 -29.978597) to (7.7544868 8.9594381 29.978597) with tilt (-0.037176127 0.19564104 -0.58277081) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040227 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032315492 estimated relative force accuracy = 9.7317146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.015513249 -7.0808113 -2126.162 -2433.5693 -5984.9718 115.72344 -1500.5891 2790.9086 -163.28739 -2098.3588 -2401.7461 -5906.7079 114.21015 -1480.9663 2754.4127 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796398 ave 796398 max 796398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796398 Ave neighs/atom = 526.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7564249 -8.9594381 -29.978597) to (7.7564249 8.9594381 29.978597) with tilt (-0.037176127 0.19564104 -0.58277081) triclinic box = (-7.7564249 -8.9616774 -29.978597) to (7.7564249 8.9616774 29.978597) with tilt (-0.037176127 0.19564104 -0.58277081) triclinic box = (-7.7564249 -8.9616774 -29.98609) to (7.7564249 8.9616774 29.98609) with tilt (-0.037176127 0.19564104 -0.58277081) triclinic box = (-7.7564249 -8.9616774 -29.98609) to (7.7564249 8.9616774 29.98609) with tilt (-0.037185419 0.19564104 -0.58277081) triclinic box = (-7.7564249 -8.9616774 -29.98609) to (7.7564249 8.9616774 29.98609) with tilt (-0.037185419 0.19568994 -0.58277081) triclinic box = (-7.7564249 -8.9616774 -29.98609) to (7.7564249 8.9616774 29.98609) with tilt (-0.037185419 0.19568994 -0.58291647) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038914 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338518 estimated relative force accuracy = 9.7386485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.03101858 -7.0807876 -4009.5156 -4356.5115 -7722.8495 80.339129 -1470.1934 2852.302 -163.28684 -3957.0843 -4299.5425 -7621.8598 79.288556 -1450.9681 2815.0032 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795870 ave 795870 max 795870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795870 Ave neighs/atom = 526.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.758363 -8.9616774 -29.98609) to (7.758363 8.9616774 29.98609) with tilt (-0.037185419 0.19568994 -0.58291647) triclinic box = (-7.758363 -8.9639167 -29.98609) to (7.758363 8.9639167 29.98609) with tilt (-0.037185419 0.19568994 -0.58291647) triclinic box = (-7.758363 -8.9639167 -29.993583) to (7.758363 8.9639167 29.993583) with tilt (-0.037185419 0.19568994 -0.58291647) triclinic box = (-7.758363 -8.9639167 -29.993583) to (7.758363 8.9639167 29.993583) with tilt (-0.03719471 0.19568994 -0.58291647) triclinic box = (-7.758363 -8.9639167 -29.993583) to (7.758363 8.9639167 29.993583) with tilt (-0.03719471 0.19573884 -0.58291647) triclinic box = (-7.758363 -8.9639167 -29.993583) to (7.758363 8.9639167 29.993583) with tilt (-0.03719471 0.19573884 -0.58306212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037602 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032361555 estimated relative force accuracy = 9.7455863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.046525364 -7.0807546 -5890.9531 -6277.5463 -9458.805 44.878731 -1439.8286 2913.5363 -163.28608 -5813.9187 -6195.4565 -9335.1147 44.291864 -1421.0004 2875.4368 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14633 ave 14633 max 14633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795312 ave 795312 max 795312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795312 Ave neighs/atom = 526 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7603012 -8.9639167 -29.993583) to (7.7603012 8.9639167 29.993583) with tilt (-0.03719471 0.19573884 -0.58306212) triclinic box = (-7.7603012 -8.966156 -29.993583) to (7.7603012 8.966156 29.993583) with tilt (-0.03719471 0.19573884 -0.58306212) triclinic box = (-7.7603012 -8.966156 -30.001075) to (7.7603012 8.966156 30.001075) with tilt (-0.03719471 0.19573884 -0.58306212) triclinic box = (-7.7603012 -8.966156 -30.001075) to (7.7603012 8.966156 30.001075) with tilt (-0.037204002 0.19573884 -0.58306212) triclinic box = (-7.7603012 -8.966156 -30.001075) to (7.7603012 8.966156 30.001075) with tilt (-0.037204002 0.19578774 -0.58306212) triclinic box = (-7.7603012 -8.966156 -30.001075) to (7.7603012 8.966156 30.001075) with tilt (-0.037204002 0.19578774 -0.58320778) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903629 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032384606 estimated relative force accuracy = 9.7525278e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.062034176 -7.080712 -7770.2813 -8196.5906 -11192.705 9.4621292 -1409.4822 2974.6909 -163.2851 -7668.6714 -8089.406 -11046.341 9.3383954 -1391.0508 2935.7916 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794910 ave 794910 max 794910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794910 Ave neighs/atom = 525.73413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7622393 -8.966156 -30.001075) to (7.7622393 8.966156 30.001075) with tilt (-0.037204002 0.19578774 -0.58320778) triclinic box = (-7.7622393 -8.9683953 -30.001075) to (7.7622393 8.9683953 30.001075) with tilt (-0.037204002 0.19578774 -0.58320778) triclinic box = (-7.7622393 -8.9683953 -30.008568) to (7.7622393 8.9683953 30.008568) with tilt (-0.037204002 0.19578774 -0.58320778) triclinic box = (-7.7622393 -8.9683953 -30.008568) to (7.7622393 8.9683953 30.008568) with tilt (-0.037213294 0.19578774 -0.58320778) triclinic box = (-7.7622393 -8.9683953 -30.008568) to (7.7622393 8.9683953 30.008568) with tilt (-0.037213294 0.19583663 -0.58320778) triclinic box = (-7.7622393 -8.9683953 -30.008568) to (7.7622393 8.9683953 30.008568) with tilt (-0.037213294 0.19583663 -0.58335343) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034979 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407668 estimated relative force accuracy = 9.7594731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.077544009 -7.0806599 -9647.6791 -10113.618 -12924.875 -25.896322 -1379.1773 3035.7749 -163.2839 -9521.519 -9981.365 -12755.86 -25.557682 -1361.1422 2996.0769 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794352 ave 794352 max 794352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794352 Ave neighs/atom = 525.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7641775 -8.9683953 -30.008568) to (7.7641775 8.9683953 30.008568) with tilt (-0.037213294 0.19583663 -0.58335343) triclinic box = (-7.7641775 -8.9706346 -30.008568) to (7.7641775 8.9706346 30.008568) with tilt (-0.037213294 0.19583663 -0.58335343) triclinic box = (-7.7641775 -8.9706346 -30.016061) to (7.7641775 8.9706346 30.016061) with tilt (-0.037213294 0.19583663 -0.58335343) triclinic box = (-7.7641775 -8.9706346 -30.016061) to (7.7641775 8.9706346 30.016061) with tilt (-0.037222586 0.19583663 -0.58335343) triclinic box = (-7.7641775 -8.9706346 -30.016061) to (7.7641775 8.9706346 30.016061) with tilt (-0.037222586 0.19588553 -0.58335343) triclinic box = (-7.7641775 -8.9706346 -30.016061) to (7.7641775 8.9706346 30.016061) with tilt (-0.037222586 0.19588553 -0.58349909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033667 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032430744 estimated relative force accuracy = 9.7664221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.093055782 -7.080598 -11522.847 -12028.388 -14655.054 -61.078287 -1348.8234 3096.851 -163.28247 -11372.166 -11871.096 -14463.413 -60.279583 -1331.1852 3056.3543 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793854 ave 793854 max 793854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793854 Ave neighs/atom = 525.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7661156 -8.9706346 -30.016061) to (7.7661156 8.9706346 30.016061) with tilt (-0.037222586 0.19588553 -0.58349909) triclinic box = (-7.7661156 -8.9728739 -30.016061) to (7.7661156 8.9728739 30.016061) with tilt (-0.037222586 0.19588553 -0.58349909) triclinic box = (-7.7661156 -8.9728739 -30.023554) to (7.7661156 8.9728739 30.023554) with tilt (-0.037222586 0.19588553 -0.58349909) triclinic box = (-7.7661156 -8.9728739 -30.023554) to (7.7661156 8.9728739 30.023554) with tilt (-0.037231877 0.19588553 -0.58349909) triclinic box = (-7.7661156 -8.9728739 -30.023554) to (7.7661156 8.9728739 30.023554) with tilt (-0.037231877 0.19593443 -0.58349909) triclinic box = (-7.7661156 -8.9728739 -30.023554) to (7.7661156 8.9728739 30.023554) with tilt (-0.037231877 0.19593443 -0.58364475) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032356 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032453832 estimated relative force accuracy = 9.773375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.10856841 -7.080527 -13396.189 -13941.408 -16383.508 -96.443764 -1318.5794 3157.8205 -163.28083 -13221.011 -13759.1 -16169.265 -95.182595 -1301.3367 3116.5266 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793368 ave 793368 max 793368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793368 Ave neighs/atom = 524.71429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7680537 -8.9728739 -30.023554) to (7.7680537 8.9728739 30.023554) with tilt (-0.037231877 0.19593443 -0.58364475) triclinic box = (-7.7680537 -8.9751132 -30.023554) to (7.7680537 8.9751132 30.023554) with tilt (-0.037231877 0.19593443 -0.58364475) triclinic box = (-7.7680537 -8.9751132 -30.031047) to (7.7680537 8.9751132 30.031047) with tilt (-0.037231877 0.19593443 -0.58364475) triclinic box = (-7.7680537 -8.9751132 -30.031047) to (7.7680537 8.9751132 30.031047) with tilt (-0.037241169 0.19593443 -0.58364475) triclinic box = (-7.7680537 -8.9751132 -30.031047) to (7.7680537 8.9751132 30.031047) with tilt (-0.037241169 0.19598333 -0.58364475) triclinic box = (-7.7680537 -8.9751132 -30.031047) to (7.7680537 8.9751132 30.031047) with tilt (-0.037241169 0.19598333 -0.5837904) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031045 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476932 estimated relative force accuracy = 9.7803316e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.12408345 -7.0804465 -15267.513 -15852.374 -18110.052 -131.72605 -1288.3351 3218.7517 -163.27898 -15067.864 -15645.077 -17873.232 -130.0035 -1271.4879 3176.6609 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792894 ave 792894 max 792894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792894 Ave neighs/atom = 524.40079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7699919 -8.9751132 -30.031047) to (7.7699919 8.9751132 30.031047) with tilt (-0.037241169 0.19598333 -0.5837904) triclinic box = (-7.7699919 -8.9773525 -30.031047) to (7.7699919 8.9773525 30.031047) with tilt (-0.037241169 0.19598333 -0.5837904) triclinic box = (-7.7699919 -8.9773525 -30.038539) to (7.7699919 8.9773525 30.038539) with tilt (-0.037241169 0.19598333 -0.5837904) triclinic box = (-7.7699919 -8.9773525 -30.038539) to (7.7699919 8.9773525 30.038539) with tilt (-0.037250461 0.19598333 -0.5837904) triclinic box = (-7.7699919 -8.9773525 -30.038539) to (7.7699919 8.9773525 30.038539) with tilt (-0.037250461 0.19603223 -0.5837904) triclinic box = (-7.7699919 -8.9773525 -30.038539) to (7.7699919 8.9773525 30.038539) with tilt (-0.037250461 0.19603223 -0.58393606) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029734 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032500045 estimated relative force accuracy = 9.787292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.1395998 -7.0803562 -17136.678 -17760.995 -19834.7 -166.84781 -1258.1226 3279.691 -163.27689 -16912.586 -17528.739 -19575.327 -164.66599 -1241.6705 3236.8034 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792246 ave 792246 max 792246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792246 Ave neighs/atom = 523.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77193 -8.9773525 -30.038539) to (7.77193 8.9773525 30.038539) with tilt (-0.037250461 0.19603223 -0.58393606) triclinic box = (-7.77193 -8.9795918 -30.038539) to (7.77193 8.9795918 30.038539) with tilt (-0.037250461 0.19603223 -0.58393606) triclinic box = (-7.77193 -8.9795918 -30.046032) to (7.77193 8.9795918 30.046032) with tilt (-0.037250461 0.19603223 -0.58393606) triclinic box = (-7.77193 -8.9795918 -30.046032) to (7.77193 8.9795918 30.046032) with tilt (-0.037259752 0.19603223 -0.58393606) triclinic box = (-7.77193 -8.9795918 -30.046032) to (7.77193 8.9795918 30.046032) with tilt (-0.037259752 0.19608112 -0.58393606) triclinic box = (-7.77193 -8.9795918 -30.046032) to (7.77193 8.9795918 30.046032) with tilt (-0.037259752 0.19608112 -0.58408172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028424 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003252317 estimated relative force accuracy = 9.7942561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.15511811 -7.0802567 -19004.026 -19667.858 -21557.316 -202.15931 -1227.933 3340.5475 -163.2746 -18755.516 -19410.666 -21275.417 -199.51573 -1211.8756 3296.864 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14487 ave 14487 max 14487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791574 ave 791574 max 791574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791574 Ave neighs/atom = 523.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7738681 -8.9795918 -30.046032) to (7.7738681 8.9795918 30.046032) with tilt (-0.037259752 0.19608112 -0.58408172) triclinic box = (-7.7738681 -8.9818311 -30.046032) to (7.7738681 8.9818311 30.046032) with tilt (-0.037259752 0.19608112 -0.58408172) triclinic box = (-7.7738681 -8.9818311 -30.053525) to (7.7738681 8.9818311 30.053525) with tilt (-0.037259752 0.19608112 -0.58408172) triclinic box = (-7.7738681 -8.9818311 -30.053525) to (7.7738681 8.9818311 30.053525) with tilt (-0.037269044 0.19608112 -0.58408172) triclinic box = (-7.7738681 -8.9818311 -30.053525) to (7.7738681 8.9818311 30.053525) with tilt (-0.037269044 0.19613002 -0.58408172) triclinic box = (-7.7738681 -8.9818311 -30.053525) to (7.7738681 8.9818311 30.053525) with tilt (-0.037269044 0.19613002 -0.58422737) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027113 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032546308 estimated relative force accuracy = 9.8012241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.17063773 -7.0801473 -20869.18 -21572.695 -23278.101 -237.41123 -1197.8294 3401.3543 -163.27208 -20596.279 -21290.594 -22973.699 -234.30667 -1182.1657 3356.8757 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790980 ave 790980 max 790980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790980 Ave neighs/atom = 523.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7758063 -8.9818311 -30.053525) to (7.7758063 8.9818311 30.053525) with tilt (-0.037269044 0.19613002 -0.58422737) triclinic box = (-7.7758063 -8.9840704 -30.053525) to (7.7758063 8.9840704 30.053525) with tilt (-0.037269044 0.19613002 -0.58422737) triclinic box = (-7.7758063 -8.9840704 -30.061018) to (7.7758063 8.9840704 30.061018) with tilt (-0.037269044 0.19613002 -0.58422737) triclinic box = (-7.7758063 -8.9840704 -30.061018) to (7.7758063 8.9840704 30.061018) with tilt (-0.037278336 0.19613002 -0.58422737) triclinic box = (-7.7758063 -8.9840704 -30.061018) to (7.7758063 8.9840704 30.061018) with tilt (-0.037278336 0.19617892 -0.58422737) triclinic box = (-7.7758063 -8.9840704 -30.061018) to (7.7758063 8.9840704 30.061018) with tilt (-0.037278336 0.19617892 -0.58437303) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025803 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569459 estimated relative force accuracy = 9.8081958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.18615771 -7.0800286 -22732.442 -23475.554 -24996.859 -272.63865 -1167.723 3462.0484 -163.26934 -22435.176 -23168.57 -24669.982 -269.07342 -1152.453 3416.7761 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14447 ave 14447 max 14447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790470 ave 790470 max 790470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790470 Ave neighs/atom = 522.79762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7777444 -8.9840704 -30.061018) to (7.7777444 8.9840704 30.061018) with tilt (-0.037278336 0.19617892 -0.58437303) triclinic box = (-7.7777444 -8.9863097 -30.061018) to (7.7777444 8.9863097 30.061018) with tilt (-0.037278336 0.19617892 -0.58437303) triclinic box = (-7.7777444 -8.9863097 -30.06851) to (7.7777444 8.9863097 30.06851) with tilt (-0.037278336 0.19617892 -0.58437303) triclinic box = (-7.7777444 -8.9863097 -30.06851) to (7.7777444 8.9863097 30.06851) with tilt (-0.037287628 0.19617892 -0.58437303) triclinic box = (-7.7777444 -8.9863097 -30.06851) to (7.7777444 8.9863097 30.06851) with tilt (-0.037287628 0.19622782 -0.58437303) triclinic box = (-7.7777444 -8.9863097 -30.06851) to (7.7777444 8.9863097 30.06851) with tilt (-0.037287628 0.19622782 -0.58451868) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024493 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592622 estimated relative force accuracy = 9.8151713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.20168062 -7.0799005 -24593.757 -25376.56 -26713.986 -307.90651 -1137.7021 3522.6184 -163.26639 -24272.151 -25044.717 -26364.654 -303.88009 -1122.8247 3476.554 Loop time of 1.032e-06 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.032e-06 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789864 ave 789864 max 789864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789864 Ave neighs/atom = 522.39683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7796826 -8.9863097 -30.06851) to (7.7796826 8.9863097 30.06851) with tilt (-0.037287628 0.19622782 -0.58451868) triclinic box = (-7.7796826 -8.988549 -30.06851) to (7.7796826 8.988549 30.06851) with tilt (-0.037287628 0.19622782 -0.58451868) triclinic box = (-7.7796826 -8.988549 -30.076003) to (7.7796826 8.988549 30.076003) with tilt (-0.037287628 0.19622782 -0.58451868) triclinic box = (-7.7796826 -8.988549 -30.076003) to (7.7796826 8.988549 30.076003) with tilt (-0.037296919 0.19622782 -0.58451868) triclinic box = (-7.7796826 -8.988549 -30.076003) to (7.7796826 8.988549 30.076003) with tilt (-0.037296919 0.19627672 -0.58451868) triclinic box = (-7.7796826 -8.988549 -30.076003) to (7.7796826 8.988549 30.076003) with tilt (-0.037296919 0.19627672 -0.58466434) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023183 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032615798 estimated relative force accuracy = 9.8221506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.21720534 -7.0797627 -26453.087 -27275.616 -28429.121 -343.10105 -1107.6364 3583.1159 -163.26321 -26107.167 -26918.94 -28057.361 -338.61441 -1093.1521 3536.2605 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14442 ave 14442 max 14442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789192 ave 789192 max 789192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789192 Ave neighs/atom = 521.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7816207 -8.988549 -30.076003) to (7.7816207 8.988549 30.076003) with tilt (-0.037296919 0.19627672 -0.58466434) triclinic box = (-7.7816207 -8.9907883 -30.076003) to (7.7816207 8.9907883 30.076003) with tilt (-0.037296919 0.19627672 -0.58466434) triclinic box = (-7.7816207 -8.9907883 -30.083496) to (7.7816207 8.9907883 30.083496) with tilt (-0.037296919 0.19627672 -0.58466434) triclinic box = (-7.7816207 -8.9907883 -30.083496) to (7.7816207 8.9907883 30.083496) with tilt (-0.037306211 0.19627672 -0.58466434) triclinic box = (-7.7816207 -8.9907883 -30.083496) to (7.7816207 8.9907883 30.083496) with tilt (-0.037306211 0.19632561 -0.58466434) triclinic box = (-7.7816207 -8.9907883 -30.083496) to (7.7816207 8.9907883 30.083496) with tilt (-0.037306211 0.19632561 -0.58481) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021874 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032638986 estimated relative force accuracy = 9.8291336e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.23273044 -7.0796152 -28310.401 -29172.504 -30142.27 -378.2476 -1077.6521 3643.6117 -163.25981 -27940.194 -28791.023 -29748.108 -373.30135 -1063.5599 3595.9651 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788718 ave 788718 max 788718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788718 Ave neighs/atom = 521.63889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7835588 -8.9907883 -30.083496) to (7.7835588 8.9907883 30.083496) with tilt (-0.037306211 0.19632561 -0.58481) triclinic box = (-7.7835588 -8.9930276 -30.083496) to (7.7835588 8.9930276 30.083496) with tilt (-0.037306211 0.19632561 -0.58481) triclinic box = (-7.7835588 -8.9930276 -30.090989) to (7.7835588 8.9930276 30.090989) with tilt (-0.037306211 0.19632561 -0.58481) triclinic box = (-7.7835588 -8.9930276 -30.090989) to (7.7835588 8.9930276 30.090989) with tilt (-0.037315503 0.19632561 -0.58481) triclinic box = (-7.7835588 -8.9930276 -30.090989) to (7.7835588 8.9930276 30.090989) with tilt (-0.037315503 0.19637451 -0.58481) triclinic box = (-7.7835588 -8.9930276 -30.090989) to (7.7835588 8.9930276 30.090989) with tilt (-0.037315503 0.19637451 -0.58495565) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020564 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662186 estimated relative force accuracy = 9.8361204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.24825839 -7.0794585 -30165.749 -31067.375 -31853.718 -413.38288 -1047.7183 3704.0329 -163.25619 -29771.279 -30661.115 -31437.176 -407.97718 -1034.0175 3655.5962 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788166 ave 788166 max 788166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788166 Ave neighs/atom = 521.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.785497 -8.9930276 -30.090989) to (7.785497 8.9930276 30.090989) with tilt (-0.037315503 0.19637451 -0.58495565) triclinic box = (-7.785497 -8.9952669 -30.090989) to (7.785497 8.9952669 30.090989) with tilt (-0.037315503 0.19637451 -0.58495565) triclinic box = (-7.785497 -8.9952669 -30.098482) to (7.785497 8.9952669 30.098482) with tilt (-0.037315503 0.19637451 -0.58495565) triclinic box = (-7.785497 -8.9952669 -30.098482) to (7.785497 8.9952669 30.098482) with tilt (-0.037324794 0.19637451 -0.58495565) triclinic box = (-7.785497 -8.9952669 -30.098482) to (7.785497 8.9952669 30.098482) with tilt (-0.037324794 0.19642341 -0.58495565) triclinic box = (-7.785497 -8.9952669 -30.098482) to (7.785497 8.9952669 30.098482) with tilt (-0.037324794 0.19642341 -0.58510131) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019255 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000326854 estimated relative force accuracy = 9.843111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.26378546 -7.0792921 -32019.075 -32960.098 -33563.266 -448.45594 -1017.804 3764.34 -163.25236 -31600.37 -32529.088 -33124.368 -442.5916 -1004.4945 3715.1147 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787584 ave 787584 max 787584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787584 Ave neighs/atom = 520.88889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7874351 -8.9952669 -30.098482) to (7.7874351 8.9952669 30.098482) with tilt (-0.037324794 0.19642341 -0.58510131) triclinic box = (-7.7874351 -8.9975062 -30.098482) to (7.7874351 8.9975062 30.098482) with tilt (-0.037324794 0.19642341 -0.58510131) triclinic box = (-7.7874351 -8.9975062 -30.105974) to (7.7874351 8.9975062 30.105974) with tilt (-0.037324794 0.19642341 -0.58510131) triclinic box = (-7.7874351 -8.9975062 -30.105974) to (7.7874351 8.9975062 30.105974) with tilt (-0.037334086 0.19642341 -0.58510131) triclinic box = (-7.7874351 -8.9975062 -30.105974) to (7.7874351 8.9975062 30.105974) with tilt (-0.037334086 0.19647231 -0.58510131) triclinic box = (-7.7874351 -8.9975062 -30.105974) to (7.7874351 8.9975062 30.105974) with tilt (-0.037334086 0.19647231 -0.58524697) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017946 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708626 estimated relative force accuracy = 9.8501054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.27931529 -7.0791156 -33870.264 -34850.961 -35270.817 -483.47117 -987.98471 3824.6411 -163.24829 -33427.352 -34395.224 -34809.59 -477.14895 -975.0651 3774.6273 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786786 ave 786786 max 786786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786786 Ave neighs/atom = 520.36111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7893732 -8.9975062 -30.105974) to (7.7893732 8.9975062 30.105974) with tilt (-0.037334086 0.19647231 -0.58524697) triclinic box = (-7.7893732 -8.9997455 -30.105974) to (7.7893732 8.9997455 30.105974) with tilt (-0.037334086 0.19647231 -0.58524697) triclinic box = (-7.7893732 -8.9997455 -30.113467) to (7.7893732 8.9997455 30.113467) with tilt (-0.037334086 0.19647231 -0.58524697) triclinic box = (-7.7893732 -8.9997455 -30.113467) to (7.7893732 8.9997455 30.113467) with tilt (-0.037343378 0.19647231 -0.58524697) triclinic box = (-7.7893732 -8.9997455 -30.113467) to (7.7893732 8.9997455 30.113467) with tilt (-0.037343378 0.19652121 -0.58524697) triclinic box = (-7.7893732 -8.9997455 -30.113467) to (7.7893732 8.9997455 30.113467) with tilt (-0.037343378 0.19652121 -0.58539262) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016638 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032731864 estimated relative force accuracy = 9.8571036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.29484786 -7.0789303 -35719.722 -36740.054 -36976.662 -518.52726 -958.19818 3884.8532 -163.24401 -35252.625 -36259.614 -36493.128 -511.74662 -945.66808 3834.052 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786090 ave 786090 max 786090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786090 Ave neighs/atom = 519.90079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7913114 -8.9997455 -30.113467) to (7.7913114 8.9997455 30.113467) with tilt (-0.037343378 0.19652121 -0.58539262) triclinic box = (-7.7913114 -9.0019848 -30.113467) to (7.7913114 9.0019848 30.113467) with tilt (-0.037343378 0.19652121 -0.58539262) triclinic box = (-7.7913114 -9.0019848 -30.12096) to (7.7913114 9.0019848 30.12096) with tilt (-0.037343378 0.19652121 -0.58539262) triclinic box = (-7.7913114 -9.0019848 -30.12096) to (7.7913114 9.0019848 30.12096) with tilt (-0.03735267 0.19652121 -0.58539262) triclinic box = (-7.7913114 -9.0019848 -30.12096) to (7.7913114 9.0019848 30.12096) with tilt (-0.03735267 0.1965701 -0.58539262) triclinic box = (-7.7913114 -9.0019848 -30.12096) to (7.7913114 9.0019848 30.12096) with tilt (-0.03735267 0.1965701 -0.58553828) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015329 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032755115 estimated relative force accuracy = 9.8641055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21103 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0.31038169 -7.0787351 -37567.007 -38626.89 -38680.441 -553.58636 -928.33355 3944.9752 -163.23951 -37075.754 -38121.777 -38174.627 -546.34726 -916.19398 3893.3878 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785292 ave 785292 max 785292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785292 Ave neighs/atom = 519.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 184.9124225937724475 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7506105 -9.0019848 -30.12096) to (7.7506105 9.0019848 30.12096) with tilt (-0.03735267 0.1965701 -0.58553828) triclinic box = (-7.7506105 -8.9549595 -30.12096) to (7.7506105 8.9549595 30.12096) with tilt (-0.03735267 0.1965701 -0.58553828) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.03735267 0.1965701 -0.58553828) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.1965701 -0.58553828) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.19554325 -0.58553828) triclinic box = (-7.7506105 -8.9549595 -29.963612) to (7.7506105 8.9549595 29.963612) with tilt (-0.037157544 0.19554325 -0.5824795) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042852 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003226948 estimated relative force accuracy = 9.7178579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21103 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21103 0 -7.0808292 1646.4355 1418.8384 -2503.1864 186.81813 -1561.4953 2668.0742 -163.2878 1624.9055 1400.2846 -2470.4529 184.37516 -1541.076 2633.1845 21136 0 -7.0808483 54.417637 63.66941 44.169467 -0.69667755 -261.05017 192.94552 -163.28824 53.706032 62.836822 43.591875 -0.68756728 -257.63649 190.42242 Loop time of 1.64527 on 1 procs for 33 steps with 1512 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 = -163.287802395665 -163.288242233936 -163.288242233936 Force two-norm initial, final = 822.9073 30.851683 Force max component initial, final = 599.42905 16.179753 Final line search alpha, max atom move = 1.4820171e-08 2.3978671e-07 Iterations, force evaluations = 33 52 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83378 | 0.83378 | 0.83378 | 0.0 | 50.68 Bond | 0.054932 | 0.054932 | 0.054932 | 0.0 | 3.34 Kspace | 0.27985 | 0.27985 | 0.27985 | 0.0 | 17.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.0003371 | 0.0003371 | 0.0003371 | 0.0 | 0.02 Other | | 0.4739 | | | 28.80 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14703 ave 14703 max 14703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797298 ave 797298 max 797298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797298 Ave neighs/atom = 527.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042026 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291179 estimated relative force accuracy = 9.7243926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 21136 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21136 0.046143895 -7.0808483 54.401992 61.63243 44.161143 -0.71296479 -261.06023 192.8707 -163.28824 53.690592 60.826479 43.583659 -0.70364154 -257.64642 190.34858 21298 0.00042809805 -7.0808679 -240.27846 -470.71816 -3648.4722 134.35077 -1333.164 2523.2479 -163.28869 -237.13641 -464.5627 -3600.7621 132.5939 -1315.7306 2490.2521 Loop time of 3.72697 on 1 procs for 162 steps with 1512 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 = -163.288242213689 -163.288693303424 -163.288693537536 Force two-norm initial, final = 27.195902 0.23012843 Force max component initial, final = 1.0641035 0.0098721755 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 162 163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7113 | 2.7113 | 2.7113 | 0.0 | 72.75 Bond | 0.15155 | 0.15155 | 0.15155 | 0.0 | 4.07 Kspace | 0.85112 | 0.85112 | 0.85112 | 0.0 | 22.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077775 | 0.0077775 | 0.0077775 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005198 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797370 ave 797370 max 797370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797370 Ave neighs/atom = 527.36111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-7.7140193 -8.9575494 -29.947362) to (7.7140193 8.9575494 29.947362) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7140193 -8.9127616 -29.947362) to (7.7140193 8.9127616 29.947362) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7140193 -8.9127616 -29.797625) to (7.7140193 8.9127616 29.797625) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7140193 -8.9127616 -29.797625) to (7.7140193 8.9127616 29.797625) with tilt (-0.03730581 0.16675376 -0.5305798) triclinic box = (-7.7140193 -8.9127616 -29.797625) to (7.7140193 8.9127616 29.797625) with tilt (-0.03730581 0.16591999 -0.5305798) triclinic box = (-7.7140193 -8.9127616 -29.797625) to (7.7140193 8.9127616 29.797625) with tilt (-0.03730581 0.16591999 -0.5279269) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068317 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031833598 estimated relative force accuracy = 9.5865934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.30976725 -7.0791208 37934.611 38507.901 31594.796 847.59606 -1941.0467 1276.6382 -163.2484 37438.55 38004.344 31181.639 836.51227 -1915.6641 1259.9439 Loop time of 8.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809292 ave 809292 max 809292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809292 Ave neighs/atom = 535.24603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7159575 -8.9127616 -29.797625) to (7.7159575 8.9127616 29.797625) with tilt (-0.03730581 0.16591999 -0.5279269) triclinic box = (-7.7159575 -8.915001 -29.797625) to (7.7159575 8.915001 29.797625) with tilt (-0.03730581 0.16591999 -0.5279269) triclinic box = (-7.7159575 -8.915001 -29.805112) to (7.7159575 8.915001 29.805112) with tilt (-0.03730581 0.16591999 -0.5279269) triclinic box = (-7.7159575 -8.915001 -29.805112) to (7.7159575 8.915001 29.805112) with tilt (-0.037315184 0.16591999 -0.5279269) triclinic box = (-7.7159575 -8.915001 -29.805112) to (7.7159575 8.915001 29.805112) with tilt (-0.037315184 0.16596168 -0.5279269) triclinic box = (-7.7159575 -8.915001 -29.805112) to (7.7159575 8.915001 29.805112) with tilt (-0.037315184 0.16596168 -0.52805955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067001 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031856358 estimated relative force accuracy = 9.5934476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.29429499 -7.0792988 36005.965 36539.133 29814.071 811.79086 -1910.359 1339.5429 -163.25251 35535.124 36061.32 29424.2 801.17529 -1885.3777 1322.0261 Loop time of 7.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14800 ave 14800 max 14800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808476 ave 808476 max 808476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808476 Ave neighs/atom = 534.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7178957 -8.915001 -29.805112) to (7.7178957 8.915001 29.805112) with tilt (-0.037315184 0.16596168 -0.52805955) triclinic box = (-7.7178957 -8.9172404 -29.805112) to (7.7178957 8.9172404 29.805112) with tilt (-0.037315184 0.16596168 -0.52805955) triclinic box = (-7.7178957 -8.9172404 -29.812599) to (7.7178957 8.9172404 29.812599) with tilt (-0.037315184 0.16596168 -0.52805955) triclinic box = (-7.7178957 -8.9172404 -29.812599) to (7.7178957 8.9172404 29.812599) with tilt (-0.037324557 0.16596168 -0.52805955) triclinic box = (-7.7178957 -8.9172404 -29.812599) to (7.7178957 8.9172404 29.812599) with tilt (-0.037324557 0.16600337 -0.52805955) triclinic box = (-7.7178957 -8.9172404 -29.812599) to (7.7178957 8.9172404 29.812599) with tilt (-0.037324557 0.16600337 -0.52819219) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065684 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031879131 estimated relative force accuracy = 9.6003055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.27882095 -7.0794676 34079.513 34572.379 28035.108 775.98578 -1879.649 1402.4605 -163.2564 33633.865 34120.285 27668.501 765.83842 -1855.0694 1384.1209 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807780 ave 807780 max 807780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807780 Ave neighs/atom = 534.24603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7198339 -8.9172404 -29.812599) to (7.7198339 8.9172404 29.812599) with tilt (-0.037324557 0.16600337 -0.52819219) triclinic box = (-7.7198339 -8.9194798 -29.812599) to (7.7198339 8.9194798 29.812599) with tilt (-0.037324557 0.16600337 -0.52819219) triclinic box = (-7.7198339 -8.9194798 -29.820086) to (7.7198339 8.9194798 29.820086) with tilt (-0.037324557 0.16600337 -0.52819219) triclinic box = (-7.7198339 -8.9194798 -29.820086) to (7.7198339 8.9194798 29.820086) with tilt (-0.03733393 0.16600337 -0.52819219) triclinic box = (-7.7198339 -8.9194798 -29.820086) to (7.7198339 8.9194798 29.820086) with tilt (-0.03733393 0.16604506 -0.52819219) triclinic box = (-7.7198339 -8.9194798 -29.820086) to (7.7198339 8.9194798 29.820086) with tilt (-0.03733393 0.16604506 -0.52832484) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064368 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031901916 estimated relative force accuracy = 9.6071672e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.26334486 -7.0796271 32155.088 32607.716 26257.988 740.20366 -1848.9639 1465.2584 -163.26008 31734.605 32181.313 25914.62 730.52421 -1824.7855 1446.0976 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 293.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807222 ave 807222 max 807222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807222 Ave neighs/atom = 533.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7217721 -8.9194798 -29.820086) to (7.7217721 8.9194798 29.820086) with tilt (-0.03733393 0.16604506 -0.52832484) triclinic box = (-7.7217721 -8.9217192 -29.820086) to (7.7217721 8.9217192 29.820086) with tilt (-0.03733393 0.16604506 -0.52832484) triclinic box = (-7.7217721 -8.9217192 -29.827572) to (7.7217721 8.9217192 29.827572) with tilt (-0.03733393 0.16604506 -0.52832484) triclinic box = (-7.7217721 -8.9217192 -29.827572) to (7.7217721 8.9217192 29.827572) with tilt (-0.037343304 0.16604506 -0.52832484) triclinic box = (-7.7217721 -8.9217192 -29.827572) to (7.7217721 8.9217192 29.827572) with tilt (-0.037343304 0.16608675 -0.52832484) triclinic box = (-7.7217721 -8.9217192 -29.827572) to (7.7217721 8.9217192 29.827572) with tilt (-0.037343304 0.16608675 -0.52845748) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063052 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031924714 estimated relative force accuracy = 9.6140327e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.24786738 -7.0797763 30232.752 30645.189 24483.08 704.32902 -1818.3239 1528.0155 -163.26352 29837.406 30244.45 24162.921 695.1187 -1794.5462 1508.034 Loop time of 7.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806472 ave 806472 max 806472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806472 Ave neighs/atom = 533.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7237103 -8.9217192 -29.827572) to (7.7237103 8.9217192 29.827572) with tilt (-0.037343304 0.16608675 -0.52845748) triclinic box = (-7.7237103 -8.9239586 -29.827572) to (7.7237103 8.9239586 29.827572) with tilt (-0.037343304 0.16608675 -0.52845748) triclinic box = (-7.7237103 -8.9239586 -29.835059) to (7.7237103 8.9239586 29.835059) with tilt (-0.037343304 0.16608675 -0.52845748) triclinic box = (-7.7237103 -8.9239586 -29.835059) to (7.7237103 8.9239586 29.835059) with tilt (-0.037352677 0.16608675 -0.52845748) triclinic box = (-7.7237103 -8.9239586 -29.835059) to (7.7237103 8.9239586 29.835059) with tilt (-0.037352677 0.16612844 -0.52845748) triclinic box = (-7.7237103 -8.9239586 -29.835059) to (7.7237103 8.9239586 29.835059) with tilt (-0.037352677 0.16612844 -0.52859013) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061737 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031947524 estimated relative force accuracy = 9.6209019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.23238821 -7.0799163 28312.483 28684.752 22710.199 668.54394 -1787.7504 1590.6022 -163.26675 27942.249 28309.649 22413.223 659.80157 -1764.3724 1569.8023 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805926 ave 805926 max 805926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805926 Ave neighs/atom = 533.01984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7256485 -8.9239586 -29.835059) to (7.7256485 8.9239586 29.835059) with tilt (-0.037352677 0.16612844 -0.52859013) triclinic box = (-7.7256485 -8.926198 -29.835059) to (7.7256485 8.926198 29.835059) with tilt (-0.037352677 0.16612844 -0.52859013) triclinic box = (-7.7256485 -8.926198 -29.842546) to (7.7256485 8.926198 29.842546) with tilt (-0.037352677 0.16612844 -0.52859013) triclinic box = (-7.7256485 -8.926198 -29.842546) to (7.7256485 8.926198 29.842546) with tilt (-0.03736205 0.16612844 -0.52859013) triclinic box = (-7.7256485 -8.926198 -29.842546) to (7.7256485 8.926198 29.842546) with tilt (-0.03736205 0.16617012 -0.52859013) triclinic box = (-7.7256485 -8.926198 -29.842546) to (7.7256485 8.926198 29.842546) with tilt (-0.03736205 0.16617012 -0.52872277) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060421 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031970346 estimated relative force accuracy = 9.6277749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.21690932 -7.0800468 26394.383 26726.439 20939.236 632.74007 -1757.2798 1653.1842 -163.26976 26049.231 26376.945 20665.419 624.46589 -1734.3003 1631.5659 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805368 ave 805368 max 805368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805368 Ave neighs/atom = 532.65079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7275867 -8.926198 -29.842546) to (7.7275867 8.926198 29.842546) with tilt (-0.03736205 0.16617012 -0.52872277) triclinic box = (-7.7275867 -8.9284374 -29.842546) to (7.7275867 8.9284374 29.842546) with tilt (-0.03736205 0.16617012 -0.52872277) triclinic box = (-7.7275867 -8.9284374 -29.850033) to (7.7275867 8.9284374 29.850033) with tilt (-0.03736205 0.16617012 -0.52872277) triclinic box = (-7.7275867 -8.9284374 -29.850033) to (7.7275867 8.9284374 29.850033) with tilt (-0.037371424 0.16617012 -0.52872277) triclinic box = (-7.7275867 -8.9284374 -29.850033) to (7.7275867 8.9284374 29.850033) with tilt (-0.037371424 0.16621181 -0.52872277) triclinic box = (-7.7275867 -8.9284374 -29.850033) to (7.7275867 8.9284374 29.850033) with tilt (-0.037371424 0.16621181 -0.52885542) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059106 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031993182 estimated relative force accuracy = 9.6346516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.20142669 -7.0801679 24478.227 24770.132 19170.202 597.00048 -1726.706 1715.6613 -163.27255 24158.131 24446.219 18919.519 589.19366 -1704.1263 1693.2261 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804858 ave 804858 max 804858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804858 Ave neighs/atom = 532.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7295249 -8.9284374 -29.850033) to (7.7295249 8.9284374 29.850033) with tilt (-0.037371424 0.16621181 -0.52885542) triclinic box = (-7.7295249 -8.9306767 -29.850033) to (7.7295249 8.9306767 29.850033) with tilt (-0.037371424 0.16621181 -0.52885542) triclinic box = (-7.7295249 -8.9306767 -29.85752) to (7.7295249 8.9306767 29.85752) with tilt (-0.037371424 0.16621181 -0.52885542) triclinic box = (-7.7295249 -8.9306767 -29.85752) to (7.7295249 8.9306767 29.85752) with tilt (-0.037380797 0.16621181 -0.52885542) triclinic box = (-7.7295249 -8.9306767 -29.85752) to (7.7295249 8.9306767 29.85752) with tilt (-0.037380797 0.1662535 -0.52885542) triclinic box = (-7.7295249 -8.9306767 -29.85752) to (7.7295249 8.9306767 29.85752) with tilt (-0.037380797 0.1662535 -0.52898806) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057791 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032016029 estimated relative force accuracy = 9.6415322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.18594269 -7.0802792 22564.209 22815.91 17403.095 561.25973 -1696.2846 1778.1628 -163.27512 22269.143 22517.552 17175.519 553.92029 -1674.1028 1754.9102 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804096 ave 804096 max 804096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804096 Ave neighs/atom = 531.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7314631 -8.9306767 -29.85752) to (7.7314631 8.9306767 29.85752) with tilt (-0.037380797 0.1662535 -0.52898806) triclinic box = (-7.7314631 -8.9329161 -29.85752) to (7.7314631 8.9329161 29.85752) with tilt (-0.037380797 0.1662535 -0.52898806) triclinic box = (-7.7314631 -8.9329161 -29.865007) to (7.7314631 8.9329161 29.865007) with tilt (-0.037380797 0.1662535 -0.52898806) triclinic box = (-7.7314631 -8.9329161 -29.865007) to (7.7314631 8.9329161 29.865007) with tilt (-0.03739017 0.1662535 -0.52898806) triclinic box = (-7.7314631 -8.9329161 -29.865007) to (7.7314631 8.9329161 29.865007) with tilt (-0.03739017 0.16629519 -0.52898806) triclinic box = (-7.7314631 -8.9329161 -29.865007) to (7.7314631 8.9329161 29.865007) with tilt (-0.03739017 0.16629519 -0.52912071) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056476 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003203889 estimated relative force accuracy = 9.6484165e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.17045709 -7.0803807 20652.276 20864.032 15637.932 525.46015 -1665.7884 1840.5398 -163.27746 20382.211 20591.198 15433.439 518.58884 -1644.0054 1816.4716 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803376 ave 803376 max 803376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803376 Ave neighs/atom = 531.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7334013 -8.9329161 -29.865007) to (7.7334013 8.9329161 29.865007) with tilt (-0.03739017 0.16629519 -0.52912071) triclinic box = (-7.7334013 -8.9351555 -29.865007) to (7.7334013 8.9351555 29.865007) with tilt (-0.03739017 0.16629519 -0.52912071) triclinic box = (-7.7334013 -8.9351555 -29.872493) to (7.7334013 8.9351555 29.872493) with tilt (-0.03739017 0.16629519 -0.52912071) triclinic box = (-7.7334013 -8.9351555 -29.872493) to (7.7334013 8.9351555 29.872493) with tilt (-0.037399544 0.16629519 -0.52912071) triclinic box = (-7.7334013 -8.9351555 -29.872493) to (7.7334013 8.9351555 29.872493) with tilt (-0.037399544 0.16633688 -0.52912071) triclinic box = (-7.7334013 -8.9351555 -29.872493) to (7.7334013 8.9351555 29.872493) with tilt (-0.037399544 0.16633688 -0.52925335) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055161 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032061762 estimated relative force accuracy = 9.6553045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.1549694 -7.0804732 18742.536 18914.005 13874.729 489.77525 -1635.4423 1902.949 -163.27959 18497.445 18666.672 13693.293 483.37059 -1614.056 1878.0646 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802800 ave 802800 max 802800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802800 Ave neighs/atom = 530.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7353395 -8.9351555 -29.872493) to (7.7353395 8.9351555 29.872493) with tilt (-0.037399544 0.16633688 -0.52925335) triclinic box = (-7.7353395 -8.9373949 -29.872493) to (7.7353395 8.9373949 29.872493) with tilt (-0.037399544 0.16633688 -0.52925335) triclinic box = (-7.7353395 -8.9373949 -29.87998) to (7.7353395 8.9373949 29.87998) with tilt (-0.037399544 0.16633688 -0.52925335) triclinic box = (-7.7353395 -8.9373949 -29.87998) to (7.7353395 8.9373949 29.87998) with tilt (-0.037408917 0.16633688 -0.52925335) triclinic box = (-7.7353395 -8.9373949 -29.87998) to (7.7353395 8.9373949 29.87998) with tilt (-0.037408917 0.16637857 -0.52925335) triclinic box = (-7.7353395 -8.9373949 -29.87998) to (7.7353395 8.9373949 29.87998) with tilt (-0.037408917 0.16637857 -0.529386) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053847 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032084648 estimated relative force accuracy = 9.6621964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.1394801 -7.0805558 16834.806 16966.261 12113.607 453.94596 -1605.0687 1965.3504 -163.2815 16614.662 16744.397 11955.201 448.00983 -1584.0796 1939.65 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802254 ave 802254 max 802254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802254 Ave neighs/atom = 530.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7372777 -8.9373949 -29.87998) to (7.7372777 8.9373949 29.87998) with tilt (-0.037408917 0.16637857 -0.529386) triclinic box = (-7.7372777 -8.9396343 -29.87998) to (7.7372777 8.9396343 29.87998) with tilt (-0.037408917 0.16637857 -0.529386) triclinic box = (-7.7372777 -8.9396343 -29.887467) to (7.7372777 8.9396343 29.887467) with tilt (-0.037408917 0.16637857 -0.529386) triclinic box = (-7.7372777 -8.9396343 -29.887467) to (7.7372777 8.9396343 29.887467) with tilt (-0.03741829 0.16637857 -0.529386) triclinic box = (-7.7372777 -8.9396343 -29.887467) to (7.7372777 8.9396343 29.887467) with tilt (-0.03741829 0.16642025 -0.529386) triclinic box = (-7.7372777 -8.9396343 -29.887467) to (7.7372777 8.9396343 29.887467) with tilt (-0.03741829 0.16642025 -0.52951864) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052532 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032107546 estimated relative force accuracy = 9.669092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.12398961 -7.0806285 14929.367 15020.689 10354.55 418.16217 -1574.6617 2027.6148 -163.28317 14734.139 14824.267 10219.146 412.69398 -1554.0703 2001.1002 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801702 ave 801702 max 801702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801702 Ave neighs/atom = 530.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7392159 -8.9396343 -29.887467) to (7.7392159 8.9396343 29.887467) with tilt (-0.03741829 0.16642025 -0.52951864) triclinic box = (-7.7392159 -8.9418737 -29.887467) to (7.7392159 8.9418737 29.887467) with tilt (-0.03741829 0.16642025 -0.52951864) triclinic box = (-7.7392159 -8.9418737 -29.894954) to (7.7392159 8.9418737 29.894954) with tilt (-0.03741829 0.16642025 -0.52951864) triclinic box = (-7.7392159 -8.9418737 -29.894954) to (7.7392159 8.9418737 29.894954) with tilt (-0.037427664 0.16642025 -0.52951864) triclinic box = (-7.7392159 -8.9418737 -29.894954) to (7.7392159 8.9418737 29.894954) with tilt (-0.037427664 0.16646194 -0.52951864) triclinic box = (-7.7392159 -8.9418737 -29.894954) to (7.7392159 8.9418737 29.894954) with tilt (-0.037427664 0.16646194 -0.52965129) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051218 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032130456 estimated relative force accuracy = 9.6759914e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.10849633 -7.0806916 13025.919 13077.054 8597.361 382.52986 -1544.3371 2089.7494 -163.28463 12855.582 12906.048 8484.9356 377.52762 -1524.1422 2062.4223 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801222 ave 801222 max 801222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801222 Ave neighs/atom = 529.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7411541 -8.9418737 -29.894954) to (7.7411541 8.9418737 29.894954) with tilt (-0.037427664 0.16646194 -0.52965129) triclinic box = (-7.7411541 -8.9441131 -29.894954) to (7.7411541 8.9441131 29.894954) with tilt (-0.037427664 0.16646194 -0.52965129) triclinic box = (-7.7411541 -8.9441131 -29.902441) to (7.7411541 8.9441131 29.902441) with tilt (-0.037427664 0.16646194 -0.52965129) triclinic box = (-7.7411541 -8.9441131 -29.902441) to (7.7411541 8.9441131 29.902441) with tilt (-0.037437037 0.16646194 -0.52965129) triclinic box = (-7.7411541 -8.9441131 -29.902441) to (7.7411541 8.9441131 29.902441) with tilt (-0.037437037 0.16650363 -0.52965129) triclinic box = (-7.7411541 -8.9441131 -29.902441) to (7.7411541 8.9441131 29.902441) with tilt (-0.037437037 0.16650363 -0.52978393) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049904 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032153379 estimated relative force accuracy = 9.6828945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.093004298 -7.0807458 11124.345 11135.412 6842.0678 347.03499 -1514.1063 2151.8341 -163.28588 10978.875 10989.797 6752.5959 342.4969 -1494.3068 2123.6951 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 atoms 447.1% 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800460 ave 800460 max 800460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800460 Ave neighs/atom = 529.40476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7430923 -8.9441131 -29.902441) to (7.7430923 8.9441131 29.902441) with tilt (-0.037437037 0.16650363 -0.52978393) triclinic box = (-7.7430923 -8.9463525 -29.902441) to (7.7430923 8.9463525 29.902441) with tilt (-0.037437037 0.16650363 -0.52978393) triclinic box = (-7.7430923 -8.9463525 -29.909928) to (7.7430923 8.9463525 29.909928) with tilt (-0.037437037 0.16650363 -0.52978393) triclinic box = (-7.7430923 -8.9463525 -29.909928) to (7.7430923 8.9463525 29.909928) with tilt (-0.03744641 0.16650363 -0.52978393) triclinic box = (-7.7430923 -8.9463525 -29.909928) to (7.7430923 8.9463525 29.909928) with tilt (-0.03744641 0.16654532 -0.52978393) triclinic box = (-7.7430923 -8.9463525 -29.909928) to (7.7430923 8.9463525 29.909928) with tilt (-0.03744641 0.16654532 -0.52991658) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048591 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032176314 estimated relative force accuracy = 9.6898014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.077508472 -7.0807902 9224.8038 9195.973 5088.7501 311.61619 -1483.824 2213.8574 -163.2869 9104.1735 9075.7197 5022.2059 307.54127 -1464.4204 2184.9074 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799758 ave 799758 max 799758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799758 Ave neighs/atom = 528.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7450305 -8.9463525 -29.909928) to (7.7450305 8.9463525 29.909928) with tilt (-0.03744641 0.16654532 -0.52991658) triclinic box = (-7.7450305 -8.9485918 -29.909928) to (7.7450305 8.9485918 29.909928) with tilt (-0.03744641 0.16654532 -0.52991658) triclinic box = (-7.7450305 -8.9485918 -29.917414) to (7.7450305 8.9485918 29.917414) with tilt (-0.03744641 0.16654532 -0.52991658) triclinic box = (-7.7450305 -8.9485918 -29.917414) to (7.7450305 8.9485918 29.917414) with tilt (-0.037455784 0.16654532 -0.52991658) triclinic box = (-7.7450305 -8.9485918 -29.917414) to (7.7450305 8.9485918 29.917414) with tilt (-0.037455784 0.16658701 -0.52991658) triclinic box = (-7.7450305 -8.9485918 -29.917414) to (7.7450305 8.9485918 29.917414) with tilt (-0.037455784 0.16658701 -0.53004922) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047277 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032199262 estimated relative force accuracy = 9.6967121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.062010775 -7.0808248 7327.4191 7258.5994 3337.5098 276.08501 -1453.5293 2275.856 -163.2877 7231.6004 7163.6807 3293.8661 272.47472 -1434.5219 2246.0952 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799122 ave 799122 max 799122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799122 Ave neighs/atom = 528.51984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7469687 -8.9485918 -29.917414) to (7.7469687 8.9485918 29.917414) with tilt (-0.037455784 0.16658701 -0.53004922) triclinic box = (-7.7469687 -8.9508312 -29.917414) to (7.7469687 8.9508312 29.917414) with tilt (-0.037455784 0.16658701 -0.53004922) triclinic box = (-7.7469687 -8.9508312 -29.924901) to (7.7469687 8.9508312 29.924901) with tilt (-0.037455784 0.16658701 -0.53004922) triclinic box = (-7.7469687 -8.9508312 -29.924901) to (7.7469687 8.9508312 29.924901) with tilt (-0.037465157 0.16658701 -0.53004922) triclinic box = (-7.7469687 -8.9508312 -29.924901) to (7.7469687 8.9508312 29.924901) with tilt (-0.037465157 0.1666287 -0.53004922) triclinic box = (-7.7469687 -8.9508312 -29.924901) to (7.7469687 8.9508312 29.924901) with tilt (-0.037465157 0.1666287 -0.53018187) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045964 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032222222 estimated relative force accuracy = 9.7036266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.046511556 -7.08085 5432.2068 5323.2165 1588.0733 240.68115 -1423.3041 2337.8386 -163.28828 5361.1713 5253.6062 1567.3065 237.53383 -1404.692 2307.2674 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798630 ave 798630 max 798630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798630 Ave neighs/atom = 528.19444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7489068 -8.9508312 -29.924901) to (7.7489068 8.9508312 29.924901) with tilt (-0.037465157 0.1666287 -0.53018187) triclinic box = (-7.7489068 -8.9530706 -29.924901) to (7.7489068 8.9530706 29.924901) with tilt (-0.037465157 0.1666287 -0.53018187) triclinic box = (-7.7489068 -8.9530706 -29.932388) to (7.7489068 8.9530706 29.932388) with tilt (-0.037465157 0.1666287 -0.53018187) triclinic box = (-7.7489068 -8.9530706 -29.932388) to (7.7489068 8.9530706 29.932388) with tilt (-0.03747453 0.1666287 -0.53018187) triclinic box = (-7.7489068 -8.9530706 -29.932388) to (7.7489068 8.9530706 29.932388) with tilt (-0.03747453 0.16667039 -0.53018187) triclinic box = (-7.7489068 -8.9530706 -29.932388) to (7.7489068 8.9530706 29.932388) with tilt (-0.03747453 0.16667039 -0.53031451) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044651 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032245195 estimated relative force accuracy = 9.7105448e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.031010895 -7.0808658 3539.3832 3389.8426 -159.39103 205.17376 -1393.2842 2399.7228 -163.28865 3493.0996 3345.5145 -157.30672 202.49075 -1375.0646 2368.3423 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798156 ave 798156 max 798156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798156 Ave neighs/atom = 527.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.750845 -8.9530706 -29.932388) to (7.750845 8.9530706 29.932388) with tilt (-0.03747453 0.16667039 -0.53031451) triclinic box = (-7.750845 -8.95531 -29.932388) to (7.750845 8.95531 29.932388) with tilt (-0.03747453 0.16667039 -0.53031451) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.03747453 0.16667039 -0.53031451) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16667039 -0.53031451) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16671207 -0.53031451) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16671207 -0.53044716) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043338 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032268181 estimated relative force accuracy = 9.7174668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.015509325 -7.0808713 1648.6972 1458.6631 -1904.8752 169.69801 -1363.2376 2461.5192 -163.28877 1627.1377 1439.5886 -1879.9656 167.47892 -1345.4109 2429.3306 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797772 ave 797772 max 797772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797772 Ave neighs/atom = 527.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7527832 -8.95531 -29.939875) to (7.7527832 8.95531 29.939875) with tilt (-0.037483904 0.16671207 -0.53044716) triclinic box = (-7.7527832 -8.9575494 -29.939875) to (7.7527832 8.9575494 29.939875) with tilt (-0.037483904 0.16671207 -0.53044716) triclinic box = (-7.7527832 -8.9575494 -29.947362) to (7.7527832 8.9575494 29.947362) with tilt (-0.037483904 0.16671207 -0.53044716) triclinic box = (-7.7527832 -8.9575494 -29.947362) to (7.7527832 8.9575494 29.947362) with tilt (-0.037493277 0.16671207 -0.53044716) triclinic box = (-7.7527832 -8.9575494 -29.947362) to (7.7527832 8.9575494 29.947362) with tilt (-0.037493277 0.16675376 -0.53044716) triclinic box = (-7.7527832 -8.9575494 -29.947362) to (7.7527832 8.9575494 29.947362) with tilt (-0.037493277 0.16675376 -0.5305798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042026 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291179 estimated relative force accuracy = 9.7243926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.00042809805 -7.0808679 -240.27846 -470.71816 -3648.4722 134.35077 -1333.164 2523.2479 -163.28869 -237.13641 -464.5627 -3600.7621 132.5939 -1315.7306 2490.2521 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 atoms 131.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797268 ave 797268 max 797268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797268 Ave neighs/atom = 527.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7547214 -8.9575494 -29.947362) to (7.7547214 8.9575494 29.947362) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7547214 -8.9597888 -29.947362) to (7.7547214 8.9597888 29.947362) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7547214 -8.9597888 -29.954849) to (7.7547214 8.9597888 29.954849) with tilt (-0.037493277 0.16675376 -0.5305798) triclinic box = (-7.7547214 -8.9597888 -29.954849) to (7.7547214 8.9597888 29.954849) with tilt (-0.03750265 0.16675376 -0.5305798) triclinic box = (-7.7547214 -8.9597888 -29.954849) to (7.7547214 8.9597888 29.954849) with tilt (-0.03750265 0.16679545 -0.5305798) triclinic box = (-7.7547214 -8.9597888 -29.954849) to (7.7547214 8.9597888 29.954849) with tilt (-0.03750265 0.16679545 -0.53071245) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040713 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314189 estimated relative force accuracy = 9.7313221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.015514681 -7.0808555 -2127.4846 -2398.087 -5390.2717 99.019037 -1303.093 2584.9162 -163.28841 -2099.6641 -2366.7278 -5319.7845 97.724192 -1286.0528 2551.1139 Loop time of 9.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796884 ave 796884 max 796884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796884 Ave neighs/atom = 527.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7566596 -8.9597888 -29.954849) to (7.7566596 8.9597888 29.954849) with tilt (-0.03750265 0.16679545 -0.53071245) triclinic box = (-7.7566596 -8.9620282 -29.954849) to (7.7566596 8.9620282 29.954849) with tilt (-0.03750265 0.16679545 -0.53071245) triclinic box = (-7.7566596 -8.9620282 -29.962336) to (7.7566596 8.9620282 29.962336) with tilt (-0.03750265 0.16679545 -0.53071245) triclinic box = (-7.7566596 -8.9620282 -29.962336) to (7.7566596 8.9620282 29.962336) with tilt (-0.037512023 0.16679545 -0.53071245) triclinic box = (-7.7566596 -8.9620282 -29.962336) to (7.7566596 8.9620282 29.962336) with tilt (-0.037512023 0.16683714 -0.53071245) triclinic box = (-7.7566596 -8.9620282 -29.962336) to (7.7566596 8.9620282 29.962336) with tilt (-0.037512023 0.16683714 -0.53084509) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039401 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032337212 estimated relative force accuracy = 9.7382555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.031021398 -7.0808331 -4012.6054 -4323.1645 -7130.0478 63.867082 -1272.997 2646.6257 -163.28789 -3960.1336 -4266.6316 -7036.8101 63.031909 -1256.3504 2612.0164 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796362 ave 796362 max 796362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796362 Ave neighs/atom = 526.69444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7585978 -8.9620282 -29.962336) to (7.7585978 8.9620282 29.962336) with tilt (-0.037512023 0.16683714 -0.53084509) triclinic box = (-7.7585978 -8.9642676 -29.962336) to (7.7585978 8.9642676 29.962336) with tilt (-0.037512023 0.16683714 -0.53084509) triclinic box = (-7.7585978 -8.9642676 -29.969822) to (7.7585978 8.9642676 29.969822) with tilt (-0.037512023 0.16683714 -0.53084509) triclinic box = (-7.7585978 -8.9642676 -29.969822) to (7.7585978 8.9642676 29.969822) with tilt (-0.037521397 0.16683714 -0.53084509) triclinic box = (-7.7585978 -8.9642676 -29.969822) to (7.7585978 8.9642676 29.969822) with tilt (-0.037521397 0.16687883 -0.53084509) triclinic box = (-7.7585978 -8.9642676 -29.969822) to (7.7585978 8.9642676 29.969822) with tilt (-0.037521397 0.16687883 -0.53097774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038089 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032360248 estimated relative force accuracy = 9.7451925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.046530164 -7.0808013 -5895.8057 -6246.3322 -8867.8469 28.622129 -1242.9893 2708.2005 -163.28716 -5818.7078 -6164.6506 -8751.8845 28.247845 -1226.7351 2672.7861 Loop time of 7.52e-07 on 1 procs for 0 steps with 1512 atoms 266.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14687 ave 14687 max 14687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795756 ave 795756 max 795756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795756 Ave neighs/atom = 526.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.760536 -8.9642676 -29.969822) to (7.760536 8.9642676 29.969822) with tilt (-0.037521397 0.16687883 -0.53097774) triclinic box = (-7.760536 -8.9665069 -29.969822) to (7.760536 8.9665069 29.969822) with tilt (-0.037521397 0.16687883 -0.53097774) triclinic box = (-7.760536 -8.9665069 -29.977309) to (7.760536 8.9665069 29.977309) with tilt (-0.037521397 0.16687883 -0.53097774) triclinic box = (-7.760536 -8.9665069 -29.977309) to (7.760536 8.9665069 29.977309) with tilt (-0.03753077 0.16687883 -0.53097774) triclinic box = (-7.760536 -8.9665069 -29.977309) to (7.760536 8.9665069 29.977309) with tilt (-0.03753077 0.16692052 -0.53097774) triclinic box = (-7.760536 -8.9665069 -29.977309) to (7.760536 8.9665069 29.977309) with tilt (-0.03753077 0.16692052 -0.53111038) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036777 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032383296 estimated relative force accuracy = 9.7521334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.062040509 -7.0807601 -7776.9643 -8167.5186 -10603.816 -6.6169081 -1213.0124 2769.6596 -163.28621 -7675.267 -8060.7142 -10465.152 -6.5303806 -1197.1502 2733.4415 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795300 ave 795300 max 795300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795300 Ave neighs/atom = 525.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7624742 -8.9665069 -29.977309) to (7.7624742 8.9665069 29.977309) with tilt (-0.03753077 0.16692052 -0.53111038) triclinic box = (-7.7624742 -8.9687463 -29.977309) to (7.7624742 8.9687463 29.977309) with tilt (-0.03753077 0.16692052 -0.53111038) triclinic box = (-7.7624742 -8.9687463 -29.984796) to (7.7624742 8.9687463 29.984796) with tilt (-0.03753077 0.16692052 -0.53111038) triclinic box = (-7.7624742 -8.9687463 -29.984796) to (7.7624742 8.9687463 29.984796) with tilt (-0.037540143 0.16692052 -0.53111038) triclinic box = (-7.7624742 -8.9687463 -29.984796) to (7.7624742 8.9687463 29.984796) with tilt (-0.037540143 0.1669622 -0.53111038) triclinic box = (-7.7624742 -8.9687463 -29.984796) to (7.7624742 8.9687463 29.984796) with tilt (-0.037540143 0.1669622 -0.53124303) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035466 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032406357 estimated relative force accuracy = 9.7590781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.07755216 -7.0807092 -9656.1253 -10086.656 -12337.824 -41.788997 -1183.1166 2831.0617 -163.28504 -9529.8547 -9954.7552 -12176.486 -41.242533 -1167.6453 2794.0407 Loop time of 7.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794772 ave 794772 max 794772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794772 Ave neighs/atom = 525.64286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7644124 -8.9687463 -29.984796) to (7.7644124 8.9687463 29.984796) with tilt (-0.037540143 0.1669622 -0.53124303) triclinic box = (-7.7644124 -8.9709857 -29.984796) to (7.7644124 8.9709857 29.984796) with tilt (-0.037540143 0.1669622 -0.53124303) triclinic box = (-7.7644124 -8.9709857 -29.992283) to (7.7644124 8.9709857 29.992283) with tilt (-0.037540143 0.1669622 -0.53124303) triclinic box = (-7.7644124 -8.9709857 -29.992283) to (7.7644124 8.9709857 29.992283) with tilt (-0.037549517 0.1669622 -0.53124303) triclinic box = (-7.7644124 -8.9709857 -29.992283) to (7.7644124 8.9709857 29.992283) with tilt (-0.037549517 0.16700389 -0.53124303) triclinic box = (-7.7644124 -8.9709857 -29.992283) to (7.7644124 8.9709857 29.992283) with tilt (-0.037549517 0.16700389 -0.53137567) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034154 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003242943 estimated relative force accuracy = 9.7660265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.093065636 -7.0806482 -11532.959 -12003.465 -14069.795 -76.750336 -1153.1334 2892.4718 -163.28363 -11382.146 -11846.499 -13885.808 -75.746693 -1138.0542 2854.6477 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14627 ave 14627 max 14627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794220 ave 794220 max 794220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794220 Ave neighs/atom = 525.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7663506 -8.9709857 -29.992283) to (7.7663506 8.9709857 29.992283) with tilt (-0.037549517 0.16700389 -0.53137567) triclinic box = (-7.7663506 -8.9732251 -29.992283) to (7.7663506 8.9732251 29.992283) with tilt (-0.037549517 0.16700389 -0.53137567) triclinic box = (-7.7663506 -8.9732251 -29.99977) to (7.7663506 8.9732251 29.99977) with tilt (-0.037549517 0.16700389 -0.53137567) triclinic box = (-7.7663506 -8.9732251 -29.99977) to (7.7663506 8.9732251 29.99977) with tilt (-0.03755889 0.16700389 -0.53137567) triclinic box = (-7.7663506 -8.9732251 -29.99977) to (7.7663506 8.9732251 29.99977) with tilt (-0.03755889 0.16704558 -0.53137567) triclinic box = (-7.7663506 -8.9732251 -29.99977) to (7.7663506 8.9732251 29.99977) with tilt (-0.03755889 0.16704558 -0.53150832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032843 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032452516 estimated relative force accuracy = 9.7729787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.10857995 -7.0805782 -13408.069 -13918.569 -15799.889 -111.92917 -1123.239 2953.7544 -163.28201 -13232.736 -13736.559 -15593.278 -110.4655 -1108.5507 2915.129 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793764 ave 793764 max 793764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793764 Ave neighs/atom = 524.97619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7682888 -8.9732251 -29.99977) to (7.7682888 8.9732251 29.99977) with tilt (-0.03755889 0.16704558 -0.53150832) triclinic box = (-7.7682888 -8.9754645 -29.99977) to (7.7682888 8.9754645 29.99977) with tilt (-0.03755889 0.16704558 -0.53150832) triclinic box = (-7.7682888 -8.9754645 -30.007257) to (7.7682888 8.9754645 30.007257) with tilt (-0.03755889 0.16704558 -0.53150832) triclinic box = (-7.7682888 -8.9754645 -30.007257) to (7.7682888 8.9754645 30.007257) with tilt (-0.037568263 0.16704558 -0.53150832) triclinic box = (-7.7682888 -8.9754645 -30.007257) to (7.7682888 8.9754645 30.007257) with tilt (-0.037568263 0.16708727 -0.53150832) triclinic box = (-7.7682888 -8.9754645 -30.007257) to (7.7682888 8.9754645 30.007257) with tilt (-0.037568263 0.16708727 -0.53164096) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031532 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032475614 estimated relative force accuracy = 9.7799346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.12409671 -7.0804985 -15281.091 -15831.548 -17528.037 -147.01178 -1093.3306 3015.0097 -163.28017 -15081.264 -15624.523 -17298.828 -145.08934 -1079.0334 2975.5832 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793380 ave 793380 max 793380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793380 Ave neighs/atom = 524.72222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.770227 -8.9754645 -30.007257) to (7.770227 8.9754645 30.007257) with tilt (-0.037568263 0.16708727 -0.53164096) triclinic box = (-7.770227 -8.9777039 -30.007257) to (7.770227 8.9777039 30.007257) with tilt (-0.037568263 0.16708727 -0.53164096) triclinic box = (-7.770227 -8.9777039 -30.014743) to (7.770227 8.9777039 30.014743) with tilt (-0.037568263 0.16708727 -0.53164096) triclinic box = (-7.770227 -8.9777039 -30.014743) to (7.770227 8.9777039 30.014743) with tilt (-0.037577637 0.16708727 -0.53164096) triclinic box = (-7.770227 -8.9777039 -30.014743) to (7.770227 8.9777039 30.014743) with tilt (-0.037577637 0.16712896 -0.53164096) triclinic box = (-7.770227 -8.9777039 -30.014743) to (7.770227 8.9777039 30.014743) with tilt (-0.037577637 0.16712896 -0.53177361) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030221 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032498725 estimated relative force accuracy = 9.7868944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.13961509 -7.0804091 -17151.967 -17742.37 -19254.271 -181.99604 -1063.4173 3076.1781 -163.27811 -16927.675 -17510.358 -19002.488 -179.61612 -1049.5113 3035.9518 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792900 ave 792900 max 792900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792900 Ave neighs/atom = 524.40476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7721652 -8.9777039 -30.014743) to (7.7721652 8.9777039 30.014743) with tilt (-0.037577637 0.16712896 -0.53177361) triclinic box = (-7.7721652 -8.9799433 -30.014743) to (7.7721652 8.9799433 30.014743) with tilt (-0.037577637 0.16712896 -0.53177361) triclinic box = (-7.7721652 -8.9799433 -30.02223) to (7.7721652 8.9799433 30.02223) with tilt (-0.037577637 0.16712896 -0.53177361) triclinic box = (-7.7721652 -8.9799433 -30.02223) to (7.7721652 8.9799433 30.02223) with tilt (-0.03758701 0.16712896 -0.53177361) triclinic box = (-7.7721652 -8.9799433 -30.02223) to (7.7721652 8.9799433 30.02223) with tilt (-0.03758701 0.16717065 -0.53177361) triclinic box = (-7.7721652 -8.9799433 -30.02223) to (7.7721652 8.9799433 30.02223) with tilt (-0.03758701 0.16717065 -0.53190625) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028911 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032521848 estimated relative force accuracy = 9.7938579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.15513516 -7.0803106 -19021.069 -19651.389 -20978.721 -217.09828 -1033.5768 3137.3053 -163.27584 -18772.335 -19394.413 -20704.388 -214.25935 -1020.061 3096.2796 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792270 ave 792270 max 792270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792270 Ave neighs/atom = 523.9881 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7741034 -8.9799433 -30.02223) to (7.7741034 8.9799433 30.02223) with tilt (-0.03758701 0.16717065 -0.53190625) triclinic box = (-7.7741034 -8.9821827 -30.02223) to (7.7741034 8.9821827 30.02223) with tilt (-0.03758701 0.16717065 -0.53190625) triclinic box = (-7.7741034 -8.9821827 -30.029717) to (7.7741034 8.9821827 30.029717) with tilt (-0.03758701 0.16717065 -0.53190625) triclinic box = (-7.7741034 -8.9821827 -30.029717) to (7.7741034 8.9821827 30.029717) with tilt (-0.037596383 0.16717065 -0.53190625) triclinic box = (-7.7741034 -8.9821827 -30.029717) to (7.7741034 8.9821827 30.029717) with tilt (-0.037596383 0.16721233 -0.53190625) triclinic box = (-7.7741034 -8.9821827 -30.029717) to (7.7741034 8.9821827 30.029717) with tilt (-0.037596383 0.16721233 -0.5320389) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027601 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032544984 estimated relative force accuracy = 9.8008252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.1706564 -7.0802024 -20888.006 -21558.332 -22701.259 -252.10853 -1003.7251 3198.3975 -163.27335 -20614.859 -21276.419 -22404.401 -248.81177 -990.59966 3156.5729 Loop time of 5.52e-07 on 1 procs for 0 steps with 1512 atoms 362.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791598 ave 791598 max 791598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791598 Ave neighs/atom = 523.54365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7760416 -8.9821827 -30.029717) to (7.7760416 8.9821827 30.029717) with tilt (-0.037596383 0.16721233 -0.5320389) triclinic box = (-7.7760416 -8.984422 -30.029717) to (7.7760416 8.984422 30.029717) with tilt (-0.037596383 0.16721233 -0.5320389) triclinic box = (-7.7760416 -8.984422 -30.037204) to (7.7760416 8.984422 30.037204) with tilt (-0.037596383 0.16721233 -0.5320389) triclinic box = (-7.7760416 -8.984422 -30.037204) to (7.7760416 8.984422 30.037204) with tilt (-0.037605757 0.16721233 -0.5320389) triclinic box = (-7.7760416 -8.984422 -30.037204) to (7.7760416 8.984422 30.037204) with tilt (-0.037605757 0.16725402 -0.5320389) triclinic box = (-7.7760416 -8.984422 -30.037204) to (7.7760416 8.984422 30.037204) with tilt (-0.037605757 0.16725402 -0.53217154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902629 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032568132 estimated relative force accuracy = 9.8077962e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.18617842 -7.0800848 -22753.102 -23463.372 -24421.902 -287.13757 -974.01657 3259.391 -163.27064 -22455.565 -23156.548 -24102.543 -283.38275 -961.27961 3216.7688 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14527 ave 14527 max 14527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790980 ave 790980 max 790980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790980 Ave neighs/atom = 523.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7779798 -8.984422 -30.037204) to (7.7779798 8.984422 30.037204) with tilt (-0.037605757 0.16725402 -0.53217154) triclinic box = (-7.7779798 -8.9866614 -30.037204) to (7.7779798 8.9866614 30.037204) with tilt (-0.037605757 0.16725402 -0.53217154) triclinic box = (-7.7779798 -8.9866614 -30.044691) to (7.7779798 8.9866614 30.044691) with tilt (-0.037605757 0.16725402 -0.53217154) triclinic box = (-7.7779798 -8.9866614 -30.044691) to (7.7779798 8.9866614 30.044691) with tilt (-0.03761513 0.16725402 -0.53217154) triclinic box = (-7.7779798 -8.9866614 -30.044691) to (7.7779798 8.9866614 30.044691) with tilt (-0.03761513 0.16729571 -0.53217154) triclinic box = (-7.7779798 -8.9866614 -30.044691) to (7.7779798 8.9866614 30.044691) with tilt (-0.03761513 0.16729571 -0.53230419) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024981 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032591293 estimated relative force accuracy = 9.8147711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.20170323 -7.0799578 -24616.108 -25366.413 -26140.686 -322.25308 -944.30611 3320.2623 -163.26771 -24294.21 -25034.703 -25798.851 -318.03906 -931.95767 3276.8441 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790302 ave 790302 max 790302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790302 Ave neighs/atom = 522.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.779918 -8.9866614 -30.044691) to (7.779918 8.9866614 30.044691) with tilt (-0.03761513 0.16729571 -0.53230419) triclinic box = (-7.779918 -8.9889008 -30.044691) to (7.779918 8.9889008 30.044691) with tilt (-0.03761513 0.16729571 -0.53230419) triclinic box = (-7.779918 -8.9889008 -30.052178) to (7.779918 8.9889008 30.052178) with tilt (-0.03761513 0.16729571 -0.53230419) triclinic box = (-7.779918 -8.9889008 -30.052178) to (7.779918 8.9889008 30.052178) with tilt (-0.037624503 0.16729571 -0.53230419) triclinic box = (-7.779918 -8.9889008 -30.052178) to (7.779918 8.9889008 30.052178) with tilt (-0.037624503 0.1673374 -0.53230419) triclinic box = (-7.779918 -8.9889008 -30.052178) to (7.779918 8.9889008 30.052178) with tilt (-0.037624503 0.1673374 -0.53243683) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023671 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032614466 estimated relative force accuracy = 9.8217497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.21722949 -7.0798213 -26477.175 -27267.481 -27857.572 -357.30673 -914.61924 3381.0624 -163.26456 -26130.94 -26910.912 -27493.286 -352.63433 -902.65901 3336.8491 Loop time of 8.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14482 ave 14482 max 14482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789702 ave 789702 max 789702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789702 Ave neighs/atom = 522.28968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7818562 -8.9889008 -30.052178) to (7.7818562 8.9889008 30.052178) with tilt (-0.037624503 0.1673374 -0.53243683) triclinic box = (-7.7818562 -8.9911402 -30.052178) to (7.7818562 8.9911402 30.052178) with tilt (-0.037624503 0.1673374 -0.53243683) triclinic box = (-7.7818562 -8.9911402 -30.059664) to (7.7818562 8.9911402 30.059664) with tilt (-0.037624503 0.1673374 -0.53243683) triclinic box = (-7.7818562 -8.9911402 -30.059664) to (7.7818562 8.9911402 30.059664) with tilt (-0.037633877 0.1673374 -0.53243683) triclinic box = (-7.7818562 -8.9911402 -30.059664) to (7.7818562 8.9911402 30.059664) with tilt (-0.037633877 0.16737909 -0.53243683) triclinic box = (-7.7818562 -8.9911402 -30.059664) to (7.7818562 8.9911402 30.059664) with tilt (-0.037633877 0.16737909 -0.53256948) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022361 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032637652 estimated relative force accuracy = 9.8287321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.2327566 -7.0796747 -28336.217 -29166.356 -29572.472 -392.33367 -884.93793 3441.8078 -163.26118 -27965.672 -28784.955 -29185.761 -387.20323 -873.36583 3396.8002 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789204 ave 789204 max 789204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789204 Ave neighs/atom = 521.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7837944 -8.9911402 -30.059664) to (7.7837944 8.9911402 30.059664) with tilt (-0.037633877 0.16737909 -0.53256948) triclinic box = (-7.7837944 -8.9933796 -30.059664) to (7.7837944 8.9933796 30.059664) with tilt (-0.037633877 0.16737909 -0.53256948) triclinic box = (-7.7837944 -8.9933796 -30.067151) to (7.7837944 8.9933796 30.067151) with tilt (-0.037633877 0.16737909 -0.53256948) triclinic box = (-7.7837944 -8.9933796 -30.067151) to (7.7837944 8.9933796 30.067151) with tilt (-0.03764325 0.16737909 -0.53256948) triclinic box = (-7.7837944 -8.9933796 -30.067151) to (7.7837944 8.9933796 30.067151) with tilt (-0.03764325 0.16742078 -0.53256948) triclinic box = (-7.7837944 -8.9933796 -30.067151) to (7.7837944 8.9933796 30.067151) with tilt (-0.03764325 0.16742078 -0.53270212) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021052 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032660851 estimated relative force accuracy = 9.8357183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.24828654 -7.0795189 -30193.169 -31063.208 -31285.634 -427.23844 -855.29235 3502.5589 -163.25758 -29798.341 -30657.003 -30876.52 -421.65155 -844.10792 3456.7569 Loop time of 6.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14437 ave 14437 max 14437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788664 ave 788664 max 788664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788664 Ave neighs/atom = 521.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7857326 -8.9933796 -30.067151) to (7.7857326 8.9933796 30.067151) with tilt (-0.03764325 0.16742078 -0.53270212) triclinic box = (-7.7857326 -8.995619 -30.067151) to (7.7857326 8.995619 30.067151) with tilt (-0.03764325 0.16742078 -0.53270212) triclinic box = (-7.7857326 -8.995619 -30.074638) to (7.7857326 8.995619 30.074638) with tilt (-0.03764325 0.16742078 -0.53270212) triclinic box = (-7.7857326 -8.995619 -30.074638) to (7.7857326 8.995619 30.074638) with tilt (-0.037652623 0.16742078 -0.53270212) triclinic box = (-7.7857326 -8.995619 -30.074638) to (7.7857326 8.995619 30.074638) with tilt (-0.037652623 0.16746247 -0.53270212) triclinic box = (-7.7857326 -8.995619 -30.074638) to (7.7857326 8.995619 30.074638) with tilt (-0.037652623 0.16746247 -0.53283477) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019743 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032684062 estimated relative force accuracy = 9.8427082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.26381775 -7.0793536 -32048.188 -32958.021 -32996.88 -462.09784 -825.70072 3563.2043 -163.25377 -31629.102 -32527.038 -32565.388 -456.05511 -814.90325 3516.6092 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788034 ave 788034 max 788034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788034 Ave neighs/atom = 521.18651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7876708 -8.995619 -30.074638) to (7.7876708 8.995619 30.074638) with tilt (-0.037652623 0.16746247 -0.53283477) triclinic box = (-7.7876708 -8.9978584 -30.074638) to (7.7876708 8.9978584 30.074638) with tilt (-0.037652623 0.16746247 -0.53283477) triclinic box = (-7.7876708 -8.9978584 -30.082125) to (7.7876708 8.9978584 30.082125) with tilt (-0.037652623 0.16746247 -0.53283477) triclinic box = (-7.7876708 -8.9978584 -30.082125) to (7.7876708 8.9978584 30.082125) with tilt (-0.037661997 0.16746247 -0.53283477) triclinic box = (-7.7876708 -8.9978584 -30.082125) to (7.7876708 8.9978584 30.082125) with tilt (-0.037661997 0.16750415 -0.53283477) triclinic box = (-7.7876708 -8.9978584 -30.082125) to (7.7876708 8.9978584 30.082125) with tilt (-0.037661997 0.16750415 -0.53296741) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018434 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032707286 estimated relative force accuracy = 9.8497019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.27934942 -7.079178 -33901.189 -34851.029 -34706.234 -496.97796 -796.14847 3623.7399 -163.24972 -33457.872 -34395.292 -34252.39 -490.47911 -785.73745 3576.3532 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787410 ave 787410 max 787410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787410 Ave neighs/atom = 520.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.789609 -8.9978584 -30.082125) to (7.789609 8.9978584 30.082125) with tilt (-0.037661997 0.16750415 -0.53296741) triclinic box = (-7.789609 -9.0000978 -30.082125) to (7.789609 9.0000978 30.082125) with tilt (-0.037661997 0.16750415 -0.53296741) triclinic box = (-7.789609 -9.0000978 -30.089612) to (7.789609 9.0000978 30.089612) with tilt (-0.037661997 0.16750415 -0.53296741) triclinic box = (-7.789609 -9.0000978 -30.089612) to (7.789609 9.0000978 30.089612) with tilt (-0.03767137 0.16750415 -0.53296741) triclinic box = (-7.789609 -9.0000978 -30.089612) to (7.789609 9.0000978 30.089612) with tilt (-0.03767137 0.16754584 -0.53296741) triclinic box = (-7.789609 -9.0000978 -30.089612) to (7.789609 9.0000978 30.089612) with tilt (-0.03767137 0.16754584 -0.53310006) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017125 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032730522 estimated relative force accuracy = 9.8566994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.29488355 -7.0789937 -35752.352 -36742.147 -36413.657 -531.87787 -766.69464 3684.2535 -163.24547 -35284.828 -36261.679 -35937.485 -524.92264 -756.66877 3636.0755 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786732 ave 786732 max 786732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786732 Ave neighs/atom = 520.3254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7915472 -9.0000978 -30.089612) to (7.7915472 9.0000978 30.089612) with tilt (-0.03767137 0.16754584 -0.53310006) triclinic box = (-7.7915472 -9.0023371 -30.089612) to (7.7915472 9.0023371 30.089612) with tilt (-0.03767137 0.16754584 -0.53310006) triclinic box = (-7.7915472 -9.0023371 -30.097099) to (7.7915472 9.0023371 30.097099) with tilt (-0.03767137 0.16754584 -0.53310006) triclinic box = (-7.7915472 -9.0023371 -30.097099) to (7.7915472 9.0023371 30.097099) with tilt (-0.037680743 0.16754584 -0.53310006) triclinic box = (-7.7915472 -9.0023371 -30.097099) to (7.7915472 9.0023371 30.097099) with tilt (-0.037680743 0.16758753 -0.53310006) triclinic box = (-7.7915472 -9.0023371 -30.097099) to (7.7915472 9.0023371 30.097099) with tilt (-0.037680743 0.16758753 -0.5332327) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015817 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032753771 estimated relative force accuracy = 9.8637007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21298 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0.31041745 -7.0787995 -37601.294 -38631.025 -38119.341 -566.78886 -737.17038 3744.6114 -163.241 -37109.592 -38125.858 -37620.864 -559.37711 -727.5306 3695.6441 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 785868 ave 785868 max 785868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785868 Ave neighs/atom = 519.75397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 395.58686812224425466 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.750845 -9.0023371 -30.097099) to (7.750845 9.0023371 30.097099) with tilt (-0.037680743 0.16758753 -0.5332327) triclinic box = (-7.750845 -8.95531 -30.097099) to (7.750845 8.95531 30.097099) with tilt (-0.037680743 0.16758753 -0.5332327) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037680743 0.16758753 -0.5332327) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16758753 -0.5332327) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16671207 -0.5332327) triclinic box = (-7.750845 -8.95531 -29.939875) to (7.750845 8.95531 29.939875) with tilt (-0.037483904 0.16671207 -0.53044716) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043338 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032268181 estimated relative force accuracy = 9.7174668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21298 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21298 0 -7.0808713 1648.6972 1458.6631 -1904.8752 169.69801 -1363.2376 2461.5192 -163.28877 1627.1377 1439.5886 -1879.9656 167.47892 -1345.4109 2429.3306 21328 0 -7.0808865 152.70861 169.10077 121.45552 2.8463441 -202.11982 130.2801 -163.28912 150.71168 166.88949 119.86728 2.8091232 -199.47675 128.57646 Loop time of 1.62099 on 1 procs for 30 steps with 1512 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 = -163.288772768987 -163.289122852652 -163.289122852651 Force two-norm initial, final = 724.11298 63.437217 Force max component initial, final = 455.82435 40.000421 Final line search alpha, max atom move = 2.4390836e-09 9.7564372e-08 Iterations, force evaluations = 30 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82562 | 0.82562 | 0.82562 | 0.0 | 50.93 Bond | 0.053912 | 0.053912 | 0.053912 | 0.0 | 3.33 Kspace | 0.27404 | 0.27404 | 0.27404 | 0.0 | 16.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0024796 | 0.0024796 | 0.0024796 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.02 Other | | 0.4646 | | | 28.66 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797772 ave 797772 max 797772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797772 Ave neighs/atom = 527.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042375 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032292677 estimated relative force accuracy = 9.7248438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 21328 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21328 0.041260474 -7.0808865 152.69458 167.19299 121.44782 2.8103127 -202.13005 130.20397 -163.28912 150.69783 165.00665 119.85968 2.773563 -199.48685 128.50133 21485 0.00042632313 -7.0809027 -134.73964 -336.53014 -3112.7798 121.16506 -1149.5987 2324.2743 -163.2895 -132.97768 -332.12943 -3072.0748 119.58062 -1134.5657 2293.8804 Loop time of 3.55765 on 1 procs for 157 steps with 1512 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 = -163.289122828261 -163.289495274691 -163.2894955961 Force two-norm initial, final = 24.708735 0.22966476 Force max component initial, final = 0.95148915 0.009831245 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 157 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5742 | 2.5742 | 2.5742 | 0.0 | 72.36 Bond | 0.1467 | 0.1467 | 0.1467 | 0.0 | 4.12 Kspace | 0.82427 | 0.82427 | 0.82427 | 0.0 | 23.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075128 | 0.0075128 | 0.0075128 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004998 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797700 ave 797700 max 797700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797700 Ave neighs/atom = 527.57937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-7.7140664 -8.9576936 -29.926695) to (7.7140664 8.9576936 29.926695) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7140664 -8.9129052 -29.926695) to (7.7140664 8.9129052 29.926695) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7140664 -8.9129052 -29.777062) to (7.7140664 8.9129052 29.777062) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7140664 -8.9129052 -29.777062) to (7.7140664 8.9129052 29.777062) with tilt (-0.03765332 0.14096306 -0.48165905) triclinic box = (-7.7140664 -8.9129052 -29.777062) to (7.7140664 8.9129052 29.777062) with tilt (-0.03765332 0.14025825 -0.48165905) triclinic box = (-7.7140664 -8.9129052 -29.777062) to (7.7140664 8.9129052 29.777062) with tilt (-0.03765332 0.14025825 -0.47925075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068666 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031835085 estimated relative force accuracy = 9.5870413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.30979893 -7.0791282 38073.442 38682.521 32164.222 830.49518 -1750.5494 1071.4356 -163.24858 37575.566 38176.68 31743.619 819.63502 -1727.6579 1057.4248 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809850 ave 809850 max 809850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809850 Ave neighs/atom = 535.61508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7160046 -8.9129052 -29.777062) to (7.7160046 8.9129052 29.777062) with tilt (-0.03765332 0.14025825 -0.47925075) triclinic box = (-7.7160046 -8.9151446 -29.777062) to (7.7160046 8.9151446 29.777062) with tilt (-0.03765332 0.14025825 -0.47925075) triclinic box = (-7.7160046 -8.9151446 -29.784544) to (7.7160046 8.9151446 29.784544) with tilt (-0.03765332 0.14025825 -0.47925075) triclinic box = (-7.7160046 -8.9151446 -29.784544) to (7.7160046 8.9151446 29.784544) with tilt (-0.03766278 0.14025825 -0.47925075) triclinic box = (-7.7160046 -8.9151446 -29.784544) to (7.7160046 8.9151446 29.784544) with tilt (-0.03766278 0.14029349 -0.47925075) triclinic box = (-7.7160046 -8.9151446 -29.784544) to (7.7160046 8.9151446 29.784544) with tilt (-0.03766278 0.14029349 -0.47937117) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067349 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031857846 estimated relative force accuracy = 9.5938956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.2943253 -7.0793079 36142.953 36711.583 30381.509 794.89144 -1720.233 1134.7054 -163.25272 35670.321 36231.515 29984.218 784.49686 -1697.738 1119.8672 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809106 ave 809106 max 809106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809106 Ave neighs/atom = 535.12302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7179429 -8.9151446 -29.784544) to (7.7179429 8.9151446 29.784544) with tilt (-0.03766278 0.14029349 -0.47937117) triclinic box = (-7.7179429 -8.917384 -29.784544) to (7.7179429 8.917384 29.784544) with tilt (-0.03766278 0.14029349 -0.47937117) triclinic box = (-7.7179429 -8.917384 -29.792025) to (7.7179429 8.917384 29.792025) with tilt (-0.03766278 0.14029349 -0.47937117) triclinic box = (-7.7179429 -8.917384 -29.792025) to (7.7179429 8.917384 29.792025) with tilt (-0.037672241 0.14029349 -0.47937117) triclinic box = (-7.7179429 -8.917384 -29.792025) to (7.7179429 8.917384 29.792025) with tilt (-0.037672241 0.14032873 -0.47937117) triclinic box = (-7.7179429 -8.917384 -29.792025) to (7.7179429 8.917384 29.792025) with tilt (-0.037672241 0.14032873 -0.47949158) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066033 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031880619 estimated relative force accuracy = 9.6007537e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.27884981 -7.0794781 34214.705 34742.761 28600.986 759.26468 -1689.9296 1197.8816 -163.25665 33767.289 34288.439 28226.979 749.33598 -1667.8308 1182.2172 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808344 ave 808344 max 808344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808344 Ave neighs/atom = 534.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7198811 -8.917384 -29.792025) to (7.7198811 8.917384 29.792025) with tilt (-0.037672241 0.14032873 -0.47949158) triclinic box = (-7.7198811 -8.9196234 -29.792025) to (7.7198811 8.9196234 29.792025) with tilt (-0.037672241 0.14032873 -0.47949158) triclinic box = (-7.7198811 -8.9196234 -29.799507) to (7.7198811 8.9196234 29.799507) with tilt (-0.037672241 0.14032873 -0.47949158) triclinic box = (-7.7198811 -8.9196234 -29.799507) to (7.7198811 8.9196234 29.799507) with tilt (-0.037681701 0.14032873 -0.47949158) triclinic box = (-7.7198811 -8.9196234 -29.799507) to (7.7198811 8.9196234 29.799507) with tilt (-0.037681701 0.14036397 -0.47949158) triclinic box = (-7.7198811 -8.9196234 -29.799507) to (7.7198811 8.9196234 29.799507) with tilt (-0.037681701 0.14036397 -0.479612) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064717 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031903405 estimated relative force accuracy = 9.6076156e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.26337192 -7.0796388 32288.649 32776.087 26822.429 723.71466 -1659.6865 1261.0152 -163.26035 31866.419 32347.482 26471.679 714.25084 -1637.9832 1244.5252 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807810 ave 807810 max 807810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807810 Ave neighs/atom = 534.26587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7218193 -8.9196234 -29.799507) to (7.7218193 8.9196234 29.799507) with tilt (-0.037681701 0.14036397 -0.479612) triclinic box = (-7.7218193 -8.9218629 -29.799507) to (7.7218193 8.9218629 29.799507) with tilt (-0.037681701 0.14036397 -0.479612) triclinic box = (-7.7218193 -8.9218629 -29.806989) to (7.7218193 8.9218629 29.806989) with tilt (-0.037681701 0.14036397 -0.479612) triclinic box = (-7.7218193 -8.9218629 -29.806989) to (7.7218193 8.9218629 29.806989) with tilt (-0.037691162 0.14036397 -0.479612) triclinic box = (-7.7218193 -8.9218629 -29.806989) to (7.7218193 8.9218629 29.806989) with tilt (-0.037691162 0.14039921 -0.479612) triclinic box = (-7.7218193 -8.9218629 -29.806989) to (7.7218193 8.9218629 29.806989) with tilt (-0.037691162 0.14039921 -0.47973241) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063401 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031926203 estimated relative force accuracy = 9.6144812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.24789287 -7.0797895 30364.679 30811.5 25045.751 688.14724 -1629.3775 1324.0305 -163.26383 29967.608 30408.587 24718.235 679.14852 -1608.0706 1306.7165 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807132 ave 807132 max 807132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807132 Ave neighs/atom = 533.81746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7237575 -8.9218629 -29.806989) to (7.7237575 8.9218629 29.806989) with tilt (-0.037691162 0.14039921 -0.47973241) triclinic box = (-7.7237575 -8.9241023 -29.806989) to (7.7237575 8.9241023 29.806989) with tilt (-0.037691162 0.14039921 -0.47973241) triclinic box = (-7.7237575 -8.9241023 -29.81447) to (7.7237575 8.9241023 29.81447) with tilt (-0.037691162 0.14039921 -0.47973241) triclinic box = (-7.7237575 -8.9241023 -29.81447) to (7.7237575 8.9241023 29.81447) with tilt (-0.037700623 0.14039921 -0.47973241) triclinic box = (-7.7237575 -8.9241023 -29.81447) to (7.7237575 8.9241023 29.81447) with tilt (-0.037700623 0.14043445 -0.47973241) triclinic box = (-7.7237575 -8.9241023 -29.81447) to (7.7237575 8.9241023 29.81447) with tilt (-0.037700623 0.14043445 -0.47985283) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062085 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031949014 estimated relative force accuracy = 9.6213506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.23241228 -7.079931 28442.816 28848.963 23271.044 652.58858 -1599.1591 1387.043 -163.26709 28070.877 28471.713 22966.735 644.05485 -1578.2473 1368.905 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806526 ave 806526 max 806526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806526 Ave neighs/atom = 533.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7256957 -8.9241023 -29.81447) to (7.7256957 8.9241023 29.81447) with tilt (-0.037700623 0.14043445 -0.47985283) triclinic box = (-7.7256957 -8.9263417 -29.81447) to (7.7256957 8.9263417 29.81447) with tilt (-0.037700623 0.14043445 -0.47985283) triclinic box = (-7.7256957 -8.9263417 -29.821952) to (7.7256957 8.9263417 29.821952) with tilt (-0.037700623 0.14043445 -0.47985283) triclinic box = (-7.7256957 -8.9263417 -29.821952) to (7.7256957 8.9263417 29.821952) with tilt (-0.037710083 0.14043445 -0.47985283) triclinic box = (-7.7256957 -8.9263417 -29.821952) to (7.7256957 8.9263417 29.821952) with tilt (-0.037710083 0.14046969 -0.47985283) triclinic box = (-7.7256957 -8.9263417 -29.821952) to (7.7256957 8.9263417 29.821952) with tilt (-0.037710083 0.14046969 -0.47997324) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906077 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031971837 estimated relative force accuracy = 9.6282238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.21692977 -7.0800631 26522.982 26888.585 21498.266 616.95107 -1568.9312 1449.9459 -163.27013 26176.148 26536.97 21217.139 608.88336 -1548.4147 1430.9853 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805962 ave 805962 max 805962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805962 Ave neighs/atom = 533.04365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7276339 -8.9263417 -29.821952) to (7.7276339 8.9263417 29.821952) with tilt (-0.037710083 0.14046969 -0.47997324) triclinic box = (-7.7276339 -8.9285811 -29.821952) to (7.7276339 8.9285811 29.821952) with tilt (-0.037710083 0.14046969 -0.47997324) triclinic box = (-7.7276339 -8.9285811 -29.829434) to (7.7276339 8.9285811 29.829434) with tilt (-0.037710083 0.14046969 -0.47997324) triclinic box = (-7.7276339 -8.9285811 -29.829434) to (7.7276339 8.9285811 29.829434) with tilt (-0.037719544 0.14046969 -0.47997324) triclinic box = (-7.7276339 -8.9285811 -29.829434) to (7.7276339 8.9285811 29.829434) with tilt (-0.037719544 0.14050493 -0.47997324) triclinic box = (-7.7276339 -8.9285811 -29.829434) to (7.7276339 8.9285811 29.829434) with tilt (-0.037719544 0.14050493 -0.48009366) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059454 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031994673 estimated relative force accuracy = 9.6351007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.2014474 -7.0801852 24605.281 24930.325 19727.6 581.39193 -1538.7903 1512.7297 -163.27295 24283.525 24604.317 19469.628 573.78922 -1518.6679 1492.9481 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805359 ave 805359 max 805359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805359 Ave neighs/atom = 532.64484 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7295721 -8.9285811 -29.829434) to (7.7295721 8.9285811 29.829434) with tilt (-0.037719544 0.14050493 -0.48009366) triclinic box = (-7.7295721 -8.9308206 -29.829434) to (7.7295721 8.9308206 29.829434) with tilt (-0.037719544 0.14050493 -0.48009366) triclinic box = (-7.7295721 -8.9308206 -29.836915) to (7.7295721 8.9308206 29.836915) with tilt (-0.037719544 0.14050493 -0.48009366) triclinic box = (-7.7295721 -8.9308206 -29.836915) to (7.7295721 8.9308206 29.836915) with tilt (-0.037729005 0.14050493 -0.48009366) triclinic box = (-7.7295721 -8.9308206 -29.836915) to (7.7295721 8.9308206 29.836915) with tilt (-0.037729005 0.14054017 -0.48009366) triclinic box = (-7.7295721 -8.9308206 -29.836915) to (7.7295721 8.9308206 29.836915) with tilt (-0.037729005 0.14054017 -0.48021407) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058139 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032017521 estimated relative force accuracy = 9.6419814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.18596172 -7.0802978 22689.624 22974.134 17958.882 545.80212 -1508.7046 1575.5615 -163.27555 22392.918 22673.708 17724.039 538.66481 -1488.9757 1554.9583 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804708 ave 804708 max 804708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804708 Ave neighs/atom = 532.21429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7315103 -8.9308206 -29.836915) to (7.7315103 8.9308206 29.836915) with tilt (-0.037729005 0.14054017 -0.48021407) triclinic box = (-7.7315103 -8.93306 -29.836915) to (7.7315103 8.93306 29.836915) with tilt (-0.037729005 0.14054017 -0.48021407) triclinic box = (-7.7315103 -8.93306 -29.844397) to (7.7315103 8.93306 29.844397) with tilt (-0.037729005 0.14054017 -0.48021407) triclinic box = (-7.7315103 -8.93306 -29.844397) to (7.7315103 8.93306 29.844397) with tilt (-0.037738465 0.14054017 -0.48021407) triclinic box = (-7.7315103 -8.93306 -29.844397) to (7.7315103 8.93306 29.844397) with tilt (-0.037738465 0.14057541 -0.48021407) triclinic box = (-7.7315103 -8.93306 -29.844397) to (7.7315103 8.93306 29.844397) with tilt (-0.037738465 0.14057541 -0.48033449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056825 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032040382 estimated relative force accuracy = 9.6488659e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.17047493 -7.0804007 20776.067 21020.203 16192.154 510.12088 -1478.5865 1638.2326 -163.27792 20504.384 20745.327 15980.414 503.45017 -1459.2514 1616.8099 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804120 ave 804120 max 804120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804120 Ave neighs/atom = 531.8254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7334485 -8.93306 -29.844397) to (7.7334485 8.93306 29.844397) with tilt (-0.037738465 0.14057541 -0.48033449) triclinic box = (-7.7334485 -8.9352994 -29.844397) to (7.7334485 8.9352994 29.844397) with tilt (-0.037738465 0.14057541 -0.48033449) triclinic box = (-7.7334485 -8.9352994 -29.851879) to (7.7334485 8.9352994 29.851879) with tilt (-0.037738465 0.14057541 -0.48033449) triclinic box = (-7.7334485 -8.9352994 -29.851879) to (7.7334485 8.9352994 29.851879) with tilt (-0.037747926 0.14057541 -0.48033449) triclinic box = (-7.7334485 -8.9352994 -29.851879) to (7.7334485 8.9352994 29.851879) with tilt (-0.037747926 0.14061065 -0.48033449) triclinic box = (-7.7334485 -8.9352994 -29.851879) to (7.7334485 8.9352994 29.851879) with tilt (-0.037747926 0.14061065 -0.4804549) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905551 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032063255 estimated relative force accuracy = 9.6557541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.15498535 -7.0804943 18864.67 19068.195 14427.399 474.64736 -1448.5822 1700.9103 -163.28008 18617.982 18818.845 14238.736 468.44053 -1429.6395 1678.6679 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803574 ave 803574 max 803574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803574 Ave neighs/atom = 531.46429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7353867 -8.9352994 -29.851879) to (7.7353867 8.9352994 29.851879) with tilt (-0.037747926 0.14061065 -0.4804549) triclinic box = (-7.7353867 -8.9375388 -29.851879) to (7.7353867 8.9375388 29.851879) with tilt (-0.037747926 0.14061065 -0.4804549) triclinic box = (-7.7353867 -8.9375388 -29.85936) to (7.7353867 8.9375388 29.85936) with tilt (-0.037747926 0.14061065 -0.4804549) triclinic box = (-7.7353867 -8.9375388 -29.85936) to (7.7353867 8.9375388 29.85936) with tilt (-0.037757387 0.14061065 -0.4804549) triclinic box = (-7.7353867 -8.9375388 -29.85936) to (7.7353867 8.9375388 29.85936) with tilt (-0.037757387 0.14064589 -0.4804549) triclinic box = (-7.7353867 -8.9375388 -29.85936) to (7.7353867 8.9375388 29.85936) with tilt (-0.037757387 0.14064589 -0.48057532) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054195 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032086141 estimated relative force accuracy = 9.6626461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.1394945 -7.0805782 16955.291 17118.465 12664.608 439.025 -1418.5868 1763.6079 -163.28201 16733.571 16894.611 12498.996 433.28398 -1400.0363 1740.5457 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802920 ave 802920 max 802920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802920 Ave neighs/atom = 531.03175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7373249 -8.9375388 -29.85936) to (7.7373249 8.9375388 29.85936) with tilt (-0.037757387 0.14064589 -0.48057532) triclinic box = (-7.7373249 -8.9397782 -29.85936) to (7.7373249 8.9397782 29.85936) with tilt (-0.037757387 0.14064589 -0.48057532) triclinic box = (-7.7373249 -8.9397782 -29.866842) to (7.7373249 8.9397782 29.866842) with tilt (-0.037757387 0.14064589 -0.48057532) triclinic box = (-7.7373249 -8.9397782 -29.866842) to (7.7373249 8.9397782 29.866842) with tilt (-0.037766847 0.14064589 -0.48057532) triclinic box = (-7.7373249 -8.9397782 -29.866842) to (7.7373249 8.9397782 29.866842) with tilt (-0.037766847 0.14068113 -0.48057532) triclinic box = (-7.7373249 -8.9397782 -29.866842) to (7.7373249 8.9397782 29.866842) with tilt (-0.037766847 0.14068113 -0.48069573) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052881 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032109039 estimated relative force accuracy = 9.6695419e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.12400276 -7.0806523 15048.064 15170.97 10903.761 403.44873 -1388.4963 1826.1968 -163.28372 14851.284 14972.583 10761.175 398.17294 -1370.3394 1802.3161 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802272 ave 802272 max 802272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802272 Ave neighs/atom = 530.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7392631 -8.9397782 -29.866842) to (7.7392631 8.9397782 29.866842) with tilt (-0.037766847 0.14068113 -0.48069573) triclinic box = (-7.7392631 -8.9420177 -29.866842) to (7.7392631 8.9420177 29.866842) with tilt (-0.037766847 0.14068113 -0.48069573) triclinic box = (-7.7392631 -8.9420177 -29.874324) to (7.7392631 8.9420177 29.874324) with tilt (-0.037766847 0.14068113 -0.48069573) triclinic box = (-7.7392631 -8.9420177 -29.874324) to (7.7392631 8.9420177 29.874324) with tilt (-0.037776308 0.14068113 -0.48069573) triclinic box = (-7.7392631 -8.9420177 -29.874324) to (7.7392631 8.9420177 29.874324) with tilt (-0.037776308 0.14071638 -0.48069573) triclinic box = (-7.7392631 -8.9420177 -29.874324) to (7.7392631 8.9420177 29.874324) with tilt (-0.037776308 0.14071638 -0.48081615) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051567 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213195 estimated relative force accuracy = 9.6764414e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.10850771 -7.0807172 13142.829 13225.257 9144.7881 368.02702 -1358.502 1888.7051 -163.28522 12970.963 13052.314 9025.2042 363.21443 -1340.7373 1864.007 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801624 ave 801624 max 801624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801624 Ave neighs/atom = 530.1746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7412013 -8.9420177 -29.874324) to (7.7412013 8.9420177 29.874324) with tilt (-0.037776308 0.14071638 -0.48081615) triclinic box = (-7.7412013 -8.9442571 -29.874324) to (7.7412013 8.9442571 29.874324) with tilt (-0.037776308 0.14071638 -0.48081615) triclinic box = (-7.7412013 -8.9442571 -29.881805) to (7.7412013 8.9442571 29.881805) with tilt (-0.037776308 0.14071638 -0.48081615) triclinic box = (-7.7412013 -8.9442571 -29.881805) to (7.7412013 8.9442571 29.881805) with tilt (-0.037785768 0.14071638 -0.48081615) triclinic box = (-7.7412013 -8.9442571 -29.881805) to (7.7412013 8.9442571 29.881805) with tilt (-0.037785768 0.14075162 -0.48081615) triclinic box = (-7.7412013 -8.9442571 -29.881805) to (7.7412013 8.9442571 29.881805) with tilt (-0.037785768 0.14075162 -0.48093656) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050253 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154874 estimated relative force accuracy = 9.6833447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.093011945 -7.0807727 11239.628 11281.427 7387.8456 332.73007 -1328.6088 1951.1085 -163.2865 11092.65 11133.903 7291.2367 328.37905 -1311.2349 1925.5943 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801000 ave 801000 max 801000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801000 Ave neighs/atom = 529.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7431396 -8.9442571 -29.881805) to (7.7431396 8.9442571 29.881805) with tilt (-0.037785768 0.14075162 -0.48093656) triclinic box = (-7.7431396 -8.9464965 -29.881805) to (7.7431396 8.9464965 29.881805) with tilt (-0.037785768 0.14075162 -0.48093656) triclinic box = (-7.7431396 -8.9464965 -29.889287) to (7.7431396 8.9464965 29.889287) with tilt (-0.037785768 0.14075162 -0.48093656) triclinic box = (-7.7431396 -8.9464965 -29.889287) to (7.7431396 8.9464965 29.889287) with tilt (-0.037795229 0.14075162 -0.48093656) triclinic box = (-7.7431396 -8.9464965 -29.889287) to (7.7431396 8.9464965 29.889287) with tilt (-0.037795229 0.14078686 -0.48093656) triclinic box = (-7.7431396 -8.9464965 -29.889287) to (7.7431396 8.9464965 29.889287) with tilt (-0.037795229 0.14078686 -0.48105698) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217781 estimated relative force accuracy = 9.6902518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.077516739 -7.0808186 9338.5022 9339.951 5632.866 297.49043 -1298.6415 2013.464 -163.28756 9216.3851 9217.8149 5559.2065 293.60023 -1281.6595 1987.1344 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800436 ave 800436 max 800436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800436 Ave neighs/atom = 529.38889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7450778 -8.9464965 -29.889287) to (7.7450778 8.9464965 29.889287) with tilt (-0.037795229 0.14078686 -0.48105698) triclinic box = (-7.7450778 -8.9487359 -29.889287) to (7.7450778 8.9487359 29.889287) with tilt (-0.037795229 0.14078686 -0.48105698) triclinic box = (-7.7450778 -8.9487359 -29.896769) to (7.7450778 8.9487359 29.896769) with tilt (-0.037795229 0.14078686 -0.48105698) triclinic box = (-7.7450778 -8.9487359 -29.896769) to (7.7450778 8.9487359 29.896769) with tilt (-0.03780469 0.14078686 -0.48105698) triclinic box = (-7.7450778 -8.9487359 -29.896769) to (7.7450778 8.9487359 29.896769) with tilt (-0.03780469 0.1408221 -0.48105698) triclinic box = (-7.7450778 -8.9487359 -29.896769) to (7.7450778 8.9487359 29.896769) with tilt (-0.03780469 0.1408221 -0.48117739) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047626 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032200758 estimated relative force accuracy = 9.6971627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.06201732 -7.0808543 7439.5737 7400.6939 3879.8818 262.18419 -1268.6625 2075.7337 -163.28838 7342.2883 7303.917 3829.1456 258.75568 -1252.0726 2048.5898 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799836 ave 799836 max 799836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799836 Ave neighs/atom = 528.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.747016 -8.9487359 -29.896769) to (7.747016 8.9487359 29.896769) with tilt (-0.03780469 0.1408221 -0.48117739) triclinic box = (-7.747016 -8.9509754 -29.896769) to (7.747016 8.9509754 29.896769) with tilt (-0.03780469 0.1408221 -0.48117739) triclinic box = (-7.747016 -8.9509754 -29.90425) to (7.747016 8.9509754 29.90425) with tilt (-0.03780469 0.1408221 -0.48117739) triclinic box = (-7.747016 -8.9509754 -29.90425) to (7.747016 8.9509754 29.90425) with tilt (-0.03781415 0.1408221 -0.48117739) triclinic box = (-7.747016 -8.9509754 -29.90425) to (7.747016 8.9509754 29.90425) with tilt (-0.03781415 0.14085734 -0.48117739) triclinic box = (-7.747016 -8.9509754 -29.90425) to (7.747016 8.9509754 29.90425) with tilt (-0.03781415 0.14085734 -0.48129781) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046313 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032223719 estimated relative force accuracy = 9.7040773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.046516648 -7.0808806 5542.746 5463.3919 2128.8569 226.90755 -1238.877 2138.0486 -163.28899 5470.265 5391.9486 2101.0184 223.94035 -1222.6765 2110.09 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799296 ave 799296 max 799296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799296 Ave neighs/atom = 528.63492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7489542 -8.9509754 -29.90425) to (7.7489542 8.9509754 29.90425) with tilt (-0.03781415 0.14085734 -0.48129781) triclinic box = (-7.7489542 -8.9532148 -29.90425) to (7.7489542 8.9532148 29.90425) with tilt (-0.03781415 0.14085734 -0.48129781) triclinic box = (-7.7489542 -8.9532148 -29.911732) to (7.7489542 8.9532148 29.911732) with tilt (-0.03781415 0.14085734 -0.48129781) triclinic box = (-7.7489542 -8.9532148 -29.911732) to (7.7489542 8.9532148 29.911732) with tilt (-0.037823611 0.14085734 -0.48129781) triclinic box = (-7.7489542 -8.9532148 -29.911732) to (7.7489542 8.9532148 29.911732) with tilt (-0.037823611 0.14089258 -0.48129781) triclinic box = (-7.7489542 -8.9532148 -29.911732) to (7.7489542 8.9532148 29.911732) with tilt (-0.037823611 0.14089258 -0.48141822) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032246693 estimated relative force accuracy = 9.7109957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.031014181 -7.0808977 3648.2079 3528.0495 379.71534 191.6144 -1209.1449 2200.1763 -163.28938 3600.5013 3481.9141 374.7499 189.10871 -1193.3332 2171.4052 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798690 ave 798690 max 798690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798690 Ave neighs/atom = 528.23413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7508924 -8.9532148 -29.911732) to (7.7508924 8.9532148 29.911732) with tilt (-0.037823611 0.14089258 -0.48141822) triclinic box = (-7.7508924 -8.9554542 -29.911732) to (7.7508924 8.9554542 29.911732) with tilt (-0.037823611 0.14089258 -0.48141822) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037823611 0.14089258 -0.48141822) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14089258 -0.48141822) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14092782 -0.48141822) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14092782 -0.48153863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043687 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032269679 estimated relative force accuracy = 9.7179179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.015510621 -7.0809047 1755.8467 1594.8352 -1367.4967 156.32172 -1179.4295 2262.2525 -163.28954 1732.8859 1573.98 -1349.6143 154.27754 -1164.0064 2232.6696 Loop time of 7.92e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798132 ave 798132 max 798132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798132 Ave neighs/atom = 527.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7528306 -8.9554542 -29.919214) to (7.7528306 8.9554542 29.919214) with tilt (-0.037833072 0.14092782 -0.48153863) triclinic box = (-7.7528306 -8.9576936 -29.919214) to (7.7528306 8.9576936 29.919214) with tilt (-0.037833072 0.14092782 -0.48153863) triclinic box = (-7.7528306 -8.9576936 -29.926695) to (7.7528306 8.9576936 29.926695) with tilt (-0.037833072 0.14092782 -0.48153863) triclinic box = (-7.7528306 -8.9576936 -29.926695) to (7.7528306 8.9576936 29.926695) with tilt (-0.037842532 0.14092782 -0.48153863) triclinic box = (-7.7528306 -8.9576936 -29.926695) to (7.7528306 8.9576936 29.926695) with tilt (-0.037842532 0.14096306 -0.48153863) triclinic box = (-7.7528306 -8.9576936 -29.926695) to (7.7528306 8.9576936 29.926695) with tilt (-0.037842532 0.14096306 -0.48165905) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042375 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032292677 estimated relative force accuracy = 9.7248438e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.00042632313 -7.0809027 -134.73964 -336.53014 -3112.7798 121.16506 -1149.5987 2324.2743 -163.2895 -132.97768 -332.12943 -3072.0748 119.58062 -1134.5657 2293.8804 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 atoms 321.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.22e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797586 ave 797586 max 797586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797586 Ave neighs/atom = 527.50397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7547688 -8.9576936 -29.926695) to (7.7547688 8.9576936 29.926695) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7547688 -8.9599331 -29.926695) to (7.7547688 8.9599331 29.926695) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7547688 -8.9599331 -29.934177) to (7.7547688 8.9599331 29.934177) with tilt (-0.037842532 0.14096306 -0.48165905) triclinic box = (-7.7547688 -8.9599331 -29.934177) to (7.7547688 8.9599331 29.934177) with tilt (-0.037851993 0.14096306 -0.48165905) triclinic box = (-7.7547688 -8.9599331 -29.934177) to (7.7547688 8.9599331 29.934177) with tilt (-0.037851993 0.1409983 -0.48165905) triclinic box = (-7.7547688 -8.9599331 -29.934177) to (7.7547688 8.9599331 29.934177) with tilt (-0.037851993 0.1409983 -0.48177946) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041062 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032315688 estimated relative force accuracy = 9.7317735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.015515966 -7.0808915 -2023.525 -2265.8021 -4856.1443 85.989116 -1119.7532 2386.2536 -163.28924 -1997.0639 -2236.1728 -4792.6418 84.86466 -1105.1105 2355.0492 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 155.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797129 ave 797129 max 797129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797129 Ave neighs/atom = 527.20172 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.756707 -8.9599331 -29.934177) to (7.756707 8.9599331 29.934177) with tilt (-0.037851993 0.1409983 -0.48177946) triclinic box = (-7.756707 -8.9621725 -29.934177) to (7.756707 8.9621725 29.934177) with tilt (-0.037851993 0.1409983 -0.48177946) triclinic box = (-7.756707 -8.9621725 -29.941659) to (7.756707 8.9621725 29.941659) with tilt (-0.037851993 0.1409983 -0.48177946) triclinic box = (-7.756707 -8.9621725 -29.941659) to (7.756707 8.9621725 29.941659) with tilt (-0.037861454 0.1409983 -0.48177946) triclinic box = (-7.756707 -8.9621725 -29.941659) to (7.756707 8.9621725 29.941659) with tilt (-0.037861454 0.14103354 -0.48177946) triclinic box = (-7.756707 -8.9621725 -29.941659) to (7.756707 8.9621725 29.941659) with tilt (-0.037861454 0.14103354 -0.48189988) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903975 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338712 estimated relative force accuracy = 9.738707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.031024404 -7.0808703 -3910.2662 -4192.8436 -6597.4466 51.002482 -1089.9877 2448.1923 -163.28875 -3859.1326 -4138.0149 -6511.1736 50.335536 -1075.7342 2416.1779 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796644 ave 796644 max 796644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796644 Ave neighs/atom = 526.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7586452 -8.9621725 -29.941659) to (7.7586452 8.9621725 29.941659) with tilt (-0.037861454 0.14103354 -0.48189988) triclinic box = (-7.7586452 -8.9644119 -29.941659) to (7.7586452 8.9644119 29.941659) with tilt (-0.037861454 0.14103354 -0.48189988) triclinic box = (-7.7586452 -8.9644119 -29.94914) to (7.7586452 8.9644119 29.94914) with tilt (-0.037861454 0.14103354 -0.48189988) triclinic box = (-7.7586452 -8.9644119 -29.94914) to (7.7586452 8.9644119 29.94914) with tilt (-0.037870914 0.14103354 -0.48189988) triclinic box = (-7.7586452 -8.9644119 -29.94914) to (7.7586452 8.9644119 29.94914) with tilt (-0.037870914 0.14106878 -0.48189988) triclinic box = (-7.7586452 -8.9644119 -29.94914) to (7.7586452 8.9644119 29.94914) with tilt (-0.037870914 0.14106878 -0.48202029) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038438 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032361748 estimated relative force accuracy = 9.7456443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.046535151 -7.0808399 -5795.0611 -6117.9864 -8336.9502 15.966015 -1060.2901 2510.0178 -163.28805 -5719.2807 -6037.9831 -8227.9302 15.757232 -1046.425 2477.1949 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796140 ave 796140 max 796140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796140 Ave neighs/atom = 526.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7605834 -8.9644119 -29.94914) to (7.7605834 8.9644119 29.94914) with tilt (-0.037870914 0.14106878 -0.48202029) triclinic box = (-7.7605834 -8.9666513 -29.94914) to (7.7605834 8.9666513 29.94914) with tilt (-0.037870914 0.14106878 -0.48202029) triclinic box = (-7.7605834 -8.9666513 -29.956622) to (7.7605834 8.9666513 29.956622) with tilt (-0.037870914 0.14106878 -0.48202029) triclinic box = (-7.7605834 -8.9666513 -29.956622) to (7.7605834 8.9666513 29.956622) with tilt (-0.037880375 0.14106878 -0.48202029) triclinic box = (-7.7605834 -8.9666513 -29.956622) to (7.7605834 8.9666513 29.956622) with tilt (-0.037880375 0.14110402 -0.48202029) triclinic box = (-7.7605834 -8.9666513 -29.956622) to (7.7605834 8.9666513 29.956622) with tilt (-0.037880375 0.14110402 -0.48214071) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037126 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032384797 estimated relative force accuracy = 9.7525853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.062047297 -7.0808 -7677.8192 -8041.1212 -10074.531 -19.07977 -1030.6399 2571.8134 -163.28713 -7577.4184 -7935.9696 -9942.7887 -18.830269 -1017.1625 2538.1825 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 349.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795750 ave 795750 max 795750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795750 Ave neighs/atom = 526.28968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7625216 -8.9666513 -29.956622) to (7.7625216 8.9666513 29.956622) with tilt (-0.037880375 0.14110402 -0.48214071) triclinic box = (-7.7625216 -8.9688907 -29.956622) to (7.7625216 8.9688907 29.956622) with tilt (-0.037880375 0.14110402 -0.48214071) triclinic box = (-7.7625216 -8.9688907 -29.964104) to (7.7625216 8.9688907 29.964104) with tilt (-0.037880375 0.14110402 -0.48214071) triclinic box = (-7.7625216 -8.9688907 -29.964104) to (7.7625216 8.9688907 29.964104) with tilt (-0.037889835 0.14110402 -0.48214071) triclinic box = (-7.7625216 -8.9688907 -29.964104) to (7.7625216 8.9688907 29.964104) with tilt (-0.037889835 0.14113926 -0.48214071) triclinic box = (-7.7625216 -8.9688907 -29.964104) to (7.7625216 8.9688907 29.964104) with tilt (-0.037889835 0.14113926 -0.48226112) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035815 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407858 estimated relative force accuracy = 9.7595301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.077560235 -7.0807506 -9558.6293 -9962.251 -11810.234 -54.092857 -1001.0515 2633.5303 -163.28599 -9433.6337 -9831.9773 -11655.795 -53.385499 -987.96103 2599.0923 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795240 ave 795240 max 795240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795240 Ave neighs/atom = 525.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7644598 -8.9688907 -29.964104) to (7.7644598 8.9688907 29.964104) with tilt (-0.037889835 0.14113926 -0.48226112) triclinic box = (-7.7644598 -8.9711302 -29.964104) to (7.7644598 8.9711302 29.964104) with tilt (-0.037889835 0.14113926 -0.48226112) triclinic box = (-7.7644598 -8.9711302 -29.971585) to (7.7644598 8.9711302 29.971585) with tilt (-0.037889835 0.14113926 -0.48226112) triclinic box = (-7.7644598 -8.9711302 -29.971585) to (7.7644598 8.9711302 29.971585) with tilt (-0.037899296 0.14113926 -0.48226112) triclinic box = (-7.7644598 -8.9711302 -29.971585) to (7.7644598 8.9711302 29.971585) with tilt (-0.037899296 0.14117451 -0.48226112) triclinic box = (-7.7644598 -8.9711302 -29.971585) to (7.7644598 8.9711302 29.971585) with tilt (-0.037899296 0.14117451 -0.48238154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034503 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032430932 estimated relative force accuracy = 9.7664787e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.093075234 -7.080691 -11437.105 -11881.007 -13543.917 -88.872026 -971.46588 2695.2276 -163.28461 -11287.545 -11725.642 -13366.807 -87.70987 -958.76228 2659.9829 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14681 ave 14681 max 14681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794574 ave 794574 max 794574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794574 Ave neighs/atom = 525.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.766398 -8.9711302 -29.971585) to (7.766398 8.9711302 29.971585) with tilt (-0.037899296 0.14117451 -0.48238154) triclinic box = (-7.766398 -8.9733696 -29.971585) to (7.766398 8.9733696 29.971585) with tilt (-0.037899296 0.14117451 -0.48238154) triclinic box = (-7.766398 -8.9733696 -29.979067) to (7.766398 8.9733696 29.979067) with tilt (-0.037899296 0.14117451 -0.48238154) triclinic box = (-7.766398 -8.9733696 -29.979067) to (7.766398 8.9733696 29.979067) with tilt (-0.037908757 0.14117451 -0.48238154) triclinic box = (-7.766398 -8.9733696 -29.979067) to (7.766398 8.9733696 29.979067) with tilt (-0.037908757 0.14120975 -0.48238154) triclinic box = (-7.766398 -8.9733696 -29.979067) to (7.766398 8.9733696 29.979067) with tilt (-0.037908757 0.14120975 -0.48250195) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033192 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032454018 estimated relative force accuracy = 9.7734311e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.10859132 -7.0806221 -13313.693 -13798.042 -15275.682 -123.82673 -941.9187 2756.8249 -163.28303 -13139.594 -13617.609 -15075.926 -122.20748 -929.60148 2720.7746 Loop time of 7.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794166 ave 794166 max 794166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794166 Ave neighs/atom = 525.24206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7683363 -8.9733696 -29.979067) to (7.7683363 8.9733696 29.979067) with tilt (-0.037908757 0.14120975 -0.48250195) triclinic box = (-7.7683363 -8.975609 -29.979067) to (7.7683363 8.975609 29.979067) with tilt (-0.037908757 0.14120975 -0.48250195) triclinic box = (-7.7683363 -8.975609 -29.986549) to (7.7683363 8.975609 29.986549) with tilt (-0.037908757 0.14120975 -0.48250195) triclinic box = (-7.7683363 -8.975609 -29.986549) to (7.7683363 8.975609 29.986549) with tilt (-0.037918217 0.14120975 -0.48250195) triclinic box = (-7.7683363 -8.975609 -29.986549) to (7.7683363 8.975609 29.986549) with tilt (-0.037918217 0.14124499 -0.48250195) triclinic box = (-7.7683363 -8.975609 -29.986549) to (7.7683363 8.975609 29.986549) with tilt (-0.037918217 0.14124499 -0.48262237) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031881 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032477117 estimated relative force accuracy = 9.7803872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.12410908 -7.0805439 -15188.313 -15712.995 -17005.593 -158.72563 -912.31277 2818.3979 -163.28122 -14989.699 -15507.52 -16783.216 -156.65002 -900.3827 2781.5425 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793698 ave 793698 max 793698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793698 Ave neighs/atom = 524.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7702745 -8.975609 -29.986549) to (7.7702745 8.975609 29.986549) with tilt (-0.037918217 0.14124499 -0.48262237) triclinic box = (-7.7702745 -8.9778484 -29.986549) to (7.7702745 8.9778484 29.986549) with tilt (-0.037918217 0.14124499 -0.48262237) triclinic box = (-7.7702745 -8.9778484 -29.99403) to (7.7702745 8.9778484 29.99403) with tilt (-0.037918217 0.14124499 -0.48262237) triclinic box = (-7.7702745 -8.9778484 -29.99403) to (7.7702745 8.9778484 29.99403) with tilt (-0.037927678 0.14124499 -0.48262237) triclinic box = (-7.7702745 -8.9778484 -29.99403) to (7.7702745 8.9778484 29.99403) with tilt (-0.037927678 0.14128023 -0.48262237) triclinic box = (-7.7702745 -8.9778484 -29.99403) to (7.7702745 8.9778484 29.99403) with tilt (-0.037927678 0.14128023 -0.48274278) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030571 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032500228 estimated relative force accuracy = 9.7873471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.13962928 -7.0804559 -17060.918 -17625.771 -18733.544 -193.51354 -882.78071 2879.9122 -163.27919 -16837.817 -17395.284 -18488.571 -190.98301 -871.23682 2842.2523 Loop time of 7.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793110 ave 793110 max 793110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793110 Ave neighs/atom = 524.54365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7722127 -8.9778484 -29.99403) to (7.7722127 8.9778484 29.99403) with tilt (-0.037927678 0.14128023 -0.48274278) triclinic box = (-7.7722127 -8.9800879 -29.99403) to (7.7722127 8.9800879 29.99403) with tilt (-0.037927678 0.14128023 -0.48274278) triclinic box = (-7.7722127 -8.9800879 -30.001512) to (7.7722127 8.9800879 30.001512) with tilt (-0.037927678 0.14128023 -0.48274278) triclinic box = (-7.7722127 -8.9800879 -30.001512) to (7.7722127 8.9800879 30.001512) with tilt (-0.037937139 0.14128023 -0.48274278) triclinic box = (-7.7722127 -8.9800879 -30.001512) to (7.7722127 8.9800879 30.001512) with tilt (-0.037937139 0.14131547 -0.48274278) triclinic box = (-7.7722127 -8.9800879 -30.001512) to (7.7722127 8.9800879 30.001512) with tilt (-0.037937139 0.14131547 -0.4828632) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902926 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032523352 estimated relative force accuracy = 9.7943108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.1551511 -7.0803587 -18931.633 -19536.708 -20459.513 -228.41247 -853.22233 2941.3934 -163.27695 -18684.069 -19281.231 -20191.97 -225.42558 -842.06497 2902.9296 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792576 ave 792576 max 792576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792576 Ave neighs/atom = 524.19048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7741509 -8.9800879 -30.001512) to (7.7741509 8.9800879 30.001512) with tilt (-0.037937139 0.14131547 -0.4828632) triclinic box = (-7.7741509 -8.9823273 -30.001512) to (7.7741509 8.9823273 30.001512) with tilt (-0.037937139 0.14131547 -0.4828632) triclinic box = (-7.7741509 -8.9823273 -30.008994) to (7.7741509 8.9823273 30.008994) with tilt (-0.037937139 0.14131547 -0.4828632) triclinic box = (-7.7741509 -8.9823273 -30.008994) to (7.7741509 8.9823273 30.008994) with tilt (-0.037946599 0.14131547 -0.4828632) triclinic box = (-7.7741509 -8.9823273 -30.008994) to (7.7741509 8.9823273 30.008994) with tilt (-0.037946599 0.14135071 -0.4828632) triclinic box = (-7.7741509 -8.9823273 -30.008994) to (7.7741509 8.9823273 30.008994) with tilt (-0.037946599 0.14135071 -0.48298361) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902795 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032546488 estimated relative force accuracy = 9.8012783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.17067372 -7.0802519 -20800.2 -21445.592 -22183.692 -263.2763 -823.72751 3002.7523 -163.27449 -20528.201 -21165.154 -21893.602 -259.8335 -812.95584 2963.4861 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792012 ave 792012 max 792012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792012 Ave neighs/atom = 523.81746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7760891 -8.9823273 -30.008994) to (7.7760891 8.9823273 30.008994) with tilt (-0.037946599 0.14135071 -0.48298361) triclinic box = (-7.7760891 -8.9845667 -30.008994) to (7.7760891 8.9845667 30.008994) with tilt (-0.037946599 0.14135071 -0.48298361) triclinic box = (-7.7760891 -8.9845667 -30.016475) to (7.7760891 8.9845667 30.016475) with tilt (-0.037946599 0.14135071 -0.48298361) triclinic box = (-7.7760891 -8.9845667 -30.016475) to (7.7760891 8.9845667 30.016475) with tilt (-0.03795606 0.14135071 -0.48298361) triclinic box = (-7.7760891 -8.9845667 -30.016475) to (7.7760891 8.9845667 30.016475) with tilt (-0.03795606 0.14138595 -0.48298361) triclinic box = (-7.7760891 -8.9845667 -30.016475) to (7.7760891 8.9845667 30.016475) with tilt (-0.03795606 0.14138595 -0.48310403) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902664 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569637 estimated relative force accuracy = 9.8082495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.18619768 -7.0801356 -22666.855 -23352.566 -23905.87 -298.12818 -794.21571 3063.9937 -163.27181 -22370.446 -23047.191 -23593.259 -294.22964 -783.82996 3023.9267 Loop time of 8.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14572 ave 14572 max 14572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791574 ave 791574 max 791574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791574 Ave neighs/atom = 523.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7780273 -8.9845667 -30.016475) to (7.7780273 8.9845667 30.016475) with tilt (-0.03795606 0.14138595 -0.48310403) triclinic box = (-7.7780273 -8.9868061 -30.016475) to (7.7780273 8.9868061 30.016475) with tilt (-0.03795606 0.14138595 -0.48310403) triclinic box = (-7.7780273 -8.9868061 -30.023957) to (7.7780273 8.9868061 30.023957) with tilt (-0.03795606 0.14138595 -0.48310403) triclinic box = (-7.7780273 -8.9868061 -30.023957) to (7.7780273 8.9868061 30.023957) with tilt (-0.03796552 0.14138595 -0.48310403) triclinic box = (-7.7780273 -8.9868061 -30.023957) to (7.7780273 8.9868061 30.023957) with tilt (-0.03796552 0.14142119 -0.48310403) triclinic box = (-7.7780273 -8.9868061 -30.023957) to (7.7780273 8.9868061 30.023957) with tilt (-0.03796552 0.14142119 -0.48322444) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902533 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592799 estimated relative force accuracy = 9.8152245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.20172444 -7.0800098 -24531.469 -25257.54 -25626.271 -333.04507 -764.8124 3125.1141 -163.26891 -24210.677 -24927.254 -25291.163 -328.68993 -754.81115 3084.2478 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14567 ave 14567 max 14567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790800 ave 790800 max 790800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790800 Ave neighs/atom = 523.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7799655 -8.9868061 -30.023957) to (7.7799655 8.9868061 30.023957) with tilt (-0.03796552 0.14142119 -0.48322444) triclinic box = (-7.7799655 -8.9890456 -30.023957) to (7.7799655 8.9890456 30.023957) with tilt (-0.03796552 0.14142119 -0.48322444) triclinic box = (-7.7799655 -8.9890456 -30.031439) to (7.7799655 8.9890456 30.031439) with tilt (-0.03796552 0.14142119 -0.48322444) triclinic box = (-7.7799655 -8.9890456 -30.031439) to (7.7799655 8.9890456 30.031439) with tilt (-0.037974981 0.14142119 -0.48322444) triclinic box = (-7.7799655 -8.9890456 -30.031439) to (7.7799655 8.9890456 30.031439) with tilt (-0.037974981 0.14145643 -0.48322444) triclinic box = (-7.7799655 -8.9890456 -30.031439) to (7.7799655 8.9890456 30.031439) with tilt (-0.037974981 0.14145643 -0.48334486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032615973 estimated relative force accuracy = 9.8222033e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.21725215 -7.0798745 -26394.134 -27160.524 -27344.635 -367.91965 -735.44713 3186.1782 -163.26579 -26048.985 -26805.353 -26987.057 -363.10846 -725.82988 3144.5134 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14522 ave 14522 max 14522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790308 ave 790308 max 790308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790308 Ave neighs/atom = 522.69048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7819037 -8.9890456 -30.031439) to (7.7819037 8.9890456 30.031439) with tilt (-0.037974981 0.14145643 -0.48334486) triclinic box = (-7.7819037 -8.991285 -30.031439) to (7.7819037 8.991285 30.031439) with tilt (-0.037974981 0.14145643 -0.48334486) triclinic box = (-7.7819037 -8.991285 -30.03892) to (7.7819037 8.991285 30.03892) with tilt (-0.037974981 0.14145643 -0.48334486) triclinic box = (-7.7819037 -8.991285 -30.03892) to (7.7819037 8.991285 30.03892) with tilt (-0.037984442 0.14145643 -0.48334486) triclinic box = (-7.7819037 -8.991285 -30.03892) to (7.7819037 8.991285 30.03892) with tilt (-0.037984442 0.14149167 -0.48334486) triclinic box = (-7.7819037 -8.991285 -30.03892) to (7.7819037 8.991285 30.03892) with tilt (-0.037984442 0.14149167 -0.48346527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022711 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639159 estimated relative force accuracy = 9.8291859e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.23278128 -7.0797294 -28254.772 -29061.333 -29061.179 -402.7841 -706.08893 3247.2087 -163.26244 -27885.292 -28681.306 -28681.154 -397.517 -696.85559 3204.7458 Loop time of 6.82e-07 on 1 procs for 0 steps with 1512 atoms 146.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789768 ave 789768 max 789768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789768 Ave neighs/atom = 522.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7838419 -8.991285 -30.03892) to (7.7838419 8.991285 30.03892) with tilt (-0.037984442 0.14149167 -0.48346527) triclinic box = (-7.7838419 -8.9935244 -30.03892) to (7.7838419 8.9935244 30.03892) with tilt (-0.037984442 0.14149167 -0.48346527) triclinic box = (-7.7838419 -8.9935244 -30.046402) to (7.7838419 8.9935244 30.046402) with tilt (-0.037984442 0.14149167 -0.48346527) triclinic box = (-7.7838419 -8.9935244 -30.046402) to (7.7838419 8.9935244 30.046402) with tilt (-0.037993902 0.14149167 -0.48346527) triclinic box = (-7.7838419 -8.9935244 -30.046402) to (7.7838419 8.9935244 30.046402) with tilt (-0.037993902 0.14152691 -0.48346527) triclinic box = (-7.7838419 -8.9935244 -30.046402) to (7.7838419 8.9935244 30.046402) with tilt (-0.037993902 0.14152691 -0.48358569) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021401 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662358 estimated relative force accuracy = 9.8361722e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.24831248 -7.0795748 -30113.411 -30960.108 -30775.901 -437.54298 -676.76167 3308.2466 -163.25887 -29719.626 -30555.251 -30373.452 -431.82135 -667.91184 3264.9856 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14517 ave 14517 max 14517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789258 ave 789258 max 789258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789258 Ave neighs/atom = 521.99603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7857801 -8.9935244 -30.046402) to (7.7857801 8.9935244 30.046402) with tilt (-0.037993902 0.14152691 -0.48358569) triclinic box = (-7.7857801 -8.9957638 -30.046402) to (7.7857801 8.9957638 30.046402) with tilt (-0.037993902 0.14152691 -0.48358569) triclinic box = (-7.7857801 -8.9957638 -30.053884) to (7.7857801 8.9957638 30.053884) with tilt (-0.037993902 0.14152691 -0.48358569) triclinic box = (-7.7857801 -8.9957638 -30.053884) to (7.7857801 8.9957638 30.053884) with tilt (-0.038003363 0.14152691 -0.48358569) triclinic box = (-7.7857801 -8.9957638 -30.053884) to (7.7857801 8.9957638 30.053884) with tilt (-0.038003363 0.14156215 -0.48358569) triclinic box = (-7.7857801 -8.9957638 -30.053884) to (7.7857801 8.9957638 30.053884) with tilt (-0.038003363 0.14156215 -0.4837061) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020092 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003268557 estimated relative force accuracy = 9.8431623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.26384514 -7.0794105 -31969.94 -32856.768 -32488.67 -472.24276 -647.44479 3369.1583 -163.25509 -31551.877 -32427.109 -32063.825 -466.06737 -638.97833 3325.1007 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14467 ave 14467 max 14467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788502 ave 788502 max 788502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788502 Ave neighs/atom = 521.49603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7877183 -8.9957638 -30.053884) to (7.7877183 8.9957638 30.053884) with tilt (-0.038003363 0.14156215 -0.4837061) triclinic box = (-7.7877183 -8.9980033 -30.053884) to (7.7877183 8.9980033 30.053884) with tilt (-0.038003363 0.14156215 -0.4837061) triclinic box = (-7.7877183 -8.9980033 -30.061365) to (7.7877183 8.9980033 30.061365) with tilt (-0.038003363 0.14156215 -0.4837061) triclinic box = (-7.7877183 -8.9980033 -30.061365) to (7.7877183 8.9980033 30.061365) with tilt (-0.038012824 0.14156215 -0.4837061) triclinic box = (-7.7877183 -8.9980033 -30.061365) to (7.7877183 8.9980033 30.061365) with tilt (-0.038012824 0.14159739 -0.4837061) triclinic box = (-7.7877183 -8.9980033 -30.061365) to (7.7877183 8.9980033 30.061365) with tilt (-0.038012824 0.14159739 -0.48382652) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018783 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708794 estimated relative force accuracy = 9.8501562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.279379 -7.0792364 -33824.408 -34751.574 -34199.682 -506.97695 -618.12656 3429.9442 -163.25107 -33382.095 -34297.137 -33752.462 -500.34735 -610.04348 3385.0917 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14427 ave 14427 max 14427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787878 ave 787878 max 787878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787878 Ave neighs/atom = 521.08333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7896565 -8.9980033 -30.061365) to (7.7896565 8.9980033 30.061365) with tilt (-0.038012824 0.14159739 -0.48382652) triclinic box = (-7.7896565 -9.0002427 -30.061365) to (7.7896565 9.0002427 30.061365) with tilt (-0.038012824 0.14159739 -0.48382652) triclinic box = (-7.7896565 -9.0002427 -30.068847) to (7.7896565 9.0002427 30.068847) with tilt (-0.038012824 0.14159739 -0.48382652) triclinic box = (-7.7896565 -9.0002427 -30.068847) to (7.7896565 9.0002427 30.068847) with tilt (-0.038022284 0.14159739 -0.48382652) triclinic box = (-7.7896565 -9.0002427 -30.068847) to (7.7896565 9.0002427 30.068847) with tilt (-0.038022284 0.14163264 -0.48382652) triclinic box = (-7.7896565 -9.0002427 -30.068847) to (7.7896565 9.0002427 30.068847) with tilt (-0.038022284 0.14163264 -0.48394693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017475 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032732031 estimated relative force accuracy = 9.8571539e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.29491419 -7.0790533 -35677.085 -36644.576 -35908.798 -541.69987 -588.93735 3490.7486 -163.24685 -35210.546 -36165.385 -35439.229 -534.61621 -581.23597 3445.101 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787230 ave 787230 max 787230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787230 Ave neighs/atom = 520.65476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7915947 -9.0002427 -30.068847) to (7.7915947 9.0002427 30.068847) with tilt (-0.038022284 0.14163264 -0.48394693) triclinic box = (-7.7915947 -9.0024821 -30.068847) to (7.7915947 9.0024821 30.068847) with tilt (-0.038022284 0.14163264 -0.48394693) triclinic box = (-7.7915947 -9.0024821 -30.076329) to (7.7915947 9.0024821 30.076329) with tilt (-0.038022284 0.14163264 -0.48394693) triclinic box = (-7.7915947 -9.0024821 -30.076329) to (7.7915947 9.0024821 30.076329) with tilt (-0.038031745 0.14163264 -0.48394693) triclinic box = (-7.7915947 -9.0024821 -30.076329) to (7.7915947 9.0024821 30.076329) with tilt (-0.038031745 0.14166788 -0.48394693) triclinic box = (-7.7915947 -9.0024821 -30.076329) to (7.7915947 9.0024821 30.076329) with tilt (-0.038031745 0.14166788 -0.48406734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016166 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003275528 estimated relative force accuracy = 9.8641554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21485 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0.31045191 -7.0788603 -37527.682 -38535.391 -37615.944 -576.41002 -559.7201 3551.4455 -163.2424 -37036.943 -38031.474 -37124.05 -568.87246 -552.40079 3505.0042 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786438 ave 786438 max 786438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786438 Ave neighs/atom = 520.13095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 652.41719180607185535 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7508924 -9.0024821 -30.076329) to (7.7508924 9.0024821 30.076329) with tilt (-0.038031745 0.14166788 -0.48406734) triclinic box = (-7.7508924 -8.9554542 -30.076329) to (7.7508924 8.9554542 30.076329) with tilt (-0.038031745 0.14166788 -0.48406734) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.038031745 0.14166788 -0.48406734) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14166788 -0.48406734) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14092782 -0.48406734) triclinic box = (-7.7508924 -8.9554542 -29.919214) to (7.7508924 8.9554542 29.919214) with tilt (-0.037833072 0.14092782 -0.48153863) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043687 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032269679 estimated relative force accuracy = 9.7179179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21485 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21485 0 -7.0809047 1755.8467 1594.8352 -1367.4967 156.32172 -1179.4295 2262.2525 -163.28954 1732.8859 1573.98 -1349.6143 154.27754 -1164.0064 2232.6696 21515 0 -7.0809171 44.396496 52.404379 34.210803 1.1612386 -66.609159 7.362005 -163.28983 43.815934 51.719101 33.763437 1.1460534 -65.738129 7.265734 Loop time of 1.52462 on 1 procs for 30 steps with 1512 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 = -163.289542693343 -163.28982868392 -163.28982868392 Force two-norm initial, final = 678.93507 18.525983 Force max component initial, final = 419.8765 12.093003 Final line search alpha, max atom move = 3.0325183e-08 3.6672254e-07 Iterations, force evaluations = 30 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77885 | 0.77885 | 0.77885 | 0.0 | 51.09 Bond | 0.050751 | 0.050751 | 0.050751 | 0.0 | 3.33 Kspace | 0.25521 | 0.25521 | 0.25521 | 0.0 | 16.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022894 | 0.0022894 | 0.0022894 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00030356 | 0.00030356 | 0.00030356 | 0.0 | 0.02 Other | | 0.4372 | | | 28.68 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798132 ave 798132 max 798132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798132 Ave neighs/atom = 527.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042449 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032299068 estimated relative force accuracy = 9.7267683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 21515 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21515 0.035574389 -7.0809171 44.383412 50.574283 34.203612 1.1086785 -66.619976 7.2860402 -163.28983 43.803022 49.912936 33.756341 1.0941806 -65.748805 7.1907626 21670 0.00042660453 -7.0809303 -158.55283 -341.90655 -2665.8579 116.64493 -965.25642 2128.765 -163.29013 -156.47948 -337.43553 -2630.9972 115.11959 -952.63402 2100.9277 Loop time of 3.44315 on 1 procs for 155 steps with 1512 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 = -163.289828653187 -163.29013239723 -163.290132593215 Force two-norm initial, final = 22.817479 0.22998479 Force max component initial, final = 0.8203649 0.0098377343 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 155 156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4777 | 2.4777 | 2.4777 | 0.0 | 71.96 Bond | 0.14456 | 0.14456 | 0.14456 | 0.0 | 4.20 Kspace | 0.80868 | 0.80868 | 0.80868 | 0.0 | 23.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0073373 | 0.0073373 | 0.0073373 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004889 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797934 ave 797934 max 797934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797934 Ave neighs/atom = 527.73413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-7.7142638 -8.9580515 -29.909288) to (7.7142638 8.9580515 29.909288) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7142638 -8.9132613 -29.909288) to (7.7142638 8.9132613 29.909288) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7142638 -8.9132613 -29.759742) to (7.7142638 8.9132613 29.759742) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7142638 -8.9132613 -29.759742) to (7.7142638 8.9132613 29.759742) with tilt (-0.03805625 0.11632297 -0.43422367) triclinic box = (-7.7142638 -8.9132613 -29.759742) to (7.7142638 8.9132613 29.759742) with tilt (-0.03805625 0.11574135 -0.43422367) triclinic box = (-7.7142638 -8.9132613 -29.759742) to (7.7142638 8.9132613 29.759742) with tilt (-0.03805625 0.11574135 -0.43205255) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068741 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031841381 estimated relative force accuracy = 9.5889372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.30982884 -7.0791413 38074.985 38709.721 32637.64 822.09705 -1559.3903 870.02927 -163.24888 37577.088 38203.524 32210.847 811.34671 -1538.9986 858.65213 Loop time of 9.82e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810090 ave 810090 max 810090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810090 Ave neighs/atom = 535.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7162021 -8.9132613 -29.759742) to (7.7162021 8.9132613 29.759742) with tilt (-0.03805625 0.11574135 -0.43205255) triclinic box = (-7.7162021 -8.9155008 -29.759742) to (7.7162021 8.9155008 29.759742) with tilt (-0.03805625 0.11574135 -0.43205255) triclinic box = (-7.7162021 -8.9155008 -29.767219) to (7.7162021 8.9155008 29.767219) with tilt (-0.03805625 0.11574135 -0.43205255) triclinic box = (-7.7162021 -8.9155008 -29.767219) to (7.7162021 8.9155008 29.767219) with tilt (-0.038065811 0.11574135 -0.43205255) triclinic box = (-7.7162021 -8.9155008 -29.767219) to (7.7162021 8.9155008 29.767219) with tilt (-0.038065811 0.11577043 -0.43205255) triclinic box = (-7.7162021 -8.9155008 -29.767219) to (7.7162021 8.9155008 29.767219) with tilt (-0.038065811 0.11577043 -0.4321611) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067424 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031864146 estimated relative force accuracy = 9.5957929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.29435059 -7.0793216 36143.223 36737.117 30853.606 786.65392 -1529.364 933.60388 -163.25303 35670.588 36256.715 30450.141 776.36706 -1509.3649 921.39539 Loop time of 7.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809442 ave 809442 max 809442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809442 Ave neighs/atom = 535.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7181403 -8.9155008 -29.767219) to (7.7181403 8.9155008 29.767219) with tilt (-0.038065811 0.11577043 -0.4321611) triclinic box = (-7.7181403 -8.9177403 -29.767219) to (7.7181403 8.9177403 29.767219) with tilt (-0.038065811 0.11577043 -0.4321611) triclinic box = (-7.7181403 -8.9177403 -29.774696) to (7.7181403 8.9177403 29.774696) with tilt (-0.038065811 0.11577043 -0.4321611) triclinic box = (-7.7181403 -8.9177403 -29.774696) to (7.7181403 8.9177403 29.774696) with tilt (-0.038075373 0.11577043 -0.4321611) triclinic box = (-7.7181403 -8.9177403 -29.774696) to (7.7181403 8.9177403 29.774696) with tilt (-0.038075373 0.11579952 -0.4321611) triclinic box = (-7.7181403 -8.9177403 -29.774696) to (7.7181403 8.9177403 29.774696) with tilt (-0.038075373 0.11579952 -0.43226966) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066108 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031886924 estimated relative force accuracy = 9.6026524e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.27887387 -7.0794928 34213.664 34766.634 29071.512 751.27219 -1499.4293 997.04975 -163.25698 33766.261 34312 28691.351 741.448 -1479.8216 984.01159 Loop time of 7.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808911 ave 808911 max 808911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808911 Ave neighs/atom = 534.99405 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7200786 -8.9177403 -29.774696) to (7.7200786 8.9177403 29.774696) with tilt (-0.038075373 0.11579952 -0.43226966) triclinic box = (-7.7200786 -8.9199798 -29.774696) to (7.7200786 8.9199798 29.774696) with tilt (-0.038075373 0.11579952 -0.43226966) triclinic box = (-7.7200786 -8.9199798 -29.782174) to (7.7200786 8.9199798 29.782174) with tilt (-0.038075373 0.11579952 -0.43226966) triclinic box = (-7.7200786 -8.9199798 -29.782174) to (7.7200786 8.9199798 29.782174) with tilt (-0.038084935 0.11579952 -0.43226966) triclinic box = (-7.7200786 -8.9199798 -29.782174) to (7.7200786 8.9199798 29.782174) with tilt (-0.038084935 0.1158286 -0.43226966) triclinic box = (-7.7200786 -8.9199798 -29.782174) to (7.7200786 8.9199798 29.782174) with tilt (-0.038084935 0.1158286 -0.43237822) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064792 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031909714 estimated relative force accuracy = 9.6095157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.26339474 -7.0796543 32286.195 32798.286 27291.487 715.87294 -1469.5292 1060.4403 -163.26071 31863.997 32369.392 26934.604 706.51166 -1450.3125 1046.5732 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808320 ave 808320 max 808320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808320 Ave neighs/atom = 534.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7220168 -8.9199798 -29.782174) to (7.7220168 8.9199798 29.782174) with tilt (-0.038084935 0.1158286 -0.43237822) triclinic box = (-7.7220168 -8.9222193 -29.782174) to (7.7220168 8.9222193 29.782174) with tilt (-0.038084935 0.1158286 -0.43237822) triclinic box = (-7.7220168 -8.9222193 -29.789651) to (7.7220168 8.9222193 29.789651) with tilt (-0.038084935 0.1158286 -0.43237822) triclinic box = (-7.7220168 -8.9222193 -29.789651) to (7.7220168 8.9222193 29.789651) with tilt (-0.038094497 0.1158286 -0.43237822) triclinic box = (-7.7220168 -8.9222193 -29.789651) to (7.7220168 8.9222193 29.789651) with tilt (-0.038094497 0.11585768 -0.43237822) triclinic box = (-7.7220168 -8.9222193 -29.789651) to (7.7220168 8.9222193 29.789651) with tilt (-0.038094497 0.11585768 -0.43248677) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063476 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031932517 estimated relative force accuracy = 9.6163828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.24791427 -7.0798061 30360.863 30832.04 25513.522 680.53465 -1439.6553 1123.8606 -163.26421 29963.842 30428.858 25179.889 671.63548 -1420.8293 1109.1642 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807504 ave 807504 max 807504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807504 Ave neighs/atom = 534.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7239551 -8.9222193 -29.789651) to (7.7239551 8.9222193 29.789651) with tilt (-0.038094497 0.11585768 -0.43248677) triclinic box = (-7.7239551 -8.9244588 -29.789651) to (7.7239551 8.9244588 29.789651) with tilt (-0.038094497 0.11585768 -0.43248677) triclinic box = (-7.7239551 -8.9244588 -29.797128) to (7.7239551 8.9244588 29.797128) with tilt (-0.038094497 0.11585768 -0.43248677) triclinic box = (-7.7239551 -8.9244588 -29.797128) to (7.7239551 8.9244588 29.797128) with tilt (-0.038104059 0.11585768 -0.43248677) triclinic box = (-7.7239551 -8.9244588 -29.797128) to (7.7239551 8.9244588 29.797128) with tilt (-0.038104059 0.11588676 -0.43248677) triclinic box = (-7.7239551 -8.9244588 -29.797128) to (7.7239551 8.9244588 29.797128) with tilt (-0.038104059 0.11588676 -0.43259533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906216 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031955333 estimated relative force accuracy = 9.6232536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.23243205 -7.0799477 28437.959 28867.933 23737.867 645.16127 -1409.8656 1187.1216 -163.26747 28066.083 28490.434 23427.454 636.72467 -1391.4291 1171.5979 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807054 ave 807054 max 807054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807054 Ave neighs/atom = 533.76587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7258934 -8.9244588 -29.797128) to (7.7258934 8.9244588 29.797128) with tilt (-0.038104059 0.11588676 -0.43259533) triclinic box = (-7.7258934 -8.9266983 -29.797128) to (7.7258934 8.9266983 29.797128) with tilt (-0.038104059 0.11588676 -0.43259533) triclinic box = (-7.7258934 -8.9266983 -29.804606) to (7.7258934 8.9266983 29.804606) with tilt (-0.038104059 0.11588676 -0.43259533) triclinic box = (-7.7258934 -8.9266983 -29.804606) to (7.7258934 8.9266983 29.804606) with tilt (-0.038113621 0.11588676 -0.43259533) triclinic box = (-7.7258934 -8.9266983 -29.804606) to (7.7258934 8.9266983 29.804606) with tilt (-0.038113621 0.11591584 -0.43259533) triclinic box = (-7.7258934 -8.9266983 -29.804606) to (7.7258934 8.9266983 29.804606) with tilt (-0.038113621 0.11591584 -0.43270388) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060844 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031978161 estimated relative force accuracy = 9.6301282e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.21694875 -7.0800805 26516.908 26905.862 21963.78 609.78171 -1379.931 1250.3513 -163.27054 26170.153 26554.021 21676.565 601.80776 -1361.8861 1234.0008 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806442 ave 806442 max 806442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806442 Ave neighs/atom = 533.36111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7278316 -8.9266983 -29.804606) to (7.7278316 8.9266983 29.804606) with tilt (-0.038113621 0.11591584 -0.43270388) triclinic box = (-7.7278316 -8.9289379 -29.804606) to (7.7278316 8.9289379 29.804606) with tilt (-0.038113621 0.11591584 -0.43270388) triclinic box = (-7.7278316 -8.9289379 -29.812083) to (7.7278316 8.9289379 29.812083) with tilt (-0.038113621 0.11591584 -0.43270388) triclinic box = (-7.7278316 -8.9289379 -29.812083) to (7.7278316 8.9289379 29.812083) with tilt (-0.038123183 0.11591584 -0.43270388) triclinic box = (-7.7278316 -8.9289379 -29.812083) to (7.7278316 8.9289379 29.812083) with tilt (-0.038123183 0.11594492 -0.43270388) triclinic box = (-7.7278316 -8.9289379 -29.812083) to (7.7278316 8.9289379 29.812083) with tilt (-0.038123183 0.11594492 -0.43281244) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059529 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032001001 estimated relative force accuracy = 9.6370065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.20146287 -7.0802035 24597.889 24945.923 20191.664 574.43109 -1350.1805 1313.4979 -163.27337 24276.229 24619.712 19927.623 566.91941 -1332.5246 1296.3216 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805818 ave 805818 max 805818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805818 Ave neighs/atom = 532.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7297699 -8.9289379 -29.812083) to (7.7297699 8.9289379 29.812083) with tilt (-0.038123183 0.11594492 -0.43281244) triclinic box = (-7.7297699 -8.9311774 -29.812083) to (7.7297699 8.9311774 29.812083) with tilt (-0.038123183 0.11594492 -0.43281244) triclinic box = (-7.7297699 -8.9311774 -29.81956) to (7.7297699 8.9311774 29.81956) with tilt (-0.038123183 0.11594492 -0.43281244) triclinic box = (-7.7297699 -8.9311774 -29.81956) to (7.7297699 8.9311774 29.81956) with tilt (-0.038132745 0.11594492 -0.43281244) triclinic box = (-7.7297699 -8.9311774 -29.81956) to (7.7297699 8.9311774 29.81956) with tilt (-0.038132745 0.115974 -0.43281244) triclinic box = (-7.7297699 -8.9311774 -29.81956) to (7.7297699 8.9311774 29.81956) with tilt (-0.038132745 0.115974 -0.432921) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058214 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032023854 estimated relative force accuracy = 9.6438887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.18597779 -7.0803166 22681.03 22988.298 18421.631 538.89465 -1320.4917 1376.6818 -163.27598 22384.437 22687.686 18180.737 531.84767 -1303.224 1358.6793 Loop time of 7.72e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805044 ave 805044 max 805044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805044 Ave neighs/atom = 532.43651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7317081 -8.9311774 -29.81956) to (7.7317081 8.9311774 29.81956) with tilt (-0.038132745 0.115974 -0.432921) triclinic box = (-7.7317081 -8.9334169 -29.81956) to (7.7317081 8.9334169 29.81956) with tilt (-0.038132745 0.115974 -0.432921) triclinic box = (-7.7317081 -8.9334169 -29.827038) to (7.7317081 8.9334169 29.827038) with tilt (-0.038132745 0.115974 -0.432921) triclinic box = (-7.7317081 -8.9334169 -29.827038) to (7.7317081 8.9334169 29.827038) with tilt (-0.038142306 0.115974 -0.432921) triclinic box = (-7.7317081 -8.9334169 -29.827038) to (7.7317081 8.9334169 29.827038) with tilt (-0.038142306 0.11600308 -0.432921) triclinic box = (-7.7317081 -8.9334169 -29.827038) to (7.7317081 8.9334169 29.827038) with tilt (-0.038142306 0.11600308 -0.43302955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056899 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003204672 estimated relative force accuracy = 9.6507745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.17048947 -7.0804204 20766.21 21032.705 16653.545 503.46813 -1290.6283 1439.6744 -163.27838 20494.656 20757.665 16435.771 496.88441 -1273.7511 1420.8481 Loop time of 7.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804522 ave 804522 max 804522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804522 Ave neighs/atom = 532.09127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7336464 -8.9334169 -29.827038) to (7.7336464 8.9334169 29.827038) with tilt (-0.038142306 0.11600308 -0.43302955) triclinic box = (-7.7336464 -8.9356564 -29.827038) to (7.7336464 8.9356564 29.827038) with tilt (-0.038142306 0.11600308 -0.43302955) triclinic box = (-7.7336464 -8.9356564 -29.834515) to (7.7336464 8.9356564 29.834515) with tilt (-0.038142306 0.11600308 -0.43302955) triclinic box = (-7.7336464 -8.9356564 -29.834515) to (7.7336464 8.9356564 29.834515) with tilt (-0.038151868 0.11600308 -0.43302955) triclinic box = (-7.7336464 -8.9356564 -29.834515) to (7.7336464 8.9356564 29.834515) with tilt (-0.038151868 0.11603216 -0.43302955) triclinic box = (-7.7336464 -8.9356564 -29.834515) to (7.7336464 8.9356564 29.834515) with tilt (-0.038151868 0.11603216 -0.43313811) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055585 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032069598 estimated relative force accuracy = 9.6576642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.15499893 -7.0805149 18853.486 19078.986 14887.327 468.17284 -1260.9231 1502.6113 -163.28055 18606.944 18829.495 14692.649 462.05067 -1244.4343 1482.962 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803952 ave 803952 max 803952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803952 Ave neighs/atom = 531.71429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7355846 -8.9356564 -29.834515) to (7.7355846 8.9356564 29.834515) with tilt (-0.038151868 0.11603216 -0.43313811) triclinic box = (-7.7355846 -8.9378959 -29.834515) to (7.7355846 8.9378959 29.834515) with tilt (-0.038151868 0.11603216 -0.43313811) triclinic box = (-7.7355846 -8.9378959 -29.841992) to (7.7355846 8.9378959 29.841992) with tilt (-0.038151868 0.11603216 -0.43313811) triclinic box = (-7.7355846 -8.9378959 -29.841992) to (7.7355846 8.9378959 29.841992) with tilt (-0.03816143 0.11603216 -0.43313811) triclinic box = (-7.7355846 -8.9378959 -29.841992) to (7.7355846 8.9378959 29.841992) with tilt (-0.03816143 0.11606124 -0.43313811) triclinic box = (-7.7355846 -8.9378959 -29.841992) to (7.7355846 8.9378959 29.841992) with tilt (-0.03816143 0.11606124 -0.43324666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905427 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032092489 estimated relative force accuracy = 9.6645576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.13950631 -7.0805995 16942.903 17127.687 13123.157 432.69174 -1231.2366 1565.5477 -163.28251 16721.345 16903.713 12951.548 427.03354 -1215.136 1545.0755 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803358 ave 803358 max 803358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803358 Ave neighs/atom = 531.32143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7375229 -8.9378959 -29.841992) to (7.7375229 8.9378959 29.841992) with tilt (-0.03816143 0.11606124 -0.43324666) triclinic box = (-7.7375229 -8.9401354 -29.841992) to (7.7375229 8.9401354 29.841992) with tilt (-0.03816143 0.11606124 -0.43324666) triclinic box = (-7.7375229 -8.9401354 -29.84947) to (7.7375229 8.9401354 29.84947) with tilt (-0.03816143 0.11606124 -0.43324666) triclinic box = (-7.7375229 -8.9401354 -29.84947) to (7.7375229 8.9401354 29.84947) with tilt (-0.038170992 0.11606124 -0.43324666) triclinic box = (-7.7375229 -8.9401354 -29.84947) to (7.7375229 8.9401354 29.84947) with tilt (-0.038170992 0.11609032 -0.43324666) triclinic box = (-7.7375229 -8.9401354 -29.84947) to (7.7375229 8.9401354 29.84947) with tilt (-0.038170992 0.11609032 -0.43335522) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052956 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032115392 estimated relative force accuracy = 9.6714549e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.12401275 -7.0806744 15034.379 15178.411 11361.106 397.35452 -1201.5319 1628.4455 -163.28423 14837.779 14979.927 11212.54 392.15842 -1185.8198 1607.1507 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802782 ave 802782 max 802782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802782 Ave neighs/atom = 530.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7394612 -8.9401354 -29.84947) to (7.7394612 8.9401354 29.84947) with tilt (-0.038170992 0.11609032 -0.43335522) triclinic box = (-7.7394612 -8.9423749 -29.84947) to (7.7394612 8.9423749 29.84947) with tilt (-0.038170992 0.11609032 -0.43335522) triclinic box = (-7.7394612 -8.9423749 -29.856947) to (7.7394612 8.9423749 29.856947) with tilt (-0.038170992 0.11609032 -0.43335522) triclinic box = (-7.7394612 -8.9423749 -29.856947) to (7.7394612 8.9423749 29.856947) with tilt (-0.038180554 0.11609032 -0.43335522) triclinic box = (-7.7394612 -8.9423749 -29.856947) to (7.7394612 8.9423749 29.856947) with tilt (-0.038180554 0.1161194 -0.43335522) triclinic box = (-7.7394612 -8.9423749 -29.856947) to (7.7394612 8.9423749 29.856947) with tilt (-0.038180554 0.1161194 -0.43346377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051642 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032138307 estimated relative force accuracy = 9.6783558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.10851719 -7.0807399 13127.782 13231.066 9600.9815 362.19862 -1171.9267 1691.2059 -163.28574 12956.114 13058.047 9475.432 357.46224 -1156.6018 1669.0904 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802158 ave 802158 max 802158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802158 Ave neighs/atom = 530.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7413994 -8.9423749 -29.856947) to (7.7413994 8.9423749 29.856947) with tilt (-0.038180554 0.1161194 -0.43346377) triclinic box = (-7.7413994 -8.9446144 -29.856947) to (7.7413994 8.9446144 29.856947) with tilt (-0.038180554 0.1161194 -0.43346377) triclinic box = (-7.7413994 -8.9446144 -29.864424) to (7.7413994 8.9446144 29.864424) with tilt (-0.038180554 0.1161194 -0.43346377) triclinic box = (-7.7413994 -8.9446144 -29.864424) to (7.7413994 8.9446144 29.864424) with tilt (-0.038190116 0.1161194 -0.43346377) triclinic box = (-7.7413994 -8.9446144 -29.864424) to (7.7413994 8.9446144 29.864424) with tilt (-0.038190116 0.11614848 -0.43346377) triclinic box = (-7.7413994 -8.9446144 -29.864424) to (7.7413994 8.9446144 29.864424) with tilt (-0.038190116 0.11614848 -0.43357233) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050328 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032161236 estimated relative force accuracy = 9.6852606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.093019965 -7.0807964 11223.274 11285.655 7842.5846 327.08139 -1142.281 1753.9216 -163.28704 11076.51 11138.076 7740.0293 322.80424 -1127.3437 1730.986 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801522 ave 801522 max 801522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801522 Ave neighs/atom = 530.10714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7433377 -8.9446144 -29.864424) to (7.7433377 8.9446144 29.864424) with tilt (-0.038190116 0.11614848 -0.43357233) triclinic box = (-7.7433377 -8.946854 -29.864424) to (7.7433377 8.946854 29.864424) with tilt (-0.038190116 0.11614848 -0.43357233) triclinic box = (-7.7433377 -8.946854 -29.871902) to (7.7433377 8.946854 29.871902) with tilt (-0.038190116 0.11614848 -0.43357233) triclinic box = (-7.7433377 -8.946854 -29.871902) to (7.7433377 8.946854 29.871902) with tilt (-0.038199678 0.11614848 -0.43357233) triclinic box = (-7.7433377 -8.946854 -29.871902) to (7.7433377 8.946854 29.871902) with tilt (-0.038199678 0.11617756 -0.43357233) triclinic box = (-7.7433377 -8.946854 -29.871902) to (7.7433377 8.946854 29.871902) with tilt (-0.038199678 0.11617756 -0.43368089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049014 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032184176 estimated relative force accuracy = 9.6921691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.077523168 -7.0808429 9320.9141 9342.4873 6086.2461 292.0204 -1112.6878 1816.5486 -163.28812 9199.027 9220.3181 6006.6579 288.20172 -1098.1374 1792.7941 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800784 ave 800784 max 800784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800784 Ave neighs/atom = 529.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7452759 -8.946854 -29.871902) to (7.7452759 8.946854 29.871902) with tilt (-0.038199678 0.11617756 -0.43368089) triclinic box = (-7.7452759 -8.9490935 -29.871902) to (7.7452759 8.9490935 29.871902) with tilt (-0.038199678 0.11617756 -0.43368089) triclinic box = (-7.7452759 -8.9490935 -29.879379) to (7.7452759 8.9490935 29.879379) with tilt (-0.038199678 0.11617756 -0.43368089) triclinic box = (-7.7452759 -8.9490935 -29.879379) to (7.7452759 8.9490935 29.879379) with tilt (-0.038209239 0.11617756 -0.43368089) triclinic box = (-7.7452759 -8.9490935 -29.879379) to (7.7452759 8.9490935 29.879379) with tilt (-0.038209239 0.11620665 -0.43368089) triclinic box = (-7.7452759 -8.9490935 -29.879379) to (7.7452759 8.9490935 29.879379) with tilt (-0.038209239 0.11620665 -0.43378944) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047701 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032207129 estimated relative force accuracy = 9.6990814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.062022586 -7.0808796 7420.6877 7401.53 4331.9304 256.91599 -1083.0939 1879.1642 -163.28896 7323.6494 7304.7422 4275.2829 253.55637 -1068.9306 1854.5909 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 529.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7472142 -8.9490935 -29.879379) to (7.7472142 8.9490935 29.879379) with tilt (-0.038209239 0.11620665 -0.43378944) triclinic box = (-7.7472142 -8.951333 -29.879379) to (7.7472142 8.951333 29.879379) with tilt (-0.038209239 0.11620665 -0.43378944) triclinic box = (-7.7472142 -8.951333 -29.886856) to (7.7472142 8.951333 29.886856) with tilt (-0.038209239 0.11620665 -0.43378944) triclinic box = (-7.7472142 -8.951333 -29.886856) to (7.7472142 8.951333 29.886856) with tilt (-0.038218801 0.11620665 -0.43378944) triclinic box = (-7.7472142 -8.951333 -29.886856) to (7.7472142 8.951333 29.886856) with tilt (-0.038218801 0.11623573 -0.43378944) triclinic box = (-7.7472142 -8.951333 -29.886856) to (7.7472142 8.951333 29.886856) with tilt (-0.038218801 0.11623573 -0.433898) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046388 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032230095 estimated relative force accuracy = 9.7059974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.046520729 -7.0809064 5522.6047 5462.7168 2579.5957 221.88266 -1053.5029 1941.6848 -163.28958 5450.3871 5391.2823 2545.863 218.98116 -1039.7265 1916.2939 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799770 ave 799770 max 799770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799770 Ave neighs/atom = 528.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7491524 -8.951333 -29.886856) to (7.7491524 8.951333 29.886856) with tilt (-0.038218801 0.11623573 -0.433898) triclinic box = (-7.7491524 -8.9535725 -29.886856) to (7.7491524 8.9535725 29.886856) with tilt (-0.038218801 0.11623573 -0.433898) triclinic box = (-7.7491524 -8.9535725 -29.894334) to (7.7491524 8.9535725 29.894334) with tilt (-0.038218801 0.11623573 -0.433898) triclinic box = (-7.7491524 -8.9535725 -29.894334) to (7.7491524 8.9535725 29.894334) with tilt (-0.038228363 0.11623573 -0.433898) triclinic box = (-7.7491524 -8.9535725 -29.894334) to (7.7491524 8.9535725 29.894334) with tilt (-0.038228363 0.11626481 -0.433898) triclinic box = (-7.7491524 -8.9535725 -29.894334) to (7.7491524 8.9535725 29.894334) with tilt (-0.038228363 0.11626481 -0.43400655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045075 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032253073 estimated relative force accuracy = 9.7129173e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.031016799 -7.0809242 3626.9885 3525.7998 829.19471 186.68915 -1024.1357 2004.146 -163.28999 3579.5594 3479.6938 818.35155 184.24787 -1010.7433 1977.9383 Loop time of 5.62e-07 on 1 procs for 0 steps with 1512 atoms 355.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799200 ave 799200 max 799200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799200 Ave neighs/atom = 528.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7510907 -8.9535725 -29.894334) to (7.7510907 8.9535725 29.894334) with tilt (-0.038228363 0.11626481 -0.43400655) triclinic box = (-7.7510907 -8.955812 -29.894334) to (7.7510907 8.955812 29.894334) with tilt (-0.038228363 0.11626481 -0.43400655) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038228363 0.11626481 -0.43400655) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11626481 -0.43400655) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11629389 -0.43400655) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11629389 -0.43411511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043762 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032276064 estimated relative force accuracy = 9.7198409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.015511923 -7.0809319 1733.3211 1590.9759 -919.31282 151.55941 -994.71982 2066.4551 -163.29017 1710.6549 1570.1711 -907.29121 149.57751 -981.71213 2039.4326 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798654 ave 798654 max 798654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798654 Ave neighs/atom = 528.21032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753029 -8.955812 -29.901811) to (7.753029 8.955812 29.901811) with tilt (-0.038237925 0.11629389 -0.43411511) triclinic box = (-7.753029 -8.9580515 -29.901811) to (7.753029 8.9580515 29.901811) with tilt (-0.038237925 0.11629389 -0.43411511) triclinic box = (-7.753029 -8.9580515 -29.909288) to (7.753029 8.9580515 29.909288) with tilt (-0.038237925 0.11629389 -0.43411511) triclinic box = (-7.753029 -8.9580515 -29.909288) to (7.753029 8.9580515 29.909288) with tilt (-0.038247487 0.11629389 -0.43411511) triclinic box = (-7.753029 -8.9580515 -29.909288) to (7.753029 8.9580515 29.909288) with tilt (-0.038247487 0.11632297 -0.43411511) triclinic box = (-7.753029 -8.9580515 -29.909288) to (7.753029 8.9580515 29.909288) with tilt (-0.038247487 0.11632297 -0.43422367) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042449 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032299068 estimated relative force accuracy = 9.7267683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.00042660453 -7.0809303 -158.55283 -341.90655 -2665.8579 116.64493 -965.25642 2128.765 -163.29013 -156.47948 -337.43553 -2630.9972 115.11959 -952.63402 2100.9277 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798066 ave 798066 max 798066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798066 Ave neighs/atom = 527.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7549672 -8.9580515 -29.909288) to (7.7549672 8.9580515 29.909288) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7549672 -8.960291 -29.909288) to (7.7549672 8.960291 29.909288) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7549672 -8.960291 -29.916766) to (7.7549672 8.960291 29.916766) with tilt (-0.038247487 0.11632297 -0.43422367) triclinic box = (-7.7549672 -8.960291 -29.916766) to (7.7549672 8.960291 29.916766) with tilt (-0.038257049 0.11632297 -0.43422367) triclinic box = (-7.7549672 -8.960291 -29.916766) to (7.7549672 8.960291 29.916766) with tilt (-0.038257049 0.11635205 -0.43422367) triclinic box = (-7.7549672 -8.960291 -29.916766) to (7.7549672 8.960291 29.916766) with tilt (-0.038257049 0.11635205 -0.43433222) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041137 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032322083 estimated relative force accuracy = 9.7336994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.015518503 -7.0809199 -2048.6193 -2272.7921 -4410.5649 81.655503 -935.80026 2191.0926 -163.28989 -2021.8301 -2243.0714 -4352.8891 80.587716 -923.56305 2162.4403 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797448 ave 797448 max 797448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797448 Ave neighs/atom = 527.4127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7569055 -8.960291 -29.916766) to (7.7569055 8.960291 29.916766) with tilt (-0.038257049 0.11635205 -0.43433222) triclinic box = (-7.7569055 -8.9625305 -29.916766) to (7.7569055 8.9625305 29.916766) with tilt (-0.038257049 0.11635205 -0.43433222) triclinic box = (-7.7569055 -8.9625305 -29.924243) to (7.7569055 8.9625305 29.924243) with tilt (-0.038257049 0.11635205 -0.43433222) triclinic box = (-7.7569055 -8.9625305 -29.924243) to (7.7569055 8.9625305 29.924243) with tilt (-0.038266611 0.11635205 -0.43433222) triclinic box = (-7.7569055 -8.9625305 -29.924243) to (7.7569055 8.9625305 29.924243) with tilt (-0.038266611 0.11638113 -0.43433222) triclinic box = (-7.7569055 -8.9625305 -29.924243) to (7.7569055 8.9625305 29.924243) with tilt (-0.038266611 0.11638113 -0.43444078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039825 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032345112 estimated relative force accuracy = 9.7406343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.031028542 -7.0808997 -3936.6247 -4201.4921 -6153.3619 46.852604 -906.33986 2253.337 -163.28943 -3885.1465 -4146.5503 -6072.896 46.239925 -894.4879 2223.8707 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796884 ave 796884 max 796884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796884 Ave neighs/atom = 527.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7588437 -8.9625305 -29.924243) to (7.7588437 8.9625305 29.924243) with tilt (-0.038266611 0.11638113 -0.43444078) triclinic box = (-7.7588437 -8.9647701 -29.924243) to (7.7588437 8.9647701 29.924243) with tilt (-0.038266611 0.11638113 -0.43444078) triclinic box = (-7.7588437 -8.9647701 -29.93172) to (7.7588437 8.9647701 29.93172) with tilt (-0.038266611 0.11638113 -0.43444078) triclinic box = (-7.7588437 -8.9647701 -29.93172) to (7.7588437 8.9647701 29.93172) with tilt (-0.038276173 0.11638113 -0.43444078) triclinic box = (-7.7588437 -8.9647701 -29.93172) to (7.7588437 8.9647701 29.93172) with tilt (-0.038276173 0.11641021 -0.43444078) triclinic box = (-7.7588437 -8.9647701 -29.93172) to (7.7588437 8.9647701 29.93172) with tilt (-0.038276173 0.11641021 -0.43454933) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038513 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032368153 estimated relative force accuracy = 9.747573e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.046539822 -7.0808701 -5822.6532 -6128.2183 -7894.2409 11.988594 -876.93654 2315.5006 -163.28874 -5746.5119 -6048.0813 -7791.01 11.831823 -865.46908 2285.2214 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796374 ave 796374 max 796374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796374 Ave neighs/atom = 526.70238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.760782 -8.9647701 -29.93172) to (7.760782 8.9647701 29.93172) with tilt (-0.038276173 0.11641021 -0.43454933) triclinic box = (-7.760782 -8.9670096 -29.93172) to (7.760782 8.9670096 29.93172) with tilt (-0.038276173 0.11641021 -0.43454933) triclinic box = (-7.760782 -8.9670096 -29.939197) to (7.760782 8.9670096 29.939197) with tilt (-0.038276173 0.11641021 -0.43454933) triclinic box = (-7.760782 -8.9670096 -29.939197) to (7.760782 8.9670096 29.939197) with tilt (-0.038285734 0.11641021 -0.43454933) triclinic box = (-7.760782 -8.9670096 -29.939197) to (7.760782 8.9670096 29.939197) with tilt (-0.038285734 0.11643929 -0.43454933) triclinic box = (-7.760782 -8.9670096 -29.939197) to (7.760782 8.9670096 29.939197) with tilt (-0.038285734 0.11643929 -0.43465789) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037201 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032391206 estimated relative force accuracy = 9.7545155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.062053571 -7.0808308 -7706.6162 -8052.9388 -9632.9932 -22.864001 -847.52596 2377.5135 -163.28784 -7605.8388 -7947.6327 -9507.0251 -22.565014 -836.44309 2346.4234 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795978 ave 795978 max 795978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795978 Ave neighs/atom = 526.44048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7627202 -8.9670096 -29.939197) to (7.7627202 8.9670096 29.939197) with tilt (-0.038285734 0.11643929 -0.43465789) triclinic box = (-7.7627202 -8.9692491 -29.939197) to (7.7627202 8.9692491 29.939197) with tilt (-0.038285734 0.11643929 -0.43465789) triclinic box = (-7.7627202 -8.9692491 -29.946675) to (7.7627202 8.9692491 29.946675) with tilt (-0.038285734 0.11643929 -0.43465789) triclinic box = (-7.7627202 -8.9692491 -29.946675) to (7.7627202 8.9692491 29.946675) with tilt (-0.038295296 0.11643929 -0.43465789) triclinic box = (-7.7627202 -8.9692491 -29.946675) to (7.7627202 8.9692491 29.946675) with tilt (-0.038295296 0.11646837 -0.43465789) triclinic box = (-7.7627202 -8.9692491 -29.946675) to (7.7627202 8.9692491 29.946675) with tilt (-0.038295296 0.11646837 -0.43476645) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035889 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032414272 estimated relative force accuracy = 9.7614618e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.077567974 -7.0807817 -9588.4595 -9975.5715 -11369.782 -57.7533 -818.21667 2439.4433 -163.28671 -9463.0738 -9845.1236 -11221.102 -56.998076 -807.51706 2407.5434 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795450 ave 795450 max 795450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795450 Ave neighs/atom = 526.09127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7646585 -8.9692491 -29.946675) to (7.7646585 8.9692491 29.946675) with tilt (-0.038295296 0.11646837 -0.43476645) triclinic box = (-7.7646585 -8.9714886 -29.946675) to (7.7646585 8.9714886 29.946675) with tilt (-0.038295296 0.11646837 -0.43476645) triclinic box = (-7.7646585 -8.9714886 -29.954152) to (7.7646585 8.9714886 29.954152) with tilt (-0.038295296 0.11646837 -0.43476645) triclinic box = (-7.7646585 -8.9714886 -29.954152) to (7.7646585 8.9714886 29.954152) with tilt (-0.038304858 0.11646837 -0.43476645) triclinic box = (-7.7646585 -8.9714886 -29.954152) to (7.7646585 8.9714886 29.954152) with tilt (-0.038304858 0.11649745 -0.43476645) triclinic box = (-7.7646585 -8.9714886 -29.954152) to (7.7646585 8.9714886 29.954152) with tilt (-0.038304858 0.11649745 -0.434875) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034578 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032437351 estimated relative force accuracy = 9.7684118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.093083566 -7.0807228 -11468.186 -11895.887 -13104.787 -92.359736 -788.96658 2501.4208 -163.28535 -11318.22 -11740.328 -12933.419 -91.151972 -778.64948 2468.7104 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794988 ave 794988 max 794988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794988 Ave neighs/atom = 525.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7665968 -8.9714886 -29.954152) to (7.7665968 8.9714886 29.954152) with tilt (-0.038304858 0.11649745 -0.434875) triclinic box = (-7.7665968 -8.9737281 -29.954152) to (7.7665968 8.9737281 29.954152) with tilt (-0.038304858 0.11649745 -0.434875) triclinic box = (-7.7665968 -8.9737281 -29.961629) to (7.7665968 8.9737281 29.961629) with tilt (-0.038304858 0.11649745 -0.434875) triclinic box = (-7.7665968 -8.9737281 -29.961629) to (7.7665968 8.9737281 29.961629) with tilt (-0.03831442 0.11649745 -0.434875) triclinic box = (-7.7665968 -8.9737281 -29.961629) to (7.7665968 8.9737281 29.961629) with tilt (-0.03831442 0.11652653 -0.434875) triclinic box = (-7.7665968 -8.9737281 -29.961629) to (7.7665968 8.9737281 29.961629) with tilt (-0.03831442 0.11652653 -0.43498356) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033267 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032460442 estimated relative force accuracy = 9.7753656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.1086018 -7.0806548 -13346.147 -13814.515 -14837.881 -127.1141 -759.67611 2563.3251 -163.28378 -13171.623 -13633.867 -14643.85 -125.45187 -749.74203 2529.8052 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794496 ave 794496 max 794496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794496 Ave neighs/atom = 525.46032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768535 -8.9737281 -29.961629) to (7.768535 8.9737281 29.961629) with tilt (-0.03831442 0.11652653 -0.43498356) triclinic box = (-7.768535 -8.9759676 -29.961629) to (7.768535 8.9759676 29.961629) with tilt (-0.03831442 0.11652653 -0.43498356) triclinic box = (-7.768535 -8.9759676 -29.969107) to (7.768535 8.9759676 29.969107) with tilt (-0.03831442 0.11652653 -0.43498356) triclinic box = (-7.768535 -8.9759676 -29.969107) to (7.768535 8.9759676 29.969107) with tilt (-0.038323982 0.11652653 -0.43498356) triclinic box = (-7.768535 -8.9759676 -29.969107) to (7.768535 8.9759676 29.969107) with tilt (-0.038323982 0.11655561 -0.43498356) triclinic box = (-7.768535 -8.9759676 -29.969107) to (7.768535 8.9759676 29.969107) with tilt (-0.038323982 0.11655561 -0.43509211) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031956 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032483545 estimated relative force accuracy = 9.7823232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.124121 -7.0805773 -15221.96 -15731.038 -16569.07 -161.85146 -730.43091 2625.1476 -163.28199 -15022.906 -15525.327 -16352.4 -159.73497 -720.87926 2590.8193 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793998 ave 793998 max 793998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793998 Ave neighs/atom = 525.13095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7704733 -8.9759676 -29.969107) to (7.7704733 8.9759676 29.969107) with tilt (-0.038323982 0.11655561 -0.43509211) triclinic box = (-7.7704733 -8.9782071 -29.969107) to (7.7704733 8.9782071 29.969107) with tilt (-0.038323982 0.11655561 -0.43509211) triclinic box = (-7.7704733 -8.9782071 -29.976584) to (7.7704733 8.9782071 29.976584) with tilt (-0.038323982 0.11655561 -0.43509211) triclinic box = (-7.7704733 -8.9782071 -29.976584) to (7.7704733 8.9782071 29.976584) with tilt (-0.038333544 0.11655561 -0.43509211) triclinic box = (-7.7704733 -8.9782071 -29.976584) to (7.7704733 8.9782071 29.976584) with tilt (-0.038333544 0.1165847 -0.43509211) triclinic box = (-7.7704733 -8.9782071 -29.976584) to (7.7704733 8.9782071 29.976584) with tilt (-0.038333544 0.1165847 -0.43520067) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030645 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032506661 estimated relative force accuracy = 9.7892845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.139642 -7.0804902 -17095.815 -17645.379 -18298.361 -196.43769 -701.20061 2686.9215 -163.27998 -16872.258 -17414.635 -18059.078 -193.86893 -692.03119 2651.7854 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793440 ave 793440 max 793440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793440 Ave neighs/atom = 524.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7724115 -8.9782071 -29.976584) to (7.7724115 8.9782071 29.976584) with tilt (-0.038333544 0.1165847 -0.43520067) triclinic box = (-7.7724115 -8.9804467 -29.976584) to (7.7724115 8.9804467 29.976584) with tilt (-0.038333544 0.1165847 -0.43520067) triclinic box = (-7.7724115 -8.9804467 -29.984061) to (7.7724115 8.9804467 29.984061) with tilt (-0.038333544 0.1165847 -0.43520067) triclinic box = (-7.7724115 -8.9804467 -29.984061) to (7.7724115 8.9804467 29.984061) with tilt (-0.038343106 0.1165847 -0.43520067) triclinic box = (-7.7724115 -8.9804467 -29.984061) to (7.7724115 8.9804467 29.984061) with tilt (-0.038343106 0.11661378 -0.43520067) triclinic box = (-7.7724115 -8.9804467 -29.984061) to (7.7724115 8.9804467 29.984061) with tilt (-0.038343106 0.11661378 -0.43530923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029334 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003252979 estimated relative force accuracy = 9.7962496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.15516521 -7.0803937 -18967.792 -19557.864 -20025.731 -231.17331 -672.03844 2748.6931 -163.27776 -18719.756 -19302.111 -19763.86 -228.15032 -663.25037 2712.7492 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792810 ave 792810 max 792810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792810 Ave neighs/atom = 524.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7743498 -8.9804467 -29.984061) to (7.7743498 8.9804467 29.984061) with tilt (-0.038343106 0.11661378 -0.43530923) triclinic box = (-7.7743498 -8.9826862 -29.984061) to (7.7743498 8.9826862 29.984061) with tilt (-0.038343106 0.11661378 -0.43530923) triclinic box = (-7.7743498 -8.9826862 -29.991539) to (7.7743498 8.9826862 29.991539) with tilt (-0.038343106 0.11661378 -0.43530923) triclinic box = (-7.7743498 -8.9826862 -29.991539) to (7.7743498 8.9826862 29.991539) with tilt (-0.038352668 0.11661378 -0.43530923) triclinic box = (-7.7743498 -8.9826862 -29.991539) to (7.7743498 8.9826862 29.991539) with tilt (-0.038352668 0.11664286 -0.43530923) triclinic box = (-7.7743498 -8.9826862 -29.991539) to (7.7743498 8.9826862 29.991539) with tilt (-0.038352668 0.11664286 -0.43541778) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028024 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032552931 estimated relative force accuracy = 9.8032186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.17068937 -7.0802875 -20837.542 -21468.346 -21751.153 -265.82754 -642.83201 2810.36 -163.27531 -20565.055 -21187.61 -21466.719 -262.35138 -634.42586 2773.6096 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792150 ave 792150 max 792150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792150 Ave neighs/atom = 523.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776288 -8.9826862 -29.991539) to (7.776288 8.9826862 29.991539) with tilt (-0.038352668 0.11664286 -0.43541778) triclinic box = (-7.776288 -8.9849257 -29.991539) to (7.776288 8.9849257 29.991539) with tilt (-0.038352668 0.11664286 -0.43541778) triclinic box = (-7.776288 -8.9849257 -29.999016) to (7.776288 8.9849257 29.999016) with tilt (-0.038352668 0.11664286 -0.43541778) triclinic box = (-7.776288 -8.9849257 -29.999016) to (7.776288 8.9849257 29.999016) with tilt (-0.038362229 0.11664286 -0.43541778) triclinic box = (-7.776288 -8.9849257 -29.999016) to (7.776288 8.9849257 29.999016) with tilt (-0.038362229 0.11667194 -0.43541778) triclinic box = (-7.776288 -8.9849257 -29.999016) to (7.776288 8.9849257 29.999016) with tilt (-0.038362229 0.11667194 -0.43552634) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026714 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032576085 estimated relative force accuracy = 9.8101912e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.1862145 -7.080172 -22705.419 -23376.862 -23474.64 -300.51178 -613.65499 2871.909 -163.27265 -22408.507 -23071.169 -23167.668 -296.58207 -605.63039 2834.3538 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14612 ave 14612 max 14612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791772 ave 791772 max 791772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791772 Ave neighs/atom = 523.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7782263 -8.9849257 -29.999016) to (7.7782263 8.9849257 29.999016) with tilt (-0.038362229 0.11667194 -0.43552634) triclinic box = (-7.7782263 -8.9871652 -29.999016) to (7.7782263 8.9871652 29.999016) with tilt (-0.038362229 0.11667194 -0.43552634) triclinic box = (-7.7782263 -8.9871652 -30.006493) to (7.7782263 8.9871652 30.006493) with tilt (-0.038362229 0.11667194 -0.43552634) triclinic box = (-7.7782263 -8.9871652 -30.006493) to (7.7782263 8.9871652 30.006493) with tilt (-0.038371791 0.11667194 -0.43552634) triclinic box = (-7.7782263 -8.9871652 -30.006493) to (7.7782263 8.9871652 30.006493) with tilt (-0.038371791 0.11670102 -0.43552634) triclinic box = (-7.7782263 -8.9871652 -30.006493) to (7.7782263 8.9871652 30.006493) with tilt (-0.038371791 0.11670102 -0.43563489) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025404 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032599251 estimated relative force accuracy = 9.8171677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.20174267 -7.0800471 -24571.286 -25283.464 -25196.46 -335.22394 -584.59486 2933.3312 -163.26977 -24249.974 -24952.839 -24866.972 -330.84031 -576.95027 2894.9728 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14567 ave 14567 max 14567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791088 ave 791088 max 791088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791088 Ave neighs/atom = 523.20635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7801646 -8.9871652 -30.006493) to (7.7801646 8.9871652 30.006493) with tilt (-0.038371791 0.11670102 -0.43563489) triclinic box = (-7.7801646 -8.9894047 -30.006493) to (7.7801646 8.9894047 30.006493) with tilt (-0.038371791 0.11670102 -0.43563489) triclinic box = (-7.7801646 -8.9894047 -30.013971) to (7.7801646 8.9894047 30.013971) with tilt (-0.038371791 0.11670102 -0.43563489) triclinic box = (-7.7801646 -8.9894047 -30.013971) to (7.7801646 8.9894047 30.013971) with tilt (-0.038381353 0.11670102 -0.43563489) triclinic box = (-7.7801646 -8.9894047 -30.013971) to (7.7801646 8.9894047 30.013971) with tilt (-0.038381353 0.1167301 -0.43563489) triclinic box = (-7.7801646 -8.9894047 -30.013971) to (7.7801646 8.9894047 30.013971) with tilt (-0.038381353 0.1167301 -0.43574345) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024094 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003262243 estimated relative force accuracy = 9.8241479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.2172716 -7.0799126 -26435.203 -27188.043 -26916.113 -369.89513 -555.53943 2994.7145 -163.26667 -26089.517 -26832.512 -26564.138 -365.05811 -548.27479 2955.5534 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790632 ave 790632 max 790632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790632 Ave neighs/atom = 522.90476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7821028 -8.9894047 -30.013971) to (7.7821028 8.9894047 30.013971) with tilt (-0.038381353 0.1167301 -0.43574345) triclinic box = (-7.7821028 -8.9916442 -30.013971) to (7.7821028 8.9916442 30.013971) with tilt (-0.038381353 0.1167301 -0.43574345) triclinic box = (-7.7821028 -8.9916442 -30.021448) to (7.7821028 8.9916442 30.021448) with tilt (-0.038381353 0.1167301 -0.43574345) triclinic box = (-7.7821028 -8.9916442 -30.021448) to (7.7821028 8.9916442 30.021448) with tilt (-0.038390915 0.1167301 -0.43574345) triclinic box = (-7.7821028 -8.9916442 -30.021448) to (7.7821028 8.9916442 30.021448) with tilt (-0.038390915 0.11675918 -0.43574345) triclinic box = (-7.7821028 -8.9916442 -30.021448) to (7.7821028 8.9916442 30.021448) with tilt (-0.038390915 0.11675918 -0.435852) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022785 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032645621 estimated relative force accuracy = 9.8311319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.23280215 -7.0797681 -28297.018 -29090.375 -28633.883 -404.59817 -526.46462 3056.0255 -163.26333 -27926.986 -28709.968 -28259.445 -399.30735 -519.58018 3016.0627 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790188 ave 790188 max 790188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790188 Ave neighs/atom = 522.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7840411 -8.9916442 -30.021448) to (7.7840411 8.9916442 30.021448) with tilt (-0.038390915 0.11675918 -0.435852) triclinic box = (-7.7840411 -8.9938837 -30.021448) to (7.7840411 8.9938837 30.021448) with tilt (-0.038390915 0.11675918 -0.435852) triclinic box = (-7.7840411 -8.9938837 -30.028925) to (7.7840411 8.9938837 30.028925) with tilt (-0.038390915 0.11675918 -0.435852) triclinic box = (-7.7840411 -8.9938837 -30.028925) to (7.7840411 8.9938837 30.028925) with tilt (-0.038400477 0.11675918 -0.435852) triclinic box = (-7.7840411 -8.9938837 -30.028925) to (7.7840411 8.9938837 30.028925) with tilt (-0.038400477 0.11678826 -0.435852) triclinic box = (-7.7840411 -8.9938837 -30.028925) to (7.7840411 8.9938837 30.028925) with tilt (-0.038400477 0.11678826 -0.43596056) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021476 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032668825 estimated relative force accuracy = 9.8381197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.24833476 -7.079614 -30156.803 -30990.691 -30349.75 -439.15446 -497.38538 3117.356 -163.25978 -29762.451 -30585.434 -29952.874 -433.41175 -490.8812 3076.5911 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789654 ave 789654 max 789654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789654 Ave neighs/atom = 522.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7859793 -8.9938837 -30.028925) to (7.7859793 8.9938837 30.028925) with tilt (-0.038400477 0.11678826 -0.43596056) triclinic box = (-7.7859793 -8.9961232 -30.028925) to (7.7859793 8.9961232 30.028925) with tilt (-0.038400477 0.11678826 -0.43596056) triclinic box = (-7.7859793 -8.9961232 -30.036403) to (7.7859793 8.9961232 30.036403) with tilt (-0.038400477 0.11678826 -0.43596056) triclinic box = (-7.7859793 -8.9961232 -30.036403) to (7.7859793 8.9961232 30.036403) with tilt (-0.038410039 0.11678826 -0.43596056) triclinic box = (-7.7859793 -8.9961232 -30.036403) to (7.7859793 8.9961232 30.036403) with tilt (-0.038410039 0.11681734 -0.43596056) triclinic box = (-7.7859793 -8.9961232 -30.036403) to (7.7859793 8.9961232 30.036403) with tilt (-0.038410039 0.11681734 -0.43606912) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020166 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032692042 estimated relative force accuracy = 9.8451113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.26386861 -7.0794506 -32014.619 -32888.97 -32063.916 -473.69414 -468.42307 3178.5279 -163.25601 -31595.972 -32458.89 -31644.625 -467.49977 -462.29763 3136.9632 Loop time of 6.1e-07 on 1 procs for 0 steps with 1512 atoms 163.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.1e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789078 ave 789078 max 789078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789078 Ave neighs/atom = 521.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7879176 -8.9961232 -30.036403) to (7.7879176 8.9961232 30.036403) with tilt (-0.038410039 0.11681734 -0.43606912) triclinic box = (-7.7879176 -8.9983628 -30.036403) to (7.7879176 8.9983628 30.036403) with tilt (-0.038410039 0.11681734 -0.43606912) triclinic box = (-7.7879176 -8.9983628 -30.04388) to (7.7879176 8.9983628 30.04388) with tilt (-0.038410039 0.11681734 -0.43606912) triclinic box = (-7.7879176 -8.9983628 -30.04388) to (7.7879176 8.9983628 30.04388) with tilt (-0.038419601 0.11681734 -0.43606912) triclinic box = (-7.7879176 -8.9983628 -30.04388) to (7.7879176 8.9983628 30.04388) with tilt (-0.038419601 0.11684642 -0.43606912) triclinic box = (-7.7879176 -8.9983628 -30.04388) to (7.7879176 8.9983628 30.04388) with tilt (-0.038419601 0.11684642 -0.43617767) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018858 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032715271 estimated relative force accuracy = 9.8521066e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.27940386 -7.079277 -33870.377 -34785.312 -33775.988 -508.25702 -439.41844 3239.6129 -163.25201 -33427.463 -34330.434 -33334.308 -501.61068 -433.67228 3197.2493 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14507 ave 14507 max 14507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788388 ave 788388 max 788388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788388 Ave neighs/atom = 521.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7898558 -8.9983628 -30.04388) to (7.7898558 8.9983628 30.04388) with tilt (-0.038419601 0.11684642 -0.43617767) triclinic box = (-7.7898558 -9.0006023 -30.04388) to (7.7898558 9.0006023 30.04388) with tilt (-0.038419601 0.11684642 -0.43617767) triclinic box = (-7.7898558 -9.0006023 -30.051357) to (7.7898558 9.0006023 30.051357) with tilt (-0.038419601 0.11684642 -0.43617767) triclinic box = (-7.7898558 -9.0006023 -30.051357) to (7.7898558 9.0006023 30.051357) with tilt (-0.038429163 0.11684642 -0.43617767) triclinic box = (-7.7898558 -9.0006023 -30.051357) to (7.7898558 9.0006023 30.051357) with tilt (-0.038429163 0.1168755 -0.43617767) triclinic box = (-7.7898558 -9.0006023 -30.051357) to (7.7898558 9.0006023 30.051357) with tilt (-0.038429163 0.1168755 -0.43628623) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017549 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032738512 estimated relative force accuracy = 9.8591058e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.29494049 -7.0790944 -35724.188 -36679.745 -35486.249 -542.8565 -410.47898 3300.6342 -163.2478 -35257.032 -36200.093 -35022.205 -535.75771 -405.11125 3257.4726 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14462 ave 14462 max 14462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787680 ave 787680 max 787680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787680 Ave neighs/atom = 520.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7917941 -9.0006023 -30.051357) to (7.7917941 9.0006023 30.051357) with tilt (-0.038429163 0.1168755 -0.43628623) triclinic box = (-7.7917941 -9.0028418 -30.051357) to (7.7917941 9.0028418 30.051357) with tilt (-0.038429163 0.1168755 -0.43628623) triclinic box = (-7.7917941 -9.0028418 -30.058835) to (7.7917941 9.0028418 30.058835) with tilt (-0.038429163 0.1168755 -0.43628623) triclinic box = (-7.7917941 -9.0028418 -30.058835) to (7.7917941 9.0028418 30.058835) with tilt (-0.038438724 0.1168755 -0.43628623) triclinic box = (-7.7917941 -9.0028418 -30.058835) to (7.7917941 9.0028418 30.058835) with tilt (-0.038438724 0.11690458 -0.43628623) triclinic box = (-7.7917941 -9.0028418 -30.058835) to (7.7917941 9.0028418 30.058835) with tilt (-0.038438724 0.11690458 -0.43639478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016241 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032761766 estimated relative force accuracy = 9.8661087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21670 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0.3104795 -7.078902 -37575.852 -38571.985 -37194.744 -577.45699 -381.52571 3361.5079 -163.24336 -37084.483 -38067.59 -36708.359 -569.90574 -376.5366 3317.5504 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14422 ave 14422 max 14422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 786714 ave 786714 max 786714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786714 Ave neighs/atom = 520.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 791.17826250637745034 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-7.7510907 -9.0028418 -30.058835) to (7.7510907 9.0028418 30.058835) with tilt (-0.038438724 0.11690458 -0.43639478) triclinic box = (-7.7510907 -8.955812 -30.058835) to (7.7510907 8.955812 30.058835) with tilt (-0.038438724 0.11690458 -0.43639478) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038438724 0.11690458 -0.43639478) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11690458 -0.43639478) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11629389 -0.43639478) triclinic box = (-7.7510907 -8.955812 -29.901811) to (7.7510907 8.955812 29.901811) with tilt (-0.038237925 0.11629389 -0.43411511) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043762 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032276064 estimated relative force accuracy = 9.7198409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21670 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21670 0 -7.0809319 1733.3211 1590.9759 -919.31281 151.55941 -994.71981 2066.4551 -163.29017 1710.6549 1570.1711 -907.29121 149.57751 -981.71213 2039.4326 21691 0 -7.0809414 57.391965 67.260269 46.233436 -3.217438 -353.172 453.48817 -163.29039 56.641466 66.380725 45.628854 -3.1753645 -348.55366 447.55802 Loop time of 1.23777 on 1 procs for 21 steps with 1512 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 = -163.290169439734 -163.290389801942 -163.290389801942 Force two-norm initial, final = 625.17251 45.713278 Force max component initial, final = 414.27586 32.474576 Final line search alpha, max atom move = 4.8327749e-09 1.5694232e-07 Iterations, force evaluations = 21 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63255 | 0.63255 | 0.63255 | 0.0 | 51.10 Bond | 0.041375 | 0.041375 | 0.041375 | 0.0 | 3.34 Kspace | 0.20781 | 0.20781 | 0.20781 | 0.0 | 16.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018728 | 0.0018728 | 0.0018728 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024771 | 0.00024771 | 0.00024771 | 0.0 | 0.02 Other | | 0.3539 | | | 28.59 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798654 ave 798654 max 798654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798654 Ave neighs/atom = 528.21032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042478 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305838 estimated relative force accuracy = 9.7288072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 21691 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21691 0.030055756 -7.0809414 57.378693 65.498469 46.226186 -3.2888904 -353.18345 453.40812 -163.29039 56.628368 64.641963 45.621698 -3.2458825 -348.56497 447.47902 21831 0.00042655284 -7.0809494 -136.98539 -272.61729 -2273.0415 84.843405 -854.2911 1984.8271 -163.29057 -135.19407 -269.05235 -2243.3175 83.73393 -843.11977 1958.872 Loop time of 3.10089 on 1 procs for 140 steps with 1512 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 = -163.290389767989 -163.290574103572 -163.290574246851 Force two-norm initial, final = 16.99509 0.23007248 Force max component initial, final = 0.6931022 0.0098365423 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 140 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2297 | 2.2297 | 2.2297 | 0.0 | 71.91 Bond | 0.13093 | 0.13093 | 0.13093 | 0.0 | 4.22 Kspace | 0.72918 | 0.72918 | 0.72918 | 0.0 | 23.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066469 | 0.0066469 | 0.0066469 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004403 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798474 ave 798474 max 798474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798474 Ave neighs/atom = 528.09127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-7.7144078 -8.9581921 -29.894383) to (7.7144078 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.7144078 -8.9134012 -29.894383) to (7.7144078 8.9134012 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.7144078 -8.9134012 -29.744911) to (7.7144078 8.9134012 29.744911) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.7144078 -8.9134012 -29.744911) to (7.7144078 8.9134012 29.744911) with tilt (-0.038100655 0.10219734 -0.40023437) triclinic box = (-7.7144078 -8.9134012 -29.744911) to (7.7144078 8.9134012 29.744911) with tilt (-0.038100655 0.10168635 -0.40023437) triclinic box = (-7.7144078 -8.9134012 -29.744911) to (7.7144078 8.9134012 29.744911) with tilt (-0.038100655 0.10168635 -0.3982332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906877 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031848048 estimated relative force accuracy = 9.5909452e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.30985392 -7.0791435 38120.471 38807.086 33054.081 787.56861 -1444.4014 721.61719 -163.24893 37621.98 38299.616 32621.842 777.26978 -1425.5133 712.18079 Loop time of 7.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810270 ave 810270 max 810270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810270 Ave neighs/atom = 535.89286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7163461 -8.9134012 -29.744911) to (7.7163461 8.9134012 29.744911) with tilt (-0.038100655 0.10168635 -0.3982332) triclinic box = (-7.7163461 -8.9156407 -29.744911) to (7.7163461 8.9156407 29.744911) with tilt (-0.038100655 0.10168635 -0.3982332) triclinic box = (-7.7163461 -8.9156407 -29.752384) to (7.7163461 8.9156407 29.752384) with tilt (-0.038100655 0.10168635 -0.3982332) triclinic box = (-7.7163461 -8.9156407 -29.752384) to (7.7163461 8.9156407 29.752384) with tilt (-0.038110228 0.10168635 -0.3982332) triclinic box = (-7.7163461 -8.9156407 -29.752384) to (7.7163461 8.9156407 29.752384) with tilt (-0.038110228 0.1017119 -0.3982332) triclinic box = (-7.7163461 -8.9156407 -29.752384) to (7.7163461 8.9156407 29.752384) with tilt (-0.038110228 0.1017119 -0.39833326) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067453 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031870819 estimated relative force accuracy = 9.5978025e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.29437739 -7.0793247 36187.456 36833.074 31268.853 752.28475 -1414.5805 785.42962 -163.25311 35714.243 36351.418 30859.959 742.44732 -1396.0825 775.15877 Loop time of 9.22e-07 on 1 procs for 0 steps with 1512 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809634 ave 809634 max 809634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809634 Ave neighs/atom = 535.47222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7182844 -8.9156407 -29.752384) to (7.7182844 8.9156407 29.752384) with tilt (-0.038110228 0.1017119 -0.39833326) triclinic box = (-7.7182844 -8.9178803 -29.752384) to (7.7182844 8.9178803 29.752384) with tilt (-0.038110228 0.1017119 -0.39833326) triclinic box = (-7.7182844 -8.9178803 -29.759858) to (7.7182844 8.9178803 29.759858) with tilt (-0.038110228 0.1017119 -0.39833326) triclinic box = (-7.7182844 -8.9178803 -29.759858) to (7.7182844 8.9178803 29.759858) with tilt (-0.038119801 0.1017119 -0.39833326) triclinic box = (-7.7182844 -8.9178803 -29.759858) to (7.7182844 8.9178803 29.759858) with tilt (-0.038119801 0.10173745 -0.39833326) triclinic box = (-7.7182844 -8.9178803 -29.759858) to (7.7182844 8.9178803 29.759858) with tilt (-0.038119801 0.10173745 -0.39843332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066137 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031893602 estimated relative force accuracy = 9.6046635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.27889938 -7.0794965 34256.677 34861.09 29485.753 716.93632 -1384.7045 849.17387 -163.25707 33808.711 34405.221 29100.176 707.56113 -1366.5971 838.06945 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809256 ave 809256 max 809256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809256 Ave neighs/atom = 535.22222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7202227 -8.9178803 -29.759858) to (7.7202227 8.9178803 29.759858) with tilt (-0.038119801 0.10173745 -0.39843332) triclinic box = (-7.7202227 -8.9201198 -29.759858) to (7.7202227 8.9201198 29.759858) with tilt (-0.038119801 0.10173745 -0.39843332) triclinic box = (-7.7202227 -8.9201198 -29.767331) to (7.7202227 8.9201198 29.767331) with tilt (-0.038119801 0.10173745 -0.39843332) triclinic box = (-7.7202227 -8.9201198 -29.767331) to (7.7202227 8.9201198 29.767331) with tilt (-0.038129374 0.10173745 -0.39843332) triclinic box = (-7.7202227 -8.9201198 -29.767331) to (7.7202227 8.9201198 29.767331) with tilt (-0.038129374 0.101763 -0.39843332) triclinic box = (-7.7202227 -8.9201198 -29.767331) to (7.7202227 8.9201198 29.767331) with tilt (-0.038129374 0.101763 -0.39853337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064821 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031916398 estimated relative force accuracy = 9.6115284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.26341635 -7.0796588 32328.031 32891.374 27704.537 681.67875 -1355.0481 912.76416 -163.26081 31905.286 32461.262 27342.252 672.76462 -1337.3285 900.82819 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808668 ave 808668 max 808668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808668 Ave neighs/atom = 534.83333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.722161 -8.9201198 -29.767331) to (7.722161 8.9201198 29.767331) with tilt (-0.038129374 0.101763 -0.39853337) triclinic box = (-7.722161 -8.9223594 -29.767331) to (7.722161 8.9223594 29.767331) with tilt (-0.038129374 0.101763 -0.39853337) triclinic box = (-7.722161 -8.9223594 -29.774805) to (7.722161 8.9223594 29.774805) with tilt (-0.038129374 0.101763 -0.39853337) triclinic box = (-7.722161 -8.9223594 -29.774805) to (7.722161 8.9223594 29.774805) with tilt (-0.038138947 0.101763 -0.39853337) triclinic box = (-7.722161 -8.9223594 -29.774805) to (7.722161 8.9223594 29.774805) with tilt (-0.038138947 0.10178855 -0.39853337) triclinic box = (-7.722161 -8.9223594 -29.774805) to (7.722161 8.9223594 29.774805) with tilt (-0.038138947 0.10178855 -0.39863343) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063505 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031939206 estimated relative force accuracy = 9.618397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.24793432 -7.0798116 30401.417 30923.683 25925.247 646.48792 -1325.3603 976.41357 -163.26433 30003.865 30519.302 25586.229 638.03397 -1308.029 963.64527 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808008 ave 808008 max 808008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808008 Ave neighs/atom = 534.39683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7240993 -8.9223594 -29.774805) to (7.7240993 8.9223594 29.774805) with tilt (-0.038138947 0.10178855 -0.39863343) triclinic box = (-7.7240993 -8.9245989 -29.774805) to (7.7240993 8.9245989 29.774805) with tilt (-0.038138947 0.10178855 -0.39863343) triclinic box = (-7.7240993 -8.9245989 -29.782279) to (7.7240993 8.9245989 29.782279) with tilt (-0.038138947 0.10178855 -0.39863343) triclinic box = (-7.7240993 -8.9245989 -29.782279) to (7.7240993 8.9245989 29.782279) with tilt (-0.03814852 0.10178855 -0.39863343) triclinic box = (-7.7240993 -8.9245989 -29.782279) to (7.7240993 8.9245989 29.782279) with tilt (-0.03814852 0.1018141 -0.39863343) triclinic box = (-7.7240993 -8.9245989 -29.782279) to (7.7240993 8.9245989 29.782279) with tilt (-0.03814852 0.1018141 -0.39873349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062189 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031962026 estimated relative force accuracy = 9.6252693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.23245098 -7.0799544 28477.168 28958.17 24148.018 611.27239 -1295.7675 1039.9379 -163.26763 28104.78 28579.492 23832.24 603.27894 -1278.8231 1026.3389 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807366 ave 807366 max 807366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807366 Ave neighs/atom = 533.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7260376 -8.9245989 -29.782279) to (7.7260376 8.9245989 29.782279) with tilt (-0.03814852 0.1018141 -0.39873349) triclinic box = (-7.7260376 -8.9268385 -29.782279) to (7.7260376 8.9268385 29.782279) with tilt (-0.03814852 0.1018141 -0.39873349) triclinic box = (-7.7260376 -8.9268385 -29.789752) to (7.7260376 8.9268385 29.789752) with tilt (-0.03814852 0.1018141 -0.39873349) triclinic box = (-7.7260376 -8.9268385 -29.789752) to (7.7260376 8.9268385 29.789752) with tilt (-0.038158093 0.1018141 -0.39873349) triclinic box = (-7.7260376 -8.9268385 -29.789752) to (7.7260376 8.9268385 29.789752) with tilt (-0.038158093 0.10183965 -0.39873349) triclinic box = (-7.7260376 -8.9268385 -29.789752) to (7.7260376 8.9268385 29.789752) with tilt (-0.038158093 0.10183965 -0.39883355) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060874 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003198486 estimated relative force accuracy = 9.6321454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.21696641 -7.0800877 26555.016 26994.8 22373.021 576.00196 -1266.1621 1103.3947 -163.2707 26207.763 26641.796 22080.455 568.46974 -1249.6048 1088.9659 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806838 ave 806838 max 806838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806838 Ave neighs/atom = 533.62302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7279759 -8.9268385 -29.789752) to (7.7279759 8.9268385 29.789752) with tilt (-0.038158093 0.10183965 -0.39883355) triclinic box = (-7.7279759 -8.929078 -29.789752) to (7.7279759 8.929078 29.789752) with tilt (-0.038158093 0.10183965 -0.39883355) triclinic box = (-7.7279759 -8.929078 -29.797226) to (7.7279759 8.929078 29.797226) with tilt (-0.038158093 0.10183965 -0.39883355) triclinic box = (-7.7279759 -8.929078 -29.797226) to (7.7279759 8.929078 29.797226) with tilt (-0.038167666 0.10183965 -0.39883355) triclinic box = (-7.7279759 -8.929078 -29.797226) to (7.7279759 8.929078 29.797226) with tilt (-0.038167666 0.1018652 -0.39883355) triclinic box = (-7.7279759 -8.929078 -29.797226) to (7.7279759 8.929078 29.797226) with tilt (-0.038167666 0.1018652 -0.39893361) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059558 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032007705 estimated relative force accuracy = 9.6390253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.20147934 -7.0802111 24635.047 25033.498 20600.038 540.77211 -1236.6835 1166.8029 -163.27355 24312.901 24706.142 20330.657 533.70057 -1220.5117 1151.545 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806244 ave 806244 max 806244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806244 Ave neighs/atom = 533.23016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7299142 -8.929078 -29.797226) to (7.7299142 8.929078 29.797226) with tilt (-0.038167666 0.1018652 -0.39893361) triclinic box = (-7.7299142 -8.9313176 -29.797226) to (7.7299142 8.9313176 29.797226) with tilt (-0.038167666 0.1018652 -0.39893361) triclinic box = (-7.7299142 -8.9313176 -29.804699) to (7.7299142 8.9313176 29.804699) with tilt (-0.038167666 0.1018652 -0.39893361) triclinic box = (-7.7299142 -8.9313176 -29.804699) to (7.7299142 8.9313176 29.804699) with tilt (-0.038177239 0.1018652 -0.39893361) triclinic box = (-7.7299142 -8.9313176 -29.804699) to (7.7299142 8.9313176 29.804699) with tilt (-0.038177239 0.10189075 -0.39893361) triclinic box = (-7.7299142 -8.9313176 -29.804699) to (7.7299142 8.9313176 29.804699) with tilt (-0.038177239 0.10189075 -0.39903367) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058243 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032030563 estimated relative force accuracy = 9.645909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.18599085 -7.0803253 22716.878 23074.35 18828.749 505.47198 -1207.0734 1230.0941 -163.27618 22419.816 22772.613 18582.531 498.86206 -1191.2888 1214.0085 Loop time of 8.11e-07 on 1 procs for 0 steps with 1512 atoms 369.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805518 ave 805518 max 805518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805518 Ave neighs/atom = 532.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7318525 -8.9313176 -29.804699) to (7.7318525 8.9313176 29.804699) with tilt (-0.038177239 0.10189075 -0.39903367) triclinic box = (-7.7318525 -8.9335571 -29.804699) to (7.7318525 8.9335571 29.804699) with tilt (-0.038177239 0.10189075 -0.39903367) triclinic box = (-7.7318525 -8.9335571 -29.812173) to (7.7318525 8.9335571 29.812173) with tilt (-0.038177239 0.10189075 -0.39903367) triclinic box = (-7.7318525 -8.9335571 -29.812173) to (7.7318525 8.9335571 29.812173) with tilt (-0.038186812 0.10189075 -0.39903367) triclinic box = (-7.7318525 -8.9335571 -29.812173) to (7.7318525 8.9335571 29.812173) with tilt (-0.038186812 0.1019163 -0.39903367) triclinic box = (-7.7318525 -8.9335571 -29.812173) to (7.7318525 8.9335571 29.812173) with tilt (-0.038186812 0.1019163 -0.39913373) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056928 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032053434 estimated relative force accuracy = 9.6527965e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.17050362 -7.0804302 20800.745 21117.315 17059.409 470.25945 -1177.4979 1293.2856 -163.2786 20528.739 20841.169 16836.328 464.10999 -1162.1001 1276.3736 Loop time of 7.42e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804882 ave 804882 max 804882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804882 Ave neighs/atom = 532.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7337908 -8.9335571 -29.812173) to (7.7337908 8.9335571 29.812173) with tilt (-0.038186812 0.1019163 -0.39913373) triclinic box = (-7.7337908 -8.9357966 -29.812173) to (7.7337908 8.9357966 29.812173) with tilt (-0.038186812 0.1019163 -0.39913373) triclinic box = (-7.7337908 -8.9357966 -29.819647) to (7.7337908 8.9357966 29.819647) with tilt (-0.038186812 0.1019163 -0.39913373) triclinic box = (-7.7337908 -8.9357966 -29.819647) to (7.7337908 8.9357966 29.819647) with tilt (-0.038196385 0.1019163 -0.39913373) triclinic box = (-7.7337908 -8.9357966 -29.819647) to (7.7337908 8.9357966 29.819647) with tilt (-0.038196385 0.10194185 -0.39913373) triclinic box = (-7.7337908 -8.9357966 -29.819647) to (7.7337908 8.9357966 29.819647) with tilt (-0.038196385 0.10194185 -0.39923378) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055614 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032076317 estimated relative force accuracy = 9.6596877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.15501177 -7.0805254 18886.788 19162.233 15292.027 435.08987 -1148.0037 1356.518 -163.2808 18639.811 18911.653 15092.057 429.40032 -1132.9916 1338.7792 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14755 ave 14755 max 14755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804408 ave 804408 max 804408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804408 Ave neighs/atom = 532.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7357291 -8.9357966 -29.819647) to (7.7357291 8.9357966 29.819647) with tilt (-0.038196385 0.10194185 -0.39923378) triclinic box = (-7.7357291 -8.9380362 -29.819647) to (7.7357291 8.9380362 29.819647) with tilt (-0.038196385 0.10194185 -0.39923378) triclinic box = (-7.7357291 -8.9380362 -29.82712) to (7.7357291 8.9380362 29.82712) with tilt (-0.038196385 0.10194185 -0.39923378) triclinic box = (-7.7357291 -8.9380362 -29.82712) to (7.7357291 8.9380362 29.82712) with tilt (-0.038205958 0.10194185 -0.39923378) triclinic box = (-7.7357291 -8.9380362 -29.82712) to (7.7357291 8.9380362 29.82712) with tilt (-0.038205958 0.1019674 -0.39923378) triclinic box = (-7.7357291 -8.9380362 -29.82712) to (7.7357291 8.9380362 29.82712) with tilt (-0.038205958 0.1019674 -0.39933384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054299 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032099213 estimated relative force accuracy = 9.6665826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.13951803 -7.0806108 16975.147 17209.517 13526.689 399.68552 -1118.4946 1419.696 -163.28277 16753.167 16984.473 13349.804 394.45894 -1103.8683 1401.131 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803634 ave 803634 max 803634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803634 Ave neighs/atom = 531.50397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7376674 -8.9380362 -29.82712) to (7.7376674 8.9380362 29.82712) with tilt (-0.038205958 0.1019674 -0.39933384) triclinic box = (-7.7376674 -8.9402757 -29.82712) to (7.7376674 8.9402757 29.82712) with tilt (-0.038205958 0.1019674 -0.39933384) triclinic box = (-7.7376674 -8.9402757 -29.834594) to (7.7376674 8.9402757 29.834594) with tilt (-0.038205958 0.1019674 -0.39933384) triclinic box = (-7.7376674 -8.9402757 -29.834594) to (7.7376674 8.9402757 29.834594) with tilt (-0.038215531 0.1019674 -0.39933384) triclinic box = (-7.7376674 -8.9402757 -29.834594) to (7.7376674 8.9402757 29.834594) with tilt (-0.038215531 0.10199295 -0.39933384) triclinic box = (-7.7376674 -8.9402757 -29.834594) to (7.7376674 8.9402757 29.834594) with tilt (-0.038215531 0.10199295 -0.3994339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052985 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032122121 estimated relative force accuracy = 9.6734814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.12402324 -7.0806867 15065.392 15258.814 11763.246 364.4636 -1088.9562 1482.7852 -163.28452 14868.386 15059.279 11609.421 359.69761 -1074.7162 1463.3952 Loop time of 8.52e-07 on 1 procs for 0 steps with 1512 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803022 ave 803022 max 803022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803022 Ave neighs/atom = 531.09921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7396056 -8.9402757 -29.834594) to (7.7396056 8.9402757 29.834594) with tilt (-0.038215531 0.10199295 -0.3994339) triclinic box = (-7.7396056 -8.9425153 -29.834594) to (7.7396056 8.9425153 29.834594) with tilt (-0.038215531 0.10199295 -0.3994339) triclinic box = (-7.7396056 -8.9425153 -29.842067) to (7.7396056 8.9425153 29.842067) with tilt (-0.038215531 0.10199295 -0.3994339) triclinic box = (-7.7396056 -8.9425153 -29.842067) to (7.7396056 8.9425153 29.842067) with tilt (-0.038225104 0.10199295 -0.3994339) triclinic box = (-7.7396056 -8.9425153 -29.842067) to (7.7396056 8.9425153 29.842067) with tilt (-0.038225104 0.10201849 -0.3994339) triclinic box = (-7.7396056 -8.9425153 -29.842067) to (7.7396056 8.9425153 29.842067) with tilt (-0.038225104 0.10201849 -0.39953396) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051671 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032145042 estimated relative force accuracy = 9.6803839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.10852662 -7.0807532 13157.543 13310.045 10001.815 329.41901 -1059.4946 1545.8122 -163.28605 12985.485 13135.993 9871.0236 325.11128 -1045.6399 1525.598 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 350.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802488 ave 802488 max 802488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802488 Ave neighs/atom = 530.74603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7415439 -8.9425153 -29.842067) to (7.7415439 8.9425153 29.842067) with tilt (-0.038225104 0.10201849 -0.39953396) triclinic box = (-7.7415439 -8.9447548 -29.842067) to (7.7415439 8.9447548 29.842067) with tilt (-0.038225104 0.10201849 -0.39953396) triclinic box = (-7.7415439 -8.9447548 -29.849541) to (7.7415439 8.9447548 29.849541) with tilt (-0.038225104 0.10201849 -0.39953396) triclinic box = (-7.7415439 -8.9447548 -29.849541) to (7.7415439 8.9447548 29.849541) with tilt (-0.038234677 0.10201849 -0.39953396) triclinic box = (-7.7415439 -8.9447548 -29.849541) to (7.7415439 8.9447548 29.849541) with tilt (-0.038234677 0.10204404 -0.39953396) triclinic box = (-7.7415439 -8.9447548 -29.849541) to (7.7415439 8.9447548 29.849541) with tilt (-0.038234677 0.10204404 -0.39963402) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050357 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167975 estimated relative force accuracy = 9.6872902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.093027999 -7.0808102 11251.853 11363.309 8242.3703 294.47046 -1030.0565 1608.6959 -163.28736 11104.716 11214.714 8134.587 290.61975 -1016.5867 1587.6594 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801876 ave 801876 max 801876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801876 Ave neighs/atom = 530.34127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7434822 -8.9447548 -29.849541) to (7.7434822 8.9447548 29.849541) with tilt (-0.038234677 0.10204404 -0.39963402) triclinic box = (-7.7434822 -8.9469944 -29.849541) to (7.7434822 8.9469944 29.849541) with tilt (-0.038234677 0.10204404 -0.39963402) triclinic box = (-7.7434822 -8.9469944 -29.857015) to (7.7434822 8.9469944 29.857015) with tilt (-0.038234677 0.10204404 -0.39963402) triclinic box = (-7.7434822 -8.9469944 -29.857015) to (7.7434822 8.9469944 29.857015) with tilt (-0.03824425 0.10204404 -0.39963402) triclinic box = (-7.7434822 -8.9469944 -29.857015) to (7.7434822 8.9469944 29.857015) with tilt (-0.03824425 0.10206959 -0.39963402) triclinic box = (-7.7434822 -8.9469944 -29.857015) to (7.7434822 8.9469944 29.857015) with tilt (-0.03824425 0.10206959 -0.39973408) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049043 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190921 estimated relative force accuracy = 9.6942003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.077530419 -7.0808578 9348.277 9418.7084 6484.9571 259.56515 -1000.6789 1671.5413 -163.28846 9226.032 9295.5425 6400.1551 256.17088 -987.59329 1649.683 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801240 ave 801240 max 801240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801240 Ave neighs/atom = 529.92063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7454205 -8.9469944 -29.857015) to (7.7454205 8.9469944 29.857015) with tilt (-0.03824425 0.10206959 -0.39973408) triclinic box = (-7.7454205 -8.9492339 -29.857015) to (7.7454205 8.9492339 29.857015) with tilt (-0.03824425 0.10206959 -0.39973408) triclinic box = (-7.7454205 -8.9492339 -29.864488) to (7.7454205 8.9492339 29.864488) with tilt (-0.03824425 0.10206959 -0.39973408) triclinic box = (-7.7454205 -8.9492339 -29.864488) to (7.7454205 8.9492339 29.864488) with tilt (-0.038253823 0.10206959 -0.39973408) triclinic box = (-7.7454205 -8.9492339 -29.864488) to (7.7454205 8.9492339 29.864488) with tilt (-0.038253823 0.10209514 -0.39973408) triclinic box = (-7.7454205 -8.9492339 -29.864488) to (7.7454205 8.9492339 29.864488) with tilt (-0.038253823 0.10209514 -0.39983414) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904773 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032213879 estimated relative force accuracy = 9.7011141e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.062028457 -7.0808952 7447.0326 7476.3462 4729.425 224.65203 -971.33465 1734.3975 -163.28932 7349.6498 7378.5801 4667.5796 221.71431 -958.63277 1711.7173 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800706 ave 800706 max 800706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800706 Ave neighs/atom = 529.56746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7473588 -8.9492339 -29.864488) to (7.7473588 8.9492339 29.864488) with tilt (-0.038253823 0.10209514 -0.39983414) triclinic box = (-7.7473588 -8.9514735 -29.864488) to (7.7473588 8.9514735 29.864488) with tilt (-0.038253823 0.10209514 -0.39983414) triclinic box = (-7.7473588 -8.9514735 -29.871962) to (7.7473588 8.9514735 29.871962) with tilt (-0.038253823 0.10209514 -0.39983414) triclinic box = (-7.7473588 -8.9514735 -29.871962) to (7.7473588 8.9514735 29.871962) with tilt (-0.038263396 0.10209514 -0.39983414) triclinic box = (-7.7473588 -8.9514735 -29.871962) to (7.7473588 8.9514735 29.871962) with tilt (-0.038263396 0.10212069 -0.39983414) triclinic box = (-7.7473588 -8.9514735 -29.871962) to (7.7473588 8.9514735 29.871962) with tilt (-0.038263396 0.10212069 -0.39993419) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046416 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003223685 estimated relative force accuracy = 9.7080317e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.046525152 -7.080923 5547.6297 5536.0184 2975.9516 189.70199 -942.02323 1797.2164 -163.28997 5475.0848 5463.6254 2937.0358 187.22131 -929.70464 1773.7147 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800232 ave 800232 max 800232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800232 Ave neighs/atom = 529.25397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7492971 -8.9514735 -29.871962) to (7.7492971 8.9514735 29.871962) with tilt (-0.038263396 0.10212069 -0.39993419) triclinic box = (-7.7492971 -8.953713 -29.871962) to (7.7492971 8.953713 29.871962) with tilt (-0.038263396 0.10212069 -0.39993419) triclinic box = (-7.7492971 -8.953713 -29.879435) to (7.7492971 8.953713 29.879435) with tilt (-0.038263396 0.10212069 -0.39993419) triclinic box = (-7.7492971 -8.953713 -29.879435) to (7.7492971 8.953713 29.879435) with tilt (-0.038272969 0.10212069 -0.39993419) triclinic box = (-7.7492971 -8.953713 -29.879435) to (7.7492971 8.953713 29.879435) with tilt (-0.038272969 0.10214624 -0.39993419) triclinic box = (-7.7492971 -8.953713 -29.879435) to (7.7492971 8.953713 29.879435) with tilt (-0.038272969 0.10214624 -0.40003425) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045103 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032259834 estimated relative force accuracy = 9.7149531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.031020507 -7.0809416 3650.7625 3597.8396 1224.2232 154.67759 -912.78761 1859.8124 -163.29039 3603.0224 3550.7916 1208.2144 152.65491 -900.85133 1835.4921 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799680 ave 799680 max 799680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799680 Ave neighs/atom = 528.88889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7512354 -8.953713 -29.879435) to (7.7512354 8.953713 29.879435) with tilt (-0.038272969 0.10214624 -0.40003425) triclinic box = (-7.7512354 -8.9559526 -29.879435) to (7.7512354 8.9559526 29.879435) with tilt (-0.038272969 0.10214624 -0.40003425) triclinic box = (-7.7512354 -8.9559526 -29.886909) to (7.7512354 8.9559526 29.886909) with tilt (-0.038272969 0.10214624 -0.40003425) triclinic box = (-7.7512354 -8.9559526 -29.886909) to (7.7512354 8.9559526 29.886909) with tilt (-0.038282542 0.10214624 -0.40003425) triclinic box = (-7.7512354 -8.9559526 -29.886909) to (7.7512354 8.9559526 29.886909) with tilt (-0.038282542 0.10217179 -0.40003425) triclinic box = (-7.7512354 -8.9559526 -29.886909) to (7.7512354 8.9559526 29.886909) with tilt (-0.038282542 0.10217179 -0.40013431) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043791 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003228283 estimated relative force accuracy = 9.7218783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.01551419 -7.0809501 1755.9281 1661.654 -525.3665 119.68618 -883.55017 1922.384 -163.29059 1732.9663 1639.925 -518.49642 118.12108 -871.99622 1897.2455 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799086 ave 799086 max 799086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799086 Ave neighs/atom = 528.49603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7531737 -8.9559526 -29.886909) to (7.7531737 8.9559526 29.886909) with tilt (-0.038282542 0.10217179 -0.40013431) triclinic box = (-7.7531737 -8.9581921 -29.886909) to (7.7531737 8.9581921 29.886909) with tilt (-0.038282542 0.10217179 -0.40013431) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038282542 0.10217179 -0.40013431) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10217179 -0.40013431) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40013431) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042478 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305838 estimated relative force accuracy = 9.7288072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.00042655284 -7.0809494 -136.98539 -272.61729 -2273.0415 84.843405 -854.2911 1984.8271 -163.29057 -135.19407 -269.05235 -2243.3175 83.73393 -843.11977 1958.872 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798456 ave 798456 max 798456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798456 Ave neighs/atom = 528.07937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755112 -8.9581921 -29.894383) to (7.755112 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.755112 -8.9604317 -29.894383) to (7.755112 8.9604317 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.755112 -8.9604317 -29.901856) to (7.755112 8.9604317 29.901856) with tilt (-0.038292115 0.10219734 -0.40023437) triclinic box = (-7.755112 -8.9604317 -29.901856) to (7.755112 8.9604317 29.901856) with tilt (-0.038301688 0.10219734 -0.40023437) triclinic box = (-7.755112 -8.9604317 -29.901856) to (7.755112 8.9604317 29.901856) with tilt (-0.038301688 0.10222289 -0.40023437) triclinic box = (-7.755112 -8.9604317 -29.901856) to (7.755112 8.9604317 29.901856) with tilt (-0.038301688 0.10222289 -0.40033443) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041165 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032328859 estimated relative force accuracy = 9.7357399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.015519531 -7.0809398 -2028.2664 -2204.7705 -4018.9 49.986312 -825.01062 2047.3974 -163.29035 -2001.7433 -2175.9393 -3966.3459 49.332654 -814.22218 2020.6241 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797775 ave 797775 max 797775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797775 Ave neighs/atom = 527.62897 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7570503 -8.9604317 -29.901856) to (7.7570503 8.9604317 29.901856) with tilt (-0.038301688 0.10222289 -0.40033443) triclinic box = (-7.7570503 -8.9626712 -29.901856) to (7.7570503 8.9626712 29.901856) with tilt (-0.038301688 0.10222289 -0.40033443) triclinic box = (-7.7570503 -8.9626712 -29.90933) to (7.7570503 8.9626712 29.90933) with tilt (-0.038301688 0.10222289 -0.40033443) triclinic box = (-7.7570503 -8.9626712 -29.90933) to (7.7570503 8.9626712 29.90933) with tilt (-0.038311261 0.10222289 -0.40033443) triclinic box = (-7.7570503 -8.9626712 -29.90933) to (7.7570503 8.9626712 29.90933) with tilt (-0.038311261 0.10224844 -0.40033443) triclinic box = (-7.7570503 -8.9626712 -29.90933) to (7.7570503 8.9626712 29.90933) with tilt (-0.038311261 0.10224844 -0.40043449) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039853 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032351893 estimated relative force accuracy = 9.7426764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.031030873 -7.0809202 -3917.4546 -4134.8203 -5762.8272 15.314274 -795.7575 2109.8249 -163.2899 -3866.2271 -4080.7504 -5687.4682 15.114013 -785.35159 2082.2353 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797223 ave 797223 max 797223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797223 Ave neighs/atom = 527.26389 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7589886 -8.9626712 -29.90933) to (7.7589886 8.9626712 29.90933) with tilt (-0.038311261 0.10224844 -0.40043449) triclinic box = (-7.7589886 -8.9649108 -29.90933) to (7.7589886 8.9649108 29.90933) with tilt (-0.038311261 0.10224844 -0.40043449) triclinic box = (-7.7589886 -8.9649108 -29.916803) to (7.7589886 8.9649108 29.916803) with tilt (-0.038311261 0.10224844 -0.40043449) triclinic box = (-7.7589886 -8.9649108 -29.916803) to (7.7589886 8.9649108 29.916803) with tilt (-0.038320834 0.10224844 -0.40043449) triclinic box = (-7.7589886 -8.9649108 -29.916803) to (7.7589886 8.9649108 29.916803) with tilt (-0.038320834 0.10227399 -0.40043449) triclinic box = (-7.7589886 -8.9649108 -29.916803) to (7.7589886 8.9649108 29.916803) with tilt (-0.038320834 0.10227399 -0.40053455) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038541 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032374939 estimated relative force accuracy = 9.7496167e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.046543929 -7.0808912 -5804.6058 -6062.9074 -7504.7861 -19.409102 -766.51184 2172.1938 -163.28923 -5728.7005 -5983.6244 -7406.648 -19.155294 -756.48837 2143.7886 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796680 ave 796680 max 796680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796680 Ave neighs/atom = 526.90476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7609269 -8.9649108 -29.916803) to (7.7609269 8.9649108 29.916803) with tilt (-0.038320834 0.10227399 -0.40053455) triclinic box = (-7.7609269 -8.9671503 -29.916803) to (7.7609269 8.9671503 29.916803) with tilt (-0.038320834 0.10227399 -0.40053455) triclinic box = (-7.7609269 -8.9671503 -29.924277) to (7.7609269 8.9671503 29.924277) with tilt (-0.038320834 0.10227399 -0.40053455) triclinic box = (-7.7609269 -8.9671503 -29.924277) to (7.7609269 8.9671503 29.924277) with tilt (-0.038330407 0.10227399 -0.40053455) triclinic box = (-7.7609269 -8.9671503 -29.924277) to (7.7609269 8.9671503 29.924277) with tilt (-0.038330407 0.10229954 -0.40053455) triclinic box = (-7.7609269 -8.9671503 -29.924277) to (7.7609269 8.9671503 29.924277) with tilt (-0.038330407 0.10229954 -0.40063461) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037229 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032397997 estimated relative force accuracy = 9.7565607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.06205856 -7.0808529 -7689.7132 -7989.0401 -9244.9149 -54.170435 -737.36606 2234.4643 -163.28835 -7589.1569 -7884.5695 -9124.0216 -53.462063 -727.72372 2205.2448 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796320 ave 796320 max 796320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796320 Ave neighs/atom = 526.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7628652 -8.9671503 -29.924277) to (7.7628652 8.9671503 29.924277) with tilt (-0.038330407 0.10229954 -0.40063461) triclinic box = (-7.7628652 -8.9693899 -29.924277) to (7.7628652 8.9693899 29.924277) with tilt (-0.038330407 0.10229954 -0.40063461) triclinic box = (-7.7628652 -8.9693899 -29.93175) to (7.7628652 8.9693899 29.93175) with tilt (-0.038330407 0.10229954 -0.40063461) triclinic box = (-7.7628652 -8.9693899 -29.93175) to (7.7628652 8.9693899 29.93175) with tilt (-0.03833998 0.10229954 -0.40063461) triclinic box = (-7.7628652 -8.9693899 -29.93175) to (7.7628652 8.9693899 29.93175) with tilt (-0.03833998 0.10232509 -0.40063461) triclinic box = (-7.7628652 -8.9693899 -29.93175) to (7.7628652 8.9693899 29.93175) with tilt (-0.03833998 0.10232509 -0.40073466) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035918 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032421069 estimated relative force accuracy = 9.7635085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.07757408 -7.0808047 -9572.7771 -9912.9066 -10983.085 -88.746034 -708.21743 2296.7228 -163.28724 -9447.5964 -9783.2781 -10839.462 -87.585526 -698.95626 2266.6892 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795666 ave 795666 max 795666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795666 Ave neighs/atom = 526.23413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7648035 -8.9693899 -29.93175) to (7.7648035 8.9693899 29.93175) with tilt (-0.03833998 0.10232509 -0.40073466) triclinic box = (-7.7648035 -8.9716294 -29.93175) to (7.7648035 8.9716294 29.93175) with tilt (-0.03833998 0.10232509 -0.40073466) triclinic box = (-7.7648035 -8.9716294 -29.939224) to (7.7648035 8.9716294 29.939224) with tilt (-0.03833998 0.10232509 -0.40073466) triclinic box = (-7.7648035 -8.9716294 -29.939224) to (7.7648035 8.9716294 29.939224) with tilt (-0.038349553 0.10232509 -0.40073466) triclinic box = (-7.7648035 -8.9716294 -29.939224) to (7.7648035 8.9716294 29.939224) with tilt (-0.038349553 0.10235064 -0.40073466) triclinic box = (-7.7648035 -8.9716294 -29.939224) to (7.7648035 8.9716294 29.939224) with tilt (-0.038349553 0.10235064 -0.40083472) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034606 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032444152 estimated relative force accuracy = 9.7704601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.093090585 -7.0807468 -11453.715 -11834.719 -12719.191 -123.31021 -679.17165 2358.8931 -163.2859 -11303.938 -11679.959 -12552.865 -121.69772 -670.29031 2328.0465 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14716 ave 14716 max 14716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795318 ave 795318 max 795318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795318 Ave neighs/atom = 526.00397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7667418 -8.9716294 -29.939224) to (7.7667418 8.9716294 29.939224) with tilt (-0.038349553 0.10235064 -0.40083472) triclinic box = (-7.7667418 -8.973869 -29.939224) to (7.7667418 8.973869 29.939224) with tilt (-0.038349553 0.10235064 -0.40083472) triclinic box = (-7.7667418 -8.973869 -29.946698) to (7.7667418 8.973869 29.946698) with tilt (-0.038349553 0.10235064 -0.40083472) triclinic box = (-7.7667418 -8.973869 -29.946698) to (7.7667418 8.973869 29.946698) with tilt (-0.038359126 0.10235064 -0.40083472) triclinic box = (-7.7667418 -8.973869 -29.946698) to (7.7667418 8.973869 29.946698) with tilt (-0.038359126 0.10237619 -0.40083472) triclinic box = (-7.7667418 -8.973869 -29.946698) to (7.7667418 8.973869 29.946698) with tilt (-0.038359126 0.10237619 -0.40093478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033295 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032467249 estimated relative force accuracy = 9.7774155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.10861037 -7.0806796 -13332.807 -13754.664 -14453.316 -157.94629 -650.09896 2420.9134 -163.28435 -13158.458 -13574.797 -14264.313 -155.88086 -641.59779 2389.2557 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794850 ave 794850 max 794850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794850 Ave neighs/atom = 525.69444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.76868 -8.973869 -29.946698) to (7.76868 8.973869 29.946698) with tilt (-0.038359126 0.10237619 -0.40093478) triclinic box = (-7.76868 -8.9761085 -29.946698) to (7.76868 8.9761085 29.946698) with tilt (-0.038359126 0.10237619 -0.40093478) triclinic box = (-7.76868 -8.9761085 -29.954171) to (7.76868 8.9761085 29.954171) with tilt (-0.038359126 0.10237619 -0.40093478) triclinic box = (-7.76868 -8.9761085 -29.954171) to (7.76868 8.9761085 29.954171) with tilt (-0.038368699 0.10237619 -0.40093478) triclinic box = (-7.76868 -8.9761085 -29.954171) to (7.76868 8.9761085 29.954171) with tilt (-0.038368699 0.10240173 -0.40093478) triclinic box = (-7.76868 -8.9761085 -29.954171) to (7.76868 8.9761085 29.954171) with tilt (-0.038368699 0.10240173 -0.40103484) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031984 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032490357 estimated relative force accuracy = 9.7843746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.12413083 -7.0806028 -15209.758 -15672.559 -16185.596 -192.61856 -620.93386 2482.9477 -163.28258 -15010.864 -15467.613 -15973.942 -190.09974 -612.81408 2450.4788 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794298 ave 794298 max 794298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794298 Ave neighs/atom = 525.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7706183 -8.9761085 -29.954171) to (7.7706183 8.9761085 29.954171) with tilt (-0.038368699 0.10240173 -0.40103484) triclinic box = (-7.7706183 -8.9783481 -29.954171) to (7.7706183 8.9783481 29.954171) with tilt (-0.038368699 0.10240173 -0.40103484) triclinic box = (-7.7706183 -8.9783481 -29.961645) to (7.7706183 8.9783481 29.961645) with tilt (-0.038368699 0.10240173 -0.40103484) triclinic box = (-7.7706183 -8.9783481 -29.961645) to (7.7706183 8.9783481 29.961645) with tilt (-0.038378272 0.10240173 -0.40103484) triclinic box = (-7.7706183 -8.9783481 -29.961645) to (7.7706183 8.9783481 29.961645) with tilt (-0.038378272 0.10242728 -0.40103484) triclinic box = (-7.7706183 -8.9783481 -29.961645) to (7.7706183 8.9783481 29.961645) with tilt (-0.038378272 0.10242728 -0.4011349) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030674 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032513479 estimated relative force accuracy = 9.7913375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.13965348 -7.0805165 -17084.771 -17588.234 -17915.976 -227.10312 -591.89019 2544.8914 -163.28059 -16861.358 -17358.238 -17681.694 -224.13335 -584.1502 2511.6125 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793740 ave 793740 max 793740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793740 Ave neighs/atom = 524.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7725566 -8.9783481 -29.961645) to (7.7725566 8.9783481 29.961645) with tilt (-0.038378272 0.10242728 -0.4011349) triclinic box = (-7.7725566 -8.9805876 -29.961645) to (7.7725566 8.9805876 29.961645) with tilt (-0.038378272 0.10242728 -0.4011349) triclinic box = (-7.7725566 -8.9805876 -29.969118) to (7.7725566 8.9805876 29.969118) with tilt (-0.038378272 0.10242728 -0.4011349) triclinic box = (-7.7725566 -8.9805876 -29.969118) to (7.7725566 8.9805876 29.969118) with tilt (-0.038387845 0.10242728 -0.4011349) triclinic box = (-7.7725566 -8.9805876 -29.969118) to (7.7725566 8.9805876 29.969118) with tilt (-0.038387845 0.10245283 -0.4011349) triclinic box = (-7.7725566 -8.9805876 -29.969118) to (7.7725566 8.9805876 29.969118) with tilt (-0.038387845 0.10245283 -0.40123496) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029363 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032536612 estimated relative force accuracy = 9.7983042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.15517765 -7.0804206 -18957.847 -19502.025 -19644.466 -261.68515 -562.93306 2606.8699 -163.27838 -18709.941 -19247.002 -19387.581 -258.26316 -555.57174 2572.7806 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793128 ave 793128 max 793128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793128 Ave neighs/atom = 524.55556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7744949 -8.9805876 -29.969118) to (7.7744949 8.9805876 29.969118) with tilt (-0.038387845 0.10245283 -0.40123496) triclinic box = (-7.7744949 -8.9828272 -29.969118) to (7.7744949 8.9828272 29.969118) with tilt (-0.038387845 0.10245283 -0.40123496) triclinic box = (-7.7744949 -8.9828272 -29.976592) to (7.7744949 8.9828272 29.976592) with tilt (-0.038387845 0.10245283 -0.40123496) triclinic box = (-7.7744949 -8.9828272 -29.976592) to (7.7744949 8.9828272 29.976592) with tilt (-0.038397418 0.10245283 -0.40123496) triclinic box = (-7.7744949 -8.9828272 -29.976592) to (7.7744949 8.9828272 29.976592) with tilt (-0.038397418 0.10247838 -0.40123496) triclinic box = (-7.7744949 -8.9828272 -29.976592) to (7.7744949 8.9828272 29.976592) with tilt (-0.038397418 0.10247838 -0.40133502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028053 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032559759 estimated relative force accuracy = 9.8052747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.17070176 -7.0803155 -20828.765 -21413.822 -21371.136 -296.1872 -533.90772 2668.7626 -163.27595 -20556.393 -21133.799 -21091.671 -292.31404 -526.92595 2633.8639 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14666 ave 14666 max 14666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792456 ave 792456 max 792456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792456 Ave neighs/atom = 524.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7764332 -8.9828272 -29.976592) to (7.7764332 8.9828272 29.976592) with tilt (-0.038397418 0.10247838 -0.40133502) triclinic box = (-7.7764332 -8.9850667 -29.976592) to (7.7764332 8.9850667 29.976592) with tilt (-0.038397418 0.10247838 -0.40133502) triclinic box = (-7.7764332 -8.9850667 -29.984066) to (7.7764332 8.9850667 29.984066) with tilt (-0.038397418 0.10247838 -0.40133502) triclinic box = (-7.7764332 -8.9850667 -29.984066) to (7.7764332 8.9850667 29.984066) with tilt (-0.038406991 0.10247838 -0.40133502) triclinic box = (-7.7764332 -8.9850667 -29.984066) to (7.7764332 8.9850667 29.984066) with tilt (-0.038406991 0.10250393 -0.40133502) triclinic box = (-7.7764332 -8.9850667 -29.984066) to (7.7764332 8.9850667 29.984066) with tilt (-0.038406991 0.10250393 -0.40143507) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026742 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032582918 estimated relative force accuracy = 9.8122489e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.18622932 -7.0802008 -22697.804 -23323.703 -23095.797 -330.76961 -504.96665 2730.4988 -163.27331 -22400.991 -23018.705 -22793.78 -326.44422 -498.36334 2694.7928 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791970 ave 791970 max 791970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791970 Ave neighs/atom = 523.78968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7783715 -8.9850667 -29.984066) to (7.7783715 8.9850667 29.984066) with tilt (-0.038406991 0.10250393 -0.40143507) triclinic box = (-7.7783715 -8.9873063 -29.984066) to (7.7783715 8.9873063 29.984066) with tilt (-0.038406991 0.10250393 -0.40143507) triclinic box = (-7.7783715 -8.9873063 -29.991539) to (7.7783715 8.9873063 29.991539) with tilt (-0.038406991 0.10250393 -0.40143507) triclinic box = (-7.7783715 -8.9873063 -29.991539) to (7.7783715 8.9873063 29.991539) with tilt (-0.038416565 0.10250393 -0.40143507) triclinic box = (-7.7783715 -8.9873063 -29.991539) to (7.7783715 8.9873063 29.991539) with tilt (-0.038416565 0.10252948 -0.40143507) triclinic box = (-7.7783715 -8.9873063 -29.991539) to (7.7783715 8.9873063 29.991539) with tilt (-0.038416565 0.10252948 -0.40153513) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025433 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032606089 estimated relative force accuracy = 9.8192269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.20175861 -7.0800765 -24564.819 -25231.633 -24818.668 -365.35462 -476.06987 2792.1532 -163.27044 -24243.591 -24901.686 -24494.12 -360.57697 -469.84443 2755.641 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14607 ave 14607 max 14607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791340 ave 791340 max 791340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791340 Ave neighs/atom = 523.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7803098 -8.9873063 -29.991539) to (7.7803098 8.9873063 29.991539) with tilt (-0.038416565 0.10252948 -0.40153513) triclinic box = (-7.7803098 -8.9895458 -29.991539) to (7.7803098 8.9895458 29.991539) with tilt (-0.038416565 0.10252948 -0.40153513) triclinic box = (-7.7803098 -8.9895458 -29.999013) to (7.7803098 8.9895458 29.999013) with tilt (-0.038416565 0.10252948 -0.40153513) triclinic box = (-7.7803098 -8.9895458 -29.999013) to (7.7803098 8.9895458 29.999013) with tilt (-0.038426138 0.10252948 -0.40153513) triclinic box = (-7.7803098 -8.9895458 -29.999013) to (7.7803098 8.9895458 29.999013) with tilt (-0.038426138 0.10255503 -0.40153513) triclinic box = (-7.7803098 -8.9895458 -29.999013) to (7.7803098 8.9895458 29.999013) with tilt (-0.038426138 0.10255503 -0.40163519) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024123 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032629273 estimated relative force accuracy = 9.8262087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.2172884 -7.0799429 -26429.899 -27137.551 -26539.593 -399.90207 -447.18852 2853.7384 -163.26736 -26084.282 -26782.68 -26192.542 -394.67265 -441.34076 2816.4208 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790926 ave 790926 max 790926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790926 Ave neighs/atom = 523.09921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7822481 -8.9895458 -29.999013) to (7.7822481 8.9895458 29.999013) with tilt (-0.038426138 0.10255503 -0.40163519) triclinic box = (-7.7822481 -8.9917854 -29.999013) to (7.7822481 8.9917854 29.999013) with tilt (-0.038426138 0.10255503 -0.40163519) triclinic box = (-7.7822481 -8.9917854 -30.006486) to (7.7822481 8.9917854 30.006486) with tilt (-0.038426138 0.10255503 -0.40163519) triclinic box = (-7.7822481 -8.9917854 -30.006486) to (7.7822481 8.9917854 30.006486) with tilt (-0.038435711 0.10255503 -0.40163519) triclinic box = (-7.7822481 -8.9917854 -30.006486) to (7.7822481 8.9917854 30.006486) with tilt (-0.038435711 0.10258058 -0.40163519) triclinic box = (-7.7822481 -8.9917854 -30.006486) to (7.7822481 8.9917854 30.006486) with tilt (-0.038435711 0.10258058 -0.40173525) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022813 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003265247 estimated relative force accuracy = 9.8331943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.2328204 -7.0797993 -28292.895 -29041.221 -28258.666 -434.45065 -418.36105 2915.2781 -163.26405 -27922.916 -28661.456 -27889.135 -428.76946 -412.89026 2877.1558 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790506 ave 790506 max 790506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790506 Ave neighs/atom = 522.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7841864 -8.9917854 -30.006486) to (7.7841864 8.9917854 30.006486) with tilt (-0.038435711 0.10258058 -0.40173525) triclinic box = (-7.7841864 -8.9940249 -30.006486) to (7.7841864 8.9940249 30.006486) with tilt (-0.038435711 0.10258058 -0.40173525) triclinic box = (-7.7841864 -8.9940249 -30.01396) to (7.7841864 8.9940249 30.01396) with tilt (-0.038435711 0.10258058 -0.40173525) triclinic box = (-7.7841864 -8.9940249 -30.01396) to (7.7841864 8.9940249 30.01396) with tilt (-0.038445284 0.10258058 -0.40173525) triclinic box = (-7.7841864 -8.9940249 -30.01396) to (7.7841864 8.9940249 30.01396) with tilt (-0.038445284 0.10260613 -0.40173525) triclinic box = (-7.7841864 -8.9940249 -30.01396) to (7.7841864 8.9940249 30.01396) with tilt (-0.038445284 0.10260613 -0.40183531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021504 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032675679 estimated relative force accuracy = 9.8401837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.2483542 -7.0796462 -30153.829 -30942.918 -29975.599 -468.88148 -389.49994 2976.8014 -163.26052 -29759.516 -30538.286 -29583.616 -462.75004 -384.40655 2937.8746 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14562 ave 14562 max 14562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789984 ave 789984 max 789984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789984 Ave neighs/atom = 522.47619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7861247 -8.9940249 -30.01396) to (7.7861247 8.9940249 30.01396) with tilt (-0.038445284 0.10260613 -0.40183531) triclinic box = (-7.7861247 -8.9962644 -30.01396) to (7.7861247 8.9962644 30.01396) with tilt (-0.038445284 0.10260613 -0.40183531) triclinic box = (-7.7861247 -8.9962644 -30.021434) to (7.7861247 8.9962644 30.021434) with tilt (-0.038445284 0.10260613 -0.40183531) triclinic box = (-7.7861247 -8.9962644 -30.021434) to (7.7861247 8.9962644 30.021434) with tilt (-0.038454857 0.10260613 -0.40183531) triclinic box = (-7.7861247 -8.9962644 -30.021434) to (7.7861247 8.9962644 30.021434) with tilt (-0.038454857 0.10263168 -0.40183531) triclinic box = (-7.7861247 -8.9962644 -30.021434) to (7.7861247 8.9962644 30.021434) with tilt (-0.038454857 0.10263168 -0.40193537) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020195 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032698901 estimated relative force accuracy = 9.8471768e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.26388911 -7.0794834 -32012.758 -32842.409 -31690.785 -503.31791 -360.67722 3038.2093 -163.25677 -31594.135 -32412.938 -31276.373 -496.73616 -355.96074 2998.4795 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789345 ave 789345 max 789345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789345 Ave neighs/atom = 522.05357 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.788063 -8.9962644 -30.021434) to (7.788063 8.9962644 30.021434) with tilt (-0.038454857 0.10263168 -0.40193537) triclinic box = (-7.788063 -8.998504 -30.021434) to (7.788063 8.998504 30.021434) with tilt (-0.038454857 0.10263168 -0.40193537) triclinic box = (-7.788063 -8.998504 -30.028907) to (7.788063 8.998504 30.028907) with tilt (-0.038454857 0.10263168 -0.40193537) triclinic box = (-7.788063 -8.998504 -30.028907) to (7.788063 8.998504 30.028907) with tilt (-0.03846443 0.10263168 -0.40193537) triclinic box = (-7.788063 -8.998504 -30.028907) to (7.788063 8.998504 30.028907) with tilt (-0.03846443 0.10265723 -0.40193537) triclinic box = (-7.788063 -8.998504 -30.028907) to (7.788063 8.998504 30.028907) with tilt (-0.03846443 0.10265723 -0.40203543) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018886 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032722135 estimated relative force accuracy = 9.8541737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.27942559 -7.0793107 -33869.554 -34740.254 -33404.004 -537.74459 -331.8808 3099.5691 -163.25278 -33426.651 -34285.965 -32967.189 -530.71265 -327.54089 3059.0369 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788664 ave 788664 max 788664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788664 Ave neighs/atom = 521.60317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7900013 -8.998504 -30.028907) to (7.7900013 8.998504 30.028907) with tilt (-0.03846443 0.10265723 -0.40203543) triclinic box = (-7.7900013 -9.0007435 -30.028907) to (7.7900013 9.0007435 30.028907) with tilt (-0.03846443 0.10265723 -0.40203543) triclinic box = (-7.7900013 -9.0007435 -30.036381) to (7.7900013 9.0007435 30.036381) with tilt (-0.03846443 0.10265723 -0.40203543) triclinic box = (-7.7900013 -9.0007435 -30.036381) to (7.7900013 9.0007435 30.036381) with tilt (-0.038474003 0.10265723 -0.40203543) triclinic box = (-7.7900013 -9.0007435 -30.036381) to (7.7900013 9.0007435 30.036381) with tilt (-0.038474003 0.10268278 -0.40203543) triclinic box = (-7.7900013 -9.0007435 -30.036381) to (7.7900013 9.0007435 30.036381) with tilt (-0.038474003 0.10268278 -0.40213548) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017577 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032745382 estimated relative force accuracy = 9.8611744e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.29496362 -7.0791291 -35724.547 -36636.045 -35115.509 -572.20883 -303.13054 3160.821 -163.2486 -35257.387 -36156.965 -34656.313 -564.7262 -299.16659 3119.4878 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788052 ave 788052 max 788052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788052 Ave neighs/atom = 521.19841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7919396 -9.0007435 -30.036381) to (7.7919396 9.0007435 30.036381) with tilt (-0.038474003 0.10268278 -0.40213548) triclinic box = (-7.7919396 -9.0029831 -30.036381) to (7.7919396 9.0029831 30.036381) with tilt (-0.038474003 0.10268278 -0.40213548) triclinic box = (-7.7919396 -9.0029831 -30.043854) to (7.7919396 9.0029831 30.043854) with tilt (-0.038474003 0.10268278 -0.40213548) triclinic box = (-7.7919396 -9.0029831 -30.043854) to (7.7919396 9.0029831 30.043854) with tilt (-0.038483576 0.10268278 -0.40213548) triclinic box = (-7.7919396 -9.0029831 -30.043854) to (7.7919396 9.0029831 30.043854) with tilt (-0.038483576 0.10270833 -0.40213548) triclinic box = (-7.7919396 -9.0029831 -30.043854) to (7.7919396 9.0029831 30.043854) with tilt (-0.038483576 0.10270833 -0.40223554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016269 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032768641 estimated relative force accuracy = 9.8681789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21831 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0.31050352 -7.0789376 -37577.494 -38529.668 -36825.067 -606.64565 -274.35662 3221.9403 -163.24418 -37086.103 -38025.826 -36343.516 -598.71271 -270.76893 3179.8078 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787146 ave 787146 max 787146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787146 Ave neighs/atom = 520.59921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 882.52130935129457612 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7531737 -9.0029831 -30.043854) to (7.7531737 9.0029831 30.043854) with tilt (-0.038483576 0.10270833 -0.40223554) triclinic box = (-7.7531737 -8.9581921 -30.043854) to (7.7531737 8.9581921 30.043854) with tilt (-0.038483576 0.10270833 -0.40223554) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038483576 0.10270833 -0.40223554) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10270833 -0.40223554) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40223554) triclinic box = (-7.7531737 -8.9581921 -29.894383) to (7.7531737 8.9581921 29.894383) with tilt (-0.038292115 0.10219734 -0.40023437) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042478 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305838 estimated relative force accuracy = 9.7288072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21831 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21831 0 -7.0809494 -136.98539 -272.61729 -2273.0415 84.843405 -854.2911 1984.8271 -163.29057 -135.19407 -269.05235 -2243.3175 83.73393 -843.11977 1958.872 21854 0 -7.0809585 23.255619 29.279352 19.198489 -3.579829 -301.13292 394.69644 -163.29078 22.951511 28.896474 18.947435 -3.5330165 -297.19509 389.5351 Loop time of 1.23929 on 1 procs for 23 steps with 1512 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 = -163.290574246851 -163.29078240775 -163.29078240775 Force two-norm initial, final = 569.2218 35.291228 Force max component initial, final = 543.43483 28.273716 Final line search alpha, max atom move = 1.3815835e-08 3.90625e-07 Iterations, force evaluations = 23 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63411 | 0.63411 | 0.63411 | 0.0 | 51.17 Bond | 0.041388 | 0.041388 | 0.041388 | 0.0 | 3.34 Kspace | 0.20764 | 0.20764 | 0.20764 | 0.0 | 16.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018715 | 0.0018715 | 0.0018715 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024778 | 0.00024778 | 0.00024778 | 0.0 | 0.02 Other | | 0.354 | | | 28.57 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798456 ave 798456 max 798456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798456 Ave neighs/atom = 528.07937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042372 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314875 estimated relative force accuracy = 9.7315285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 21854 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21854 0.026092205 -7.0809585 23.245382 28.040441 19.191473 -3.6355726 -301.14094 394.63502 -163.29078 22.941408 27.673764 18.940511 -3.5880312 -297.203 389.47449 21992 0.00042607794 -7.0809648 -136.94833 -250.12549 -1939.5977 72.554486 -750.41512 1848.0797 -163.29093 -135.15749 -246.85467 -1914.2341 71.60571 -740.60214 1823.9129 Loop time of 3.12976 on 1 procs for 138 steps with 1512 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 = -163.290782404942 -163.290928357195 -163.290928491018 Force two-norm initial, final = 15.423231 0.23009793 Force max component initial, final = 0.60170054 0.0098255907 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 138 139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2729 | 2.2729 | 2.2729 | 0.0 | 72.62 Bond | 0.12903 | 0.12903 | 0.12903 | 0.0 | 4.12 Kspace | 0.71707 | 0.71707 | 0.71707 | 0.0 | 22.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064889 | 0.0064889 | 0.0064889 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004266 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798840 ave 798840 max 798840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798840 Ave neighs/atom = 528.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-7.7145488 -8.9583941 -29.881756) to (7.7145488 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7145488 -8.9136022 -29.881756) to (7.7145488 8.9136022 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7145488 -8.9136022 -29.732347) to (7.7145488 8.9136022 29.732347) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7145488 -8.9136022 -29.732347) to (7.7145488 8.9136022 29.732347) with tilt (-0.038308144 0.089358935 -0.36793972) triclinic box = (-7.7145488 -8.9136022 -29.732347) to (7.7145488 8.9136022 29.732347) with tilt (-0.038308144 0.08891214 -0.36793972) triclinic box = (-7.7145488 -8.9136022 -29.732347) to (7.7145488 8.9136022 29.732347) with tilt (-0.038308144 0.08891214 -0.36610002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068665 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031856941 estimated relative force accuracy = 9.593623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.30987362 -7.0791464 38140.286 38853.345 33407.496 772.56101 -1336.6327 580.58612 -163.249 37641.535 38345.27 32970.635 762.45843 -1319.1539 572.99395 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810420 ave 810420 max 810420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810420 Ave neighs/atom = 535.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7164871 -8.9136022 -29.732347) to (7.7164871 8.9136022 29.732347) with tilt (-0.038308144 0.08891214 -0.36610002) triclinic box = (-7.7164871 -8.9158418 -29.732347) to (7.7164871 8.9158418 29.732347) with tilt (-0.038308144 0.08891214 -0.36610002) triclinic box = (-7.7164871 -8.9158418 -29.739818) to (7.7164871 8.9158418 29.739818) with tilt (-0.038308144 0.08891214 -0.36610002) triclinic box = (-7.7164871 -8.9158418 -29.739818) to (7.7164871 8.9158418 29.739818) with tilt (-0.038317769 0.08891214 -0.36610002) triclinic box = (-7.7164871 -8.9158418 -29.739818) to (7.7164871 8.9158418 29.739818) with tilt (-0.038317769 0.08893448 -0.36610002) triclinic box = (-7.7164871 -8.9158418 -29.739818) to (7.7164871 8.9158418 29.739818) with tilt (-0.038317769 0.08893448 -0.36619201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067348 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031879718 estimated relative force accuracy = 9.6004825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.29439611 -7.0793283 36206.244 36878.05 31621.105 737.38437 -1307.0136 644.67388 -163.25319 35732.784 36395.806 31207.605 727.74179 -1289.9221 636.24365 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809820 ave 809820 max 809820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809820 Ave neighs/atom = 535.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7184254 -8.9158418 -29.739818) to (7.7184254 8.9158418 29.739818) with tilt (-0.038317769 0.08893448 -0.36619201) triclinic box = (-7.7184254 -8.9180814 -29.739818) to (7.7184254 8.9180814 29.739818) with tilt (-0.038317769 0.08893448 -0.36619201) triclinic box = (-7.7184254 -8.9180814 -29.747288) to (7.7184254 8.9180814 29.747288) with tilt (-0.038317769 0.08893448 -0.36619201) triclinic box = (-7.7184254 -8.9180814 -29.747288) to (7.7184254 8.9180814 29.747288) with tilt (-0.038327394 0.08893448 -0.36619201) triclinic box = (-7.7184254 -8.9180814 -29.747288) to (7.7184254 8.9180814 29.747288) with tilt (-0.038327394 0.08895682 -0.36619201) triclinic box = (-7.7184254 -8.9180814 -29.747288) to (7.7184254 8.9180814 29.747288) with tilt (-0.038327394 0.08895682 -0.36628399) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066032 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031902509 estimated relative force accuracy = 9.6073457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.2789169 -7.0795007 34274.473 34904.879 29836.88 702.24879 -1277.3951 708.62654 -163.25717 33826.275 34448.438 29446.711 693.06567 -1260.6909 699.36002 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809388 ave 809388 max 809388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809388 Ave neighs/atom = 535.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7203638 -8.9180814 -29.747288) to (7.7203638 8.9180814 29.747288) with tilt (-0.038327394 0.08895682 -0.36628399) triclinic box = (-7.7203638 -8.920321 -29.747288) to (7.7203638 8.920321 29.747288) with tilt (-0.038327394 0.08895682 -0.36628399) triclinic box = (-7.7203638 -8.920321 -29.754759) to (7.7203638 8.920321 29.754759) with tilt (-0.038327394 0.08895682 -0.36628399) triclinic box = (-7.7203638 -8.920321 -29.754759) to (7.7203638 8.920321 29.754759) with tilt (-0.03833702 0.08895682 -0.36628399) triclinic box = (-7.7203638 -8.920321 -29.754759) to (7.7203638 8.920321 29.754759) with tilt (-0.03833702 0.08897916 -0.36628399) triclinic box = (-7.7203638 -8.920321 -29.754759) to (7.7203638 8.920321 29.754759) with tilt (-0.03833702 0.08897916 -0.36637598) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064716 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031925311 estimated relative force accuracy = 9.6142127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.26343611 -7.0796637 32344.729 32933.883 28054.562 667.03865 -1247.848 772.56584 -163.26093 31921.765 32503.215 27687.7 658.31596 -1231.5302 762.4632 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808932 ave 808932 max 808932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808932 Ave neighs/atom = 535.00794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7223021 -8.920321 -29.754759) to (7.7223021 8.920321 29.754759) with tilt (-0.03833702 0.08897916 -0.36637598) triclinic box = (-7.7223021 -8.9225606 -29.754759) to (7.7223021 8.9225606 29.754759) with tilt (-0.03833702 0.08897916 -0.36637598) triclinic box = (-7.7223021 -8.9225606 -29.762229) to (7.7223021 8.9225606 29.762229) with tilt (-0.03833702 0.08897916 -0.36637598) triclinic box = (-7.7223021 -8.9225606 -29.762229) to (7.7223021 8.9225606 29.762229) with tilt (-0.038346645 0.08897916 -0.36637598) triclinic box = (-7.7223021 -8.9225606 -29.762229) to (7.7223021 8.9225606 29.762229) with tilt (-0.038346645 0.089001499 -0.36637598) triclinic box = (-7.7223021 -8.9225606 -29.762229) to (7.7223021 8.9225606 29.762229) with tilt (-0.038346645 0.089001499 -0.36646796) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290634 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031948127 estimated relative force accuracy = 9.6210834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.24795303 -7.079817 30417.139 30965.032 26274.417 631.95388 -1218.3315 836.35655 -163.26446 30019.382 30560.11 25930.834 623.68999 -1202.3997 825.41974 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808230 ave 808230 max 808230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808230 Ave neighs/atom = 534.54365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7242404 -8.9225606 -29.762229) to (7.7242404 8.9225606 29.762229) with tilt (-0.038346645 0.089001499 -0.36646796) triclinic box = (-7.7242404 -8.9248002 -29.762229) to (7.7242404 8.9248002 29.762229) with tilt (-0.038346645 0.089001499 -0.36646796) triclinic box = (-7.7242404 -8.9248002 -29.7697) to (7.7242404 8.9248002 29.7697) with tilt (-0.038346645 0.089001499 -0.36646796) triclinic box = (-7.7242404 -8.9248002 -29.7697) to (7.7242404 8.9248002 29.7697) with tilt (-0.03835627 0.089001499 -0.36646796) triclinic box = (-7.7242404 -8.9248002 -29.7697) to (7.7242404 8.9248002 29.7697) with tilt (-0.03835627 0.089023839 -0.36646796) triclinic box = (-7.7242404 -8.9248002 -29.7697) to (7.7242404 8.9248002 29.7697) with tilt (-0.03835627 0.089023839 -0.36655995) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062084 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031970954 estimated relative force accuracy = 9.627958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.23246557 -7.0799602 28491.936 28998.371 24496.45 596.83978 -1188.9461 900.14423 -163.26776 28119.355 28619.167 24176.116 589.03507 -1173.3985 888.37329 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807696 ave 807696 max 807696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807696 Ave neighs/atom = 534.19048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7261787 -8.9248002 -29.7697) to (7.7261787 8.9248002 29.7697) with tilt (-0.03835627 0.089023839 -0.36655995) triclinic box = (-7.7261787 -8.9270398 -29.7697) to (7.7261787 8.9270398 29.7697) with tilt (-0.03835627 0.089023839 -0.36655995) triclinic box = (-7.7261787 -8.9270398 -29.77717) to (7.7261787 8.9270398 29.77717) with tilt (-0.03835627 0.089023839 -0.36655995) triclinic box = (-7.7261787 -8.9270398 -29.77717) to (7.7261787 8.9270398 29.77717) with tilt (-0.038365895 0.089023839 -0.36655995) triclinic box = (-7.7261787 -8.9270398 -29.77717) to (7.7261787 8.9270398 29.77717) with tilt (-0.038365895 0.089046179 -0.36655995) triclinic box = (-7.7261787 -8.9270398 -29.77717) to (7.7261787 8.9270398 29.77717) with tilt (-0.038365895 0.089046179 -0.36665193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060769 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031993795 estimated relative force accuracy = 9.6348363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.21698025 -7.0800945 26568.731 27033.79 22720.135 561.70711 -1159.5082 963.7975 -163.27086 26221.299 26680.276 22423.029 554.36181 -1144.3456 951.19418 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807178 ave 807178 max 807178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807178 Ave neighs/atom = 533.84788 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7281171 -8.9270398 -29.77717) to (7.7281171 8.9270398 29.77717) with tilt (-0.038365895 0.089046179 -0.36665193) triclinic box = (-7.7281171 -8.9292794 -29.77717) to (7.7281171 8.9292794 29.77717) with tilt (-0.038365895 0.089046179 -0.36665193) triclinic box = (-7.7281171 -8.9292794 -29.784641) to (7.7281171 8.9292794 29.784641) with tilt (-0.038365895 0.089046179 -0.36665193) triclinic box = (-7.7281171 -8.9292794 -29.784641) to (7.7281171 8.9292794 29.784641) with tilt (-0.03837552 0.089046179 -0.36665193) triclinic box = (-7.7281171 -8.9292794 -29.784641) to (7.7281171 8.9292794 29.784641) with tilt (-0.03837552 0.089068519 -0.36665193) triclinic box = (-7.7281171 -8.9292794 -29.784641) to (7.7281171 8.9292794 29.784641) with tilt (-0.03837552 0.089068519 -0.36674392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059453 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032016648 estimated relative force accuracy = 9.6417183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.20149225 -7.0802187 24647.703 25071.241 20945.987 526.67612 -1130.144 1027.3752 -163.27372 24325.392 24743.391 20672.082 519.78892 -1115.3654 1013.9405 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806436 ave 806436 max 806436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806436 Ave neighs/atom = 533.35714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7300554 -8.9292794 -29.784641) to (7.7300554 8.9292794 29.784641) with tilt (-0.03837552 0.089068519 -0.36674392) triclinic box = (-7.7300554 -8.931519 -29.784641) to (7.7300554 8.931519 29.784641) with tilt (-0.03837552 0.089068519 -0.36674392) triclinic box = (-7.7300554 -8.931519 -29.792111) to (7.7300554 8.931519 29.792111) with tilt (-0.03837552 0.089068519 -0.36674392) triclinic box = (-7.7300554 -8.931519 -29.792111) to (7.7300554 8.931519 29.792111) with tilt (-0.038385145 0.089068519 -0.36674392) triclinic box = (-7.7300554 -8.931519 -29.792111) to (7.7300554 8.931519 29.792111) with tilt (-0.038385145 0.089090858 -0.36674392) triclinic box = (-7.7300554 -8.931519 -29.792111) to (7.7300554 8.931519 29.792111) with tilt (-0.038385145 0.089090858 -0.3668359) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058138 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032039513 estimated relative force accuracy = 9.6486042e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.18600243 -7.0803332 22728.727 23110.973 19173.9 491.55574 -1100.8042 1090.8552 -163.27636 22431.51 22808.757 18923.168 485.12779 -1086.4093 1076.5904 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14767 ave 14767 max 14767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805770 ave 805770 max 805770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805770 Ave neighs/atom = 532.91667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7319937 -8.931519 -29.792111) to (7.7319937 8.931519 29.792111) with tilt (-0.038385145 0.089090858 -0.3668359) triclinic box = (-7.7319937 -8.9337586 -29.792111) to (7.7319937 8.9337586 29.792111) with tilt (-0.038385145 0.089090858 -0.3668359) triclinic box = (-7.7319937 -8.9337586 -29.799581) to (7.7319937 8.9337586 29.799581) with tilt (-0.038385145 0.089090858 -0.3668359) triclinic box = (-7.7319937 -8.9337586 -29.799581) to (7.7319937 8.9337586 29.799581) with tilt (-0.038394771 0.089090858 -0.3668359) triclinic box = (-7.7319937 -8.9337586 -29.799581) to (7.7319937 8.9337586 29.799581) with tilt (-0.038394771 0.089113198 -0.3668359) triclinic box = (-7.7319937 -8.9337586 -29.799581) to (7.7319937 8.9337586 29.799581) with tilt (-0.038394771 0.089113198 -0.36692789) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056823 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032062391 estimated relative force accuracy = 9.6554938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.17051423 -7.0804387 20811.661 21152.675 17403.751 456.46601 -1071.5072 1154.3004 -163.2788 20539.513 20876.067 17176.166 450.49692 -1057.4954 1139.206 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805212 ave 805212 max 805212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805212 Ave neighs/atom = 532.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7339321 -8.9337586 -29.799581) to (7.7339321 8.9337586 29.799581) with tilt (-0.038394771 0.089113198 -0.36692789) triclinic box = (-7.7339321 -8.9359982 -29.799581) to (7.7339321 8.9359982 29.799581) with tilt (-0.038394771 0.089113198 -0.36692789) triclinic box = (-7.7339321 -8.9359982 -29.807052) to (7.7339321 8.9359982 29.807052) with tilt (-0.038394771 0.089113198 -0.36692789) triclinic box = (-7.7339321 -8.9359982 -29.807052) to (7.7339321 8.9359982 29.807052) with tilt (-0.038404396 0.089113198 -0.36692789) triclinic box = (-7.7339321 -8.9359982 -29.807052) to (7.7339321 8.9359982 29.807052) with tilt (-0.038404396 0.089135538 -0.36692789) triclinic box = (-7.7339321 -8.9359982 -29.807052) to (7.7339321 8.9359982 29.807052) with tilt (-0.038404396 0.089135538 -0.36701987) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055508 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032085281 estimated relative force accuracy = 9.6623872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.15502154 -7.0805342 18896.71 19196.511 15635.506 421.4504 -1042.1487 1217.6602 -163.281 18649.603 18945.483 15431.045 415.9392 -1028.5208 1201.7372 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804690 ave 804690 max 804690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804690 Ave neighs/atom = 532.20238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7358704 -8.9359982 -29.807052) to (7.7358704 8.9359982 29.807052) with tilt (-0.038404396 0.089135538 -0.36701987) triclinic box = (-7.7358704 -8.9382378 -29.807052) to (7.7358704 8.9382378 29.807052) with tilt (-0.038404396 0.089135538 -0.36701987) triclinic box = (-7.7358704 -8.9382378 -29.814522) to (7.7358704 8.9382378 29.814522) with tilt (-0.038404396 0.089135538 -0.36701987) triclinic box = (-7.7358704 -8.9382378 -29.814522) to (7.7358704 8.9382378 29.814522) with tilt (-0.038414021 0.089135538 -0.36701987) triclinic box = (-7.7358704 -8.9382378 -29.814522) to (7.7358704 8.9382378 29.814522) with tilt (-0.038414021 0.089157878 -0.36701987) triclinic box = (-7.7358704 -8.9382378 -29.814522) to (7.7358704 8.9382378 29.814522) with tilt (-0.038414021 0.089157878 -0.36711186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054194 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032108184 estimated relative force accuracy = 9.6692843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.13952652 -7.0806204 16983.972 17242.562 13869.096 386.23475 -1012.8812 1281.0369 -163.28299 16761.877 17017.086 13687.734 381.18406 -999.63606 1264.2851 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804060 ave 804060 max 804060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804060 Ave neighs/atom = 531.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7378087 -8.9382378 -29.814522) to (7.7378087 8.9382378 29.814522) with tilt (-0.038414021 0.089157878 -0.36711186) triclinic box = (-7.7378087 -8.9404774 -29.814522) to (7.7378087 8.9404774 29.814522) with tilt (-0.038414021 0.089157878 -0.36711186) triclinic box = (-7.7378087 -8.9404774 -29.821993) to (7.7378087 8.9404774 29.821993) with tilt (-0.038414021 0.089157878 -0.36711186) triclinic box = (-7.7378087 -8.9404774 -29.821993) to (7.7378087 8.9404774 29.821993) with tilt (-0.038423646 0.089157878 -0.36711186) triclinic box = (-7.7378087 -8.9404774 -29.821993) to (7.7378087 8.9404774 29.821993) with tilt (-0.038423646 0.089180217 -0.36711186) triclinic box = (-7.7378087 -8.9404774 -29.821993) to (7.7378087 8.9404774 29.821993) with tilt (-0.038423646 0.089180217 -0.36720384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052879 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000321311 estimated relative force accuracy = 9.6761852e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.12403067 -7.080697 15073.274 15290.664 12104.679 351.13746 -983.50925 1344.3521 -163.28475 14876.165 15090.712 11946.389 346.54573 -970.64816 1326.7724 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803424 ave 803424 max 803424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803424 Ave neighs/atom = 531.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.739747 -8.9404774 -29.821993) to (7.739747 8.9404774 29.821993) with tilt (-0.038423646 0.089180217 -0.36720384) triclinic box = (-7.739747 -8.942717 -29.821993) to (7.739747 8.942717 29.821993) with tilt (-0.038423646 0.089180217 -0.36720384) triclinic box = (-7.739747 -8.942717 -29.829463) to (7.739747 8.942717 29.829463) with tilt (-0.038423646 0.089180217 -0.36720384) triclinic box = (-7.739747 -8.942717 -29.829463) to (7.739747 8.942717 29.829463) with tilt (-0.038433271 0.089180217 -0.36720384) triclinic box = (-7.739747 -8.942717 -29.829463) to (7.739747 8.942717 29.829463) with tilt (-0.038433271 0.089202557 -0.36720384) triclinic box = (-7.739747 -8.942717 -29.829463) to (7.739747 8.942717 29.829463) with tilt (-0.038433271 0.089202557 -0.36729583) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051565 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154028 estimated relative force accuracy = 9.6830899e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.10853345 -7.0807641 13164.476 13340.723 10342.249 316.16346 -954.18161 1407.5638 -163.2863 12992.328 13166.27 10207.006 312.02907 -941.70403 1389.1575 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 350.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802752 ave 802752 max 802752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802752 Ave neighs/atom = 530.92063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7416854 -8.942717 -29.829463) to (7.7416854 8.942717 29.829463) with tilt (-0.038433271 0.089202557 -0.36729583) triclinic box = (-7.7416854 -8.9449566 -29.829463) to (7.7416854 8.9449566 29.829463) with tilt (-0.038433271 0.089202557 -0.36729583) triclinic box = (-7.7416854 -8.9449566 -29.836934) to (7.7416854 8.9449566 29.836934) with tilt (-0.038433271 0.089202557 -0.36729583) triclinic box = (-7.7416854 -8.9449566 -29.836934) to (7.7416854 8.9449566 29.836934) with tilt (-0.038442896 0.089202557 -0.36729583) triclinic box = (-7.7416854 -8.9449566 -29.836934) to (7.7416854 8.9449566 29.836934) with tilt (-0.038442896 0.089224897 -0.36729583) triclinic box = (-7.7416854 -8.9449566 -29.836934) to (7.7416854 8.9449566 29.836934) with tilt (-0.038442896 0.089224897 -0.36738781) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050251 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032176968 estimated relative force accuracy = 9.6899984e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.093033735 -7.0808218 11257.79 11392.797 8581.6977 281.34534 -924.91671 1470.7363 -163.28763 11110.575 11243.817 8469.4771 277.66626 -912.82183 1451.5039 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802146 ave 802146 max 802146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802146 Ave neighs/atom = 530.51984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7436237 -8.9449566 -29.836934) to (7.7436237 8.9449566 29.836934) with tilt (-0.038442896 0.089224897 -0.36738781) triclinic box = (-7.7436237 -8.9471962 -29.836934) to (7.7436237 8.9471962 29.836934) with tilt (-0.038442896 0.089224897 -0.36738781) triclinic box = (-7.7436237 -8.9471962 -29.844404) to (7.7436237 8.9471962 29.844404) with tilt (-0.038442896 0.089224897 -0.36738781) triclinic box = (-7.7436237 -8.9471962 -29.844404) to (7.7436237 8.9471962 29.844404) with tilt (-0.038452522 0.089224897 -0.36738781) triclinic box = (-7.7436237 -8.9471962 -29.844404) to (7.7436237 8.9471962 29.844404) with tilt (-0.038452522 0.089247236 -0.36738781) triclinic box = (-7.7436237 -8.9471962 -29.844404) to (7.7436237 8.9471962 29.844404) with tilt (-0.038452522 0.089247236 -0.3674798) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048938 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032199921 estimated relative force accuracy = 9.6969106e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.077532517 -7.0808702 9353.232 9447.0247 6823.0806 246.53741 -895.68555 1533.8379 -163.28875 9230.9223 9323.4885 6733.857 243.31351 -883.9729 1513.7803 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801498 ave 801498 max 801498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801498 Ave neighs/atom = 530.09127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.745562 -8.9471962 -29.844404) to (7.745562 8.9471962 29.844404) with tilt (-0.038452522 0.089247236 -0.3674798) triclinic box = (-7.745562 -8.9494358 -29.844404) to (7.745562 8.9494358 29.844404) with tilt (-0.038452522 0.089247236 -0.3674798) triclinic box = (-7.745562 -8.9494358 -29.851874) to (7.745562 8.9494358 29.851874) with tilt (-0.038452522 0.089247236 -0.3674798) triclinic box = (-7.745562 -8.9494358 -29.851874) to (7.745562 8.9494358 29.851874) with tilt (-0.038462147 0.089247236 -0.3674798) triclinic box = (-7.745562 -8.9494358 -29.851874) to (7.745562 8.9494358 29.851874) with tilt (-0.038462147 0.089269576 -0.3674798) triclinic box = (-7.745562 -8.9494358 -29.851874) to (7.745562 8.9494358 29.851874) with tilt (-0.038462147 0.089269576 -0.36757178) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047624 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032222887 estimated relative force accuracy = 9.7038267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.062032124 -7.0809081 7451.0751 7503.5437 5066.691 211.79462 -866.55168 1596.8603 -163.28962 7353.6394 7405.4219 5000.4352 209.02504 -855.22002 1575.9786 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801060 ave 801060 max 801060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801060 Ave neighs/atom = 529.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7475004 -8.9494358 -29.851874) to (7.7475004 8.9494358 29.851874) with tilt (-0.038462147 0.089269576 -0.36757178) triclinic box = (-7.7475004 -8.9516754 -29.851874) to (7.7475004 8.9516754 29.851874) with tilt (-0.038462147 0.089269576 -0.36757178) triclinic box = (-7.7475004 -8.9516754 -29.859345) to (7.7475004 8.9516754 29.859345) with tilt (-0.038462147 0.089269576 -0.36757178) triclinic box = (-7.7475004 -8.9516754 -29.859345) to (7.7475004 8.9516754 29.859345) with tilt (-0.038471772 0.089269576 -0.36757178) triclinic box = (-7.7475004 -8.9516754 -29.859345) to (7.7475004 8.9516754 29.859345) with tilt (-0.038471772 0.089291916 -0.36757178) triclinic box = (-7.7475004 -8.9516754 -29.859345) to (7.7475004 8.9516754 29.859345) with tilt (-0.038471772 0.089291916 -0.36766377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046311 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032245865 estimated relative force accuracy = 9.7107465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.046527918 -7.0809364 5550.8215 5562.0431 3312.2242 176.99244 -837.44534 1659.843 -163.29027 5478.2349 5489.3097 3268.9111 174.67795 -826.49429 1638.1377 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800454 ave 800454 max 800454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800454 Ave neighs/atom = 529.40079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7494387 -8.9516754 -29.859345) to (7.7494387 8.9516754 29.859345) with tilt (-0.038471772 0.089291916 -0.36766377) triclinic box = (-7.7494387 -8.953915 -29.859345) to (7.7494387 8.953915 29.859345) with tilt (-0.038471772 0.089291916 -0.36766377) triclinic box = (-7.7494387 -8.953915 -29.866815) to (7.7494387 8.953915 29.866815) with tilt (-0.038471772 0.089291916 -0.36766377) triclinic box = (-7.7494387 -8.953915 -29.866815) to (7.7494387 8.953915 29.866815) with tilt (-0.038481397 0.089291916 -0.36766377) triclinic box = (-7.7494387 -8.953915 -29.866815) to (7.7494387 8.953915 29.866815) with tilt (-0.038481397 0.089314256 -0.36766377) triclinic box = (-7.7494387 -8.953915 -29.866815) to (7.7494387 8.953915 29.866815) with tilt (-0.038481397 0.089314256 -0.36775575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044998 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032268856 estimated relative force accuracy = 9.71767e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.031022084 -7.0809556 3652.9868 3622.6886 1559.6735 141.97959 -808.38354 1722.68 -163.29072 3605.2177 3575.3156 1539.2781 140.12296 -797.81252 1700.153 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800016 ave 800016 max 800016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800016 Ave neighs/atom = 529.11111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751377 -8.953915 -29.866815) to (7.751377 8.953915 29.866815) with tilt (-0.038481397 0.089314256 -0.36775575) triclinic box = (-7.751377 -8.9561546 -29.866815) to (7.751377 8.9561546 29.866815) with tilt (-0.038481397 0.089314256 -0.36775575) triclinic box = (-7.751377 -8.9561546 -29.874286) to (7.751377 8.9561546 29.874286) with tilt (-0.038481397 0.089314256 -0.36775575) triclinic box = (-7.751377 -8.9561546 -29.874286) to (7.751377 8.9561546 29.874286) with tilt (-0.038491022 0.089314256 -0.36775575) triclinic box = (-7.751377 -8.9561546 -29.874286) to (7.751377 8.9561546 29.874286) with tilt (-0.038491022 0.089336595 -0.36775575) triclinic box = (-7.751377 -8.9561546 -29.874286) to (7.751377 8.9561546 29.874286) with tilt (-0.038491022 0.089336595 -0.36784774) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043685 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032291859 estimated relative force accuracy = 9.7245974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.015514639 -7.0809651 1756.9663 1685.2295 -190.9435 107.2142 -779.3802 1785.3835 -163.29093 1733.9909 1663.1922 -188.44658 105.81218 -769.18846 1762.0366 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799548 ave 799548 max 799548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799548 Ave neighs/atom = 528.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7533153 -8.9561546 -29.874286) to (7.7533153 8.9561546 29.874286) with tilt (-0.038491022 0.089336595 -0.36784774) triclinic box = (-7.7533153 -8.9583941 -29.874286) to (7.7533153 8.9583941 29.874286) with tilt (-0.038491022 0.089336595 -0.36784774) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038491022 0.089336595 -0.36784774) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.089336595 -0.36784774) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36784774) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042372 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314875 estimated relative force accuracy = 9.7315285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.00042607794 -7.0809648 -136.94833 -250.12549 -1939.5977 72.554486 -750.41512 1848.0797 -163.29093 -135.15749 -246.85467 -1914.2341 71.60571 -740.60214 1823.9129 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798858 ave 798858 max 798858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798858 Ave neighs/atom = 528.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7552537 -8.9583941 -29.881756) to (7.7552537 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7552537 -8.9606337 -29.881756) to (7.7552537 8.9606337 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7552537 -8.9606337 -29.889227) to (7.7552537 8.9606337 29.889227) with tilt (-0.038500647 0.089358935 -0.36793972) triclinic box = (-7.7552537 -8.9606337 -29.889227) to (7.7552537 8.9606337 29.889227) with tilt (-0.038510272 0.089358935 -0.36793972) triclinic box = (-7.7552537 -8.9606337 -29.889227) to (7.7552537 8.9606337 29.889227) with tilt (-0.038510272 0.089381275 -0.36793972) triclinic box = (-7.7552537 -8.9606337 -29.889227) to (7.7552537 8.9606337 29.889227) with tilt (-0.038510272 0.089381275 -0.36803171) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904106 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032337903 estimated relative force accuracy = 9.7384634e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.015521586 -7.0809556 -2029.1946 -2183.4759 -3686.4032 37.834081 -721.2739 1910.8678 -163.29072 -2002.6593 -2154.9231 -3638.197 37.339334 -711.84199 1885.8798 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798138 ave 798138 max 798138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798138 Ave neighs/atom = 527.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.757192 -8.9606337 -29.889227) to (7.757192 8.9606337 29.889227) with tilt (-0.038510272 0.089381275 -0.36803171) triclinic box = (-7.757192 -8.9628733 -29.889227) to (7.757192 8.9628733 29.889227) with tilt (-0.038510272 0.089381275 -0.36803171) triclinic box = (-7.757192 -8.9628733 -29.896697) to (7.757192 8.9628733 29.896697) with tilt (-0.038510272 0.089381275 -0.36803171) triclinic box = (-7.757192 -8.9628733 -29.896697) to (7.757192 8.9628733 29.896697) with tilt (-0.038519898 0.089381275 -0.36803171) triclinic box = (-7.757192 -8.9628733 -29.896697) to (7.757192 8.9628733 29.896697) with tilt (-0.038519898 0.089403615 -0.36803171) triclinic box = (-7.757192 -8.9628733 -29.896697) to (7.757192 8.9628733 29.896697) with tilt (-0.038519898 0.089403615 -0.36812369) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039748 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032360944 estimated relative force accuracy = 9.745402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.0310341 -7.0809368 -3919.2444 -4114.6358 -5431.2941 3.2529369 -692.12903 1973.4907 -163.29028 -3867.9935 -4060.8298 -5360.2705 3.2103991 -683.07825 1947.6839 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797574 ave 797574 max 797574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797574 Ave neighs/atom = 527.49603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7591303 -8.9628733 -29.896697) to (7.7591303 8.9628733 29.896697) with tilt (-0.038519898 0.089403615 -0.36812369) triclinic box = (-7.7591303 -8.9651129 -29.896697) to (7.7591303 8.9651129 29.896697) with tilt (-0.038519898 0.089403615 -0.36812369) triclinic box = (-7.7591303 -8.9651129 -29.904168) to (7.7591303 8.9651129 29.904168) with tilt (-0.038519898 0.089403615 -0.36812369) triclinic box = (-7.7591303 -8.9651129 -29.904168) to (7.7591303 8.9651129 29.904168) with tilt (-0.038529523 0.089403615 -0.36812369) triclinic box = (-7.7591303 -8.9651129 -29.904168) to (7.7591303 8.9651129 29.904168) with tilt (-0.038529523 0.089425954 -0.36812369) triclinic box = (-7.7591303 -8.9651129 -29.904168) to (7.7591303 8.9651129 29.904168) with tilt (-0.038529523 0.089425954 -0.36821568) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038435 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032383997 estimated relative force accuracy = 9.7523445e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.046547825 -7.0809084 -5807.2848 -6043.8358 -7174.2719 -31.402974 -663.12859 2036.0255 -163.28963 -5731.3445 -5964.8022 -7080.4559 -30.992326 -654.45704 2009.4009 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796908 ave 796908 max 796908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796908 Ave neighs/atom = 527.05556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7610687 -8.9651129 -29.904168) to (7.7610687 8.9651129 29.904168) with tilt (-0.038529523 0.089425954 -0.36821568) triclinic box = (-7.7610687 -8.9673525 -29.904168) to (7.7610687 8.9673525 29.904168) with tilt (-0.038529523 0.089425954 -0.36821568) triclinic box = (-7.7610687 -8.9673525 -29.911638) to (7.7610687 8.9673525 29.911638) with tilt (-0.038529523 0.089425954 -0.36821568) triclinic box = (-7.7610687 -8.9673525 -29.911638) to (7.7610687 8.9673525 29.911638) with tilt (-0.038539148 0.089425954 -0.36821568) triclinic box = (-7.7610687 -8.9673525 -29.911638) to (7.7610687 8.9673525 29.911638) with tilt (-0.038539148 0.089448294 -0.36821568) triclinic box = (-7.7610687 -8.9673525 -29.911638) to (7.7610687 8.9673525 29.911638) with tilt (-0.038539148 0.089448294 -0.36830766) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037124 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407063 estimated relative force accuracy = 9.7592907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.062063705 -7.0808704 -7693.3802 -7971.034 -8915.242 -65.988968 -634.08565 2098.4786 -163.28875 -7592.7759 -7866.7989 -8798.6598 -65.126048 -625.79388 2071.0374 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796440 ave 796440 max 796440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796440 Ave neighs/atom = 526.74603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.763007 -8.9673525 -29.911638) to (7.763007 8.9673525 29.911638) with tilt (-0.038539148 0.089448294 -0.36830766) triclinic box = (-7.763007 -8.9695921 -29.911638) to (7.763007 8.9695921 29.911638) with tilt (-0.038539148 0.089448294 -0.36830766) triclinic box = (-7.763007 -8.9695921 -29.919108) to (7.763007 8.9695921 29.919108) with tilt (-0.038539148 0.089448294 -0.36830766) triclinic box = (-7.763007 -8.9695921 -29.919108) to (7.763007 8.9695921 29.919108) with tilt (-0.038548773 0.089448294 -0.36830766) triclinic box = (-7.763007 -8.9695921 -29.919108) to (7.763007 8.9695921 29.919108) with tilt (-0.038548773 0.089470634 -0.36830766) triclinic box = (-7.763007 -8.9695921 -29.919108) to (7.763007 8.9695921 29.919108) with tilt (-0.038548773 0.089470634 -0.36839965) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035812 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032430141 estimated relative force accuracy = 9.7662407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.077580618 -7.0808229 -9577.3681 -9896.0427 -10654.327 -100.43939 -605.08473 2160.9073 -163.28766 -9452.1274 -9766.6348 -10515.004 -99.125967 -597.1722 2132.6497 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795966 ave 795966 max 795966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795966 Ave neighs/atom = 526.43254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7649453 -8.9695921 -29.919108) to (7.7649453 8.9695921 29.919108) with tilt (-0.038548773 0.089470634 -0.36839965) triclinic box = (-7.7649453 -8.9718317 -29.919108) to (7.7649453 8.9718317 29.919108) with tilt (-0.038548773 0.089470634 -0.36839965) triclinic box = (-7.7649453 -8.9718317 -29.926579) to (7.7649453 8.9718317 29.926579) with tilt (-0.038548773 0.089470634 -0.36839965) triclinic box = (-7.7649453 -8.9718317 -29.926579) to (7.7649453 8.9718317 29.926579) with tilt (-0.038558398 0.089470634 -0.36839965) triclinic box = (-7.7649453 -8.9718317 -29.926579) to (7.7649453 8.9718317 29.926579) with tilt (-0.038558398 0.089492974 -0.36839965) triclinic box = (-7.7649453 -8.9718317 -29.926579) to (7.7649453 8.9718317 29.926579) with tilt (-0.038558398 0.089492974 -0.36849163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034501 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032453232 estimated relative force accuracy = 9.7731945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.093097983 -7.0807658 -11459.275 -11819.038 -12391.509 -134.8911 -576.19776 2223.3085 -163.28634 -11309.425 -11664.483 -12229.468 -133.12717 -568.66297 2194.2349 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795618 ave 795618 max 795618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795618 Ave neighs/atom = 526.20238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7668836 -8.9718317 -29.926579) to (7.7668836 8.9718317 29.926579) with tilt (-0.038558398 0.089492974 -0.36849163) triclinic box = (-7.7668836 -8.9740713 -29.926579) to (7.7668836 8.9740713 29.926579) with tilt (-0.038558398 0.089492974 -0.36849163) triclinic box = (-7.7668836 -8.9740713 -29.934049) to (7.7668836 8.9740713 29.934049) with tilt (-0.038558398 0.089492974 -0.36849163) triclinic box = (-7.7668836 -8.9740713 -29.934049) to (7.7668836 8.9740713 29.934049) with tilt (-0.038568023 0.089492974 -0.36849163) triclinic box = (-7.7668836 -8.9740713 -29.934049) to (7.7668836 8.9740713 29.934049) with tilt (-0.038568023 0.089515313 -0.36849163) triclinic box = (-7.7668836 -8.9740713 -29.934049) to (7.7668836 8.9740713 29.934049) with tilt (-0.038568023 0.089515313 -0.36858362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033189 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476336 estimated relative force accuracy = 9.780152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.10861833 -7.0806992 -13339.359 -13740.137 -14126.776 -169.39381 -547.3486 2285.6208 -163.2848 -13164.924 -13560.461 -13942.044 -167.17869 -540.19107 2255.7324 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795222 ave 795222 max 795222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795222 Ave neighs/atom = 525.94048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.768822 -8.9740713 -29.934049) to (7.768822 8.9740713 29.934049) with tilt (-0.038568023 0.089515313 -0.36858362) triclinic box = (-7.768822 -8.9763109 -29.934049) to (7.768822 8.9763109 29.934049) with tilt (-0.038568023 0.089515313 -0.36858362) triclinic box = (-7.768822 -8.9763109 -29.94152) to (7.768822 8.9763109 29.94152) with tilt (-0.038568023 0.089515313 -0.36858362) triclinic box = (-7.768822 -8.9763109 -29.94152) to (7.768822 8.9763109 29.94152) with tilt (-0.038577649 0.089515313 -0.36858362) triclinic box = (-7.768822 -8.9763109 -29.94152) to (7.768822 8.9763109 29.94152) with tilt (-0.038577649 0.089537653 -0.36858362) triclinic box = (-7.768822 -8.9763109 -29.94152) to (7.768822 8.9763109 29.94152) with tilt (-0.038577649 0.089537653 -0.3686756) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031878 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499452 estimated relative force accuracy = 9.7871133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.12413985 -7.0806231 -15217.324 -15659.142 -15860.028 -203.9066 -518.46113 2347.8753 -163.28305 -15018.331 -15454.372 -15652.63 -201.24017 -511.68135 2317.1727 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794612 ave 794612 max 794612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794612 Ave neighs/atom = 525.53704 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7707603 -8.9763109 -29.94152) to (7.7707603 8.9763109 29.94152) with tilt (-0.038577649 0.089537653 -0.3686756) triclinic box = (-7.7707603 -8.9785505 -29.94152) to (7.7707603 8.9785505 29.94152) with tilt (-0.038577649 0.089537653 -0.3686756) triclinic box = (-7.7707603 -8.9785505 -29.94899) to (7.7707603 8.9785505 29.94899) with tilt (-0.038577649 0.089537653 -0.3686756) triclinic box = (-7.7707603 -8.9785505 -29.94899) to (7.7707603 8.9785505 29.94899) with tilt (-0.038587274 0.089537653 -0.3686756) triclinic box = (-7.7707603 -8.9785505 -29.94899) to (7.7707603 8.9785505 29.94899) with tilt (-0.038587274 0.089559993 -0.3686756) triclinic box = (-7.7707603 -8.9785505 -29.94899) to (7.7707603 8.9785505 29.94899) with tilt (-0.038587274 0.089559993 -0.36876759) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030568 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003252258 estimated relative force accuracy = 9.7940784e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.13966361 -7.0805374 -17093.282 -17576.028 -17591.373 -238.26918 -489.59471 2409.9789 -163.28107 -16869.758 -17346.191 -17361.336 -235.1534 -483.19241 2378.4643 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793926 ave 793926 max 793926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793926 Ave neighs/atom = 525.08333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7726986 -8.9785505 -29.94899) to (7.7726986 8.9785505 29.94899) with tilt (-0.038587274 0.089559993 -0.36876759) triclinic box = (-7.7726986 -8.9807901 -29.94899) to (7.7726986 8.9807901 29.94899) with tilt (-0.038587274 0.089559993 -0.36876759) triclinic box = (-7.7726986 -8.9807901 -29.956461) to (7.7726986 8.9807901 29.956461) with tilt (-0.038587274 0.089559993 -0.36876759) triclinic box = (-7.7726986 -8.9807901 -29.956461) to (7.7726986 8.9807901 29.956461) with tilt (-0.038596899 0.089559993 -0.36876759) triclinic box = (-7.7726986 -8.9807901 -29.956461) to (7.7726986 8.9807901 29.956461) with tilt (-0.038596899 0.089582332 -0.36876759) triclinic box = (-7.7726986 -8.9807901 -29.956461) to (7.7726986 8.9807901 29.956461) with tilt (-0.038596899 0.089582332 -0.36885957) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029257 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032545721 estimated relative force accuracy = 9.8010473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.15518893 -7.0804419 -18967.182 -19490.915 -19320.714 -272.71075 -460.7243 2472.1727 -163.27887 -18719.153 -19236.037 -19068.062 -269.14459 -454.69953 2439.8447 Loop time of 6.52e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793332 ave 793332 max 793332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793332 Ave neighs/atom = 524.69048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774637 -8.9807901 -29.956461) to (7.774637 8.9807901 29.956461) with tilt (-0.038596899 0.089582332 -0.36885957) triclinic box = (-7.774637 -8.9830297 -29.956461) to (7.774637 8.9830297 29.956461) with tilt (-0.038596899 0.089582332 -0.36885957) triclinic box = (-7.774637 -8.9830297 -29.963931) to (7.774637 8.9830297 29.963931) with tilt (-0.038596899 0.089582332 -0.36885957) triclinic box = (-7.774637 -8.9830297 -29.963931) to (7.774637 8.9830297 29.963931) with tilt (-0.038606524 0.089582332 -0.36885957) triclinic box = (-7.774637 -8.9830297 -29.963931) to (7.774637 8.9830297 29.963931) with tilt (-0.038606524 0.089604672 -0.36885957) triclinic box = (-7.774637 -8.9830297 -29.963931) to (7.774637 8.9830297 29.963931) with tilt (-0.038606524 0.089604672 -0.36895156) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032568875 estimated relative force accuracy = 9.80802e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.17071426 -7.0803372 -20839.039 -21403.795 -21048.212 -307.12711 -431.85419 2534.1903 -163.27646 -20566.532 -21123.904 -20772.97 -303.11089 -426.20694 2501.0514 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792798 ave 792798 max 792798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792798 Ave neighs/atom = 524.3373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7765753 -8.9830297 -29.963931) to (7.7765753 8.9830297 29.963931) with tilt (-0.038606524 0.089604672 -0.36895156) triclinic box = (-7.7765753 -8.9852693 -29.963931) to (7.7765753 8.9852693 29.963931) with tilt (-0.038606524 0.089604672 -0.36895156) triclinic box = (-7.7765753 -8.9852693 -29.971401) to (7.7765753 8.9852693 29.971401) with tilt (-0.038606524 0.089604672 -0.36895156) triclinic box = (-7.7765753 -8.9852693 -29.971401) to (7.7765753 8.9852693 29.971401) with tilt (-0.038616149 0.089604672 -0.36895156) triclinic box = (-7.7765753 -8.9852693 -29.971401) to (7.7765753 8.9852693 29.971401) with tilt (-0.038616149 0.089627012 -0.36895156) triclinic box = (-7.7765753 -8.9852693 -29.971401) to (7.7765753 8.9852693 29.971401) with tilt (-0.038616149 0.089627012 -0.36904354) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026636 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592041 estimated relative force accuracy = 9.8149964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.18624219 -7.0802231 -22709.025 -23314.78 -22773.9 -341.61326 -403.08723 2596.0931 -163.27382 -22412.065 -23009.899 -22476.092 -337.14607 -397.81617 2562.1447 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792216 ave 792216 max 792216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792216 Ave neighs/atom = 523.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7785136 -8.9852693 -29.971401) to (7.7785136 8.9852693 29.971401) with tilt (-0.038616149 0.089627012 -0.36904354) triclinic box = (-7.7785136 -8.9875089 -29.971401) to (7.7785136 8.9875089 29.971401) with tilt (-0.038616149 0.089627012 -0.36904354) triclinic box = (-7.7785136 -8.9875089 -29.978872) to (7.7785136 8.9875089 29.978872) with tilt (-0.038616149 0.089627012 -0.36904354) triclinic box = (-7.7785136 -8.9875089 -29.978872) to (7.7785136 8.9875089 29.978872) with tilt (-0.038625774 0.089627012 -0.36904354) triclinic box = (-7.7785136 -8.9875089 -29.978872) to (7.7785136 8.9875089 29.978872) with tilt (-0.038625774 0.089649352 -0.36904354) triclinic box = (-7.7785136 -8.9875089 -29.978872) to (7.7785136 8.9875089 29.978872) with tilt (-0.038625774 0.089649352 -0.36913553) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025326 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003261522 estimated relative force accuracy = 9.8219766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.20177243 -7.0800995 -24577.008 -25223.842 -24497.733 -376.0717 -374.36585 2657.9402 -163.27097 -24255.621 -24893.997 -24177.383 -371.15391 -369.47036 2623.1831 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14661 ave 14661 max 14661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791574 ave 791574 max 791574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791574 Ave neighs/atom = 523.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7804519 -8.9875089 -29.978872) to (7.7804519 8.9875089 29.978872) with tilt (-0.038625774 0.089649352 -0.36913553) triclinic box = (-7.7804519 -8.9897485 -29.978872) to (7.7804519 8.9897485 29.978872) with tilt (-0.038625774 0.089649352 -0.36913553) triclinic box = (-7.7804519 -8.9897485 -29.986342) to (7.7804519 8.9897485 29.986342) with tilt (-0.038625774 0.089649352 -0.36913553) triclinic box = (-7.7804519 -8.9897485 -29.986342) to (7.7804519 8.9897485 29.986342) with tilt (-0.0386354 0.089649352 -0.36913553) triclinic box = (-7.7804519 -8.9897485 -29.986342) to (7.7804519 8.9897485 29.986342) with tilt (-0.0386354 0.089671691 -0.36913553) triclinic box = (-7.7804519 -8.9897485 -29.986342) to (7.7804519 8.9897485 29.986342) with tilt (-0.0386354 0.089671691 -0.36922751) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024017 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032638411 estimated relative force accuracy = 9.8289606e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.21730365 -7.0799664 -26443.021 -27130.779 -26219.566 -410.50147 -345.69787 2719.7335 -163.26791 -26097.233 -26775.997 -25876.699 -405.13345 -341.17727 2684.1683 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791166 ave 791166 max 791166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791166 Ave neighs/atom = 523.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7823903 -8.9897485 -29.986342) to (7.7823903 8.9897485 29.986342) with tilt (-0.0386354 0.089671691 -0.36922751) triclinic box = (-7.7823903 -8.9919881 -29.986342) to (7.7823903 8.9919881 29.986342) with tilt (-0.0386354 0.089671691 -0.36922751) triclinic box = (-7.7823903 -8.9919881 -29.993813) to (7.7823903 8.9919881 29.993813) with tilt (-0.0386354 0.089671691 -0.36922751) triclinic box = (-7.7823903 -8.9919881 -29.993813) to (7.7823903 8.9919881 29.993813) with tilt (-0.038645025 0.089671691 -0.36922751) triclinic box = (-7.7823903 -8.9919881 -29.993813) to (7.7823903 8.9919881 29.993813) with tilt (-0.038645025 0.089694031 -0.36922751) triclinic box = (-7.7823903 -8.9919881 -29.993813) to (7.7823903 8.9919881 29.993813) with tilt (-0.038645025 0.089694031 -0.3693195) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022707 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032661615 estimated relative force accuracy = 9.8359484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.23283624 -7.0798235 -28306.944 -29035.669 -27939.627 -444.93059 -317.02309 2781.4591 -163.26461 -27936.781 -28655.978 -27574.268 -439.11235 -312.87746 2745.0867 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790674 ave 790674 max 790674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790674 Ave neighs/atom = 522.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7843286 -8.9919881 -29.993813) to (7.7843286 8.9919881 29.993813) with tilt (-0.038645025 0.089694031 -0.3693195) triclinic box = (-7.7843286 -8.9942277 -29.993813) to (7.7843286 8.9942277 29.993813) with tilt (-0.038645025 0.089694031 -0.3693195) triclinic box = (-7.7843286 -8.9942277 -30.001283) to (7.7843286 8.9942277 30.001283) with tilt (-0.038645025 0.089694031 -0.3693195) triclinic box = (-7.7843286 -8.9942277 -30.001283) to (7.7843286 8.9942277 30.001283) with tilt (-0.03865465 0.089694031 -0.3693195) triclinic box = (-7.7843286 -8.9942277 -30.001283) to (7.7843286 8.9942277 30.001283) with tilt (-0.03865465 0.089716371 -0.3693195) triclinic box = (-7.7843286 -8.9942277 -30.001283) to (7.7843286 8.9942277 30.001283) with tilt (-0.03865465 0.089716371 -0.36941148) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021398 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032684832 estimated relative force accuracy = 9.84294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.24837115 -7.0796711 -30168.83 -30938.497 -29657.66 -479.23762 -288.33827 2843.1499 -163.2611 -29774.32 -30533.923 -29269.835 -472.97076 -284.56775 2805.9707 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790164 ave 790164 max 790164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790164 Ave neighs/atom = 522.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7862669 -8.9942277 -30.001283) to (7.7862669 8.9942277 30.001283) with tilt (-0.03865465 0.089716371 -0.36941148) triclinic box = (-7.7862669 -8.9964673 -30.001283) to (7.7862669 8.9964673 30.001283) with tilt (-0.03865465 0.089716371 -0.36941148) triclinic box = (-7.7862669 -8.9964673 -30.008754) to (7.7862669 8.9964673 30.008754) with tilt (-0.03865465 0.089716371 -0.36941148) triclinic box = (-7.7862669 -8.9964673 -30.008754) to (7.7862669 8.9964673 30.008754) with tilt (-0.038664275 0.089716371 -0.36941148) triclinic box = (-7.7862669 -8.9964673 -30.008754) to (7.7862669 8.9964673 30.008754) with tilt (-0.038664275 0.089738711 -0.36941148) triclinic box = (-7.7862669 -8.9964673 -30.008754) to (7.7862669 8.9964673 30.008754) with tilt (-0.038664275 0.089738711 -0.36950347) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020089 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708061 estimated relative force accuracy = 9.8499353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.26390714 -7.0795089 -32028.639 -32839.099 -31373.835 -513.58332 -259.79301 2904.7727 -163.25735 -31609.809 -32409.671 -30963.568 -506.86733 -256.39577 2866.7878 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789474 ave 789474 max 789474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789474 Ave neighs/atom = 522.13889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7882053 -8.9964673 -30.008754) to (7.7882053 8.9964673 30.008754) with tilt (-0.038664275 0.089738711 -0.36950347) triclinic box = (-7.7882053 -8.9987069 -30.008754) to (7.7882053 8.9987069 30.008754) with tilt (-0.038664275 0.089738711 -0.36950347) triclinic box = (-7.7882053 -8.9987069 -30.016224) to (7.7882053 8.9987069 30.016224) with tilt (-0.038664275 0.089738711 -0.36950347) triclinic box = (-7.7882053 -8.9987069 -30.016224) to (7.7882053 8.9987069 30.016224) with tilt (-0.0386739 0.089738711 -0.36950347) triclinic box = (-7.7882053 -8.9987069 -30.016224) to (7.7882053 8.9987069 30.016224) with tilt (-0.0386739 0.08976105 -0.36950347) triclinic box = (-7.7882053 -8.9987069 -30.016224) to (7.7882053 8.9987069 30.016224) with tilt (-0.0386739 0.08976105 -0.36959545) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901878 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032731302 estimated relative force accuracy = 9.8569344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.2794446 -7.0793367 -33886.409 -34738.079 -33087.851 -547.87323 -231.10668 2966.3238 -163.25338 -33443.285 -34283.818 -32655.17 -540.70884 -228.08456 2927.534 Loop time of 5.9e-07 on 1 procs for 0 steps with 1512 atoms 339.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788892 ave 788892 max 788892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788892 Ave neighs/atom = 521.75397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7901436 -8.9987069 -30.016224) to (7.7901436 8.9987069 30.016224) with tilt (-0.0386739 0.08976105 -0.36959545) triclinic box = (-7.7901436 -9.0009465 -30.016224) to (7.7901436 9.0009465 30.016224) with tilt (-0.0386739 0.08976105 -0.36959545) triclinic box = (-7.7901436 -9.0009465 -30.023695) to (7.7901436 9.0009465 30.023695) with tilt (-0.0386739 0.08976105 -0.36959545) triclinic box = (-7.7901436 -9.0009465 -30.023695) to (7.7901436 9.0009465 30.023695) with tilt (-0.038683525 0.08976105 -0.36959545) triclinic box = (-7.7901436 -9.0009465 -30.023695) to (7.7901436 9.0009465 30.023695) with tilt (-0.038683525 0.08978339 -0.36959545) triclinic box = (-7.7901436 -9.0009465 -30.023695) to (7.7901436 9.0009465 30.023695) with tilt (-0.038683525 0.08978339 -0.36968743) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017471 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032754556 estimated relative force accuracy = 9.8639373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.29498343 -7.0791556 -35742.341 -36634.978 -34800.23 -582.203 -202.50448 3027.7811 -163.24921 -35274.948 -36155.912 -34345.157 -574.58969 -199.85638 2988.1876 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788328 ave 788328 max 788328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788328 Ave neighs/atom = 521.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7920819 -9.0009465 -30.023695) to (7.7920819 9.0009465 30.023695) with tilt (-0.038683525 0.08978339 -0.36968743) triclinic box = (-7.7920819 -9.0031861 -30.023695) to (7.7920819 9.0031861 30.023695) with tilt (-0.038683525 0.08978339 -0.36968743) triclinic box = (-7.7920819 -9.0031861 -30.031165) to (7.7920819 9.0031861 30.031165) with tilt (-0.038683525 0.08978339 -0.36968743) triclinic box = (-7.7920819 -9.0031861 -30.031165) to (7.7920819 9.0031861 30.031165) with tilt (-0.038693151 0.08978339 -0.36968743) triclinic box = (-7.7920819 -9.0031861 -30.031165) to (7.7920819 9.0031861 30.031165) with tilt (-0.038693151 0.08980573 -0.36968743) triclinic box = (-7.7920819 -9.0031861 -30.031165) to (7.7920819 9.0031861 30.031165) with tilt (-0.038693151 0.08980573 -0.36977942) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016162 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032777823 estimated relative force accuracy = 9.870944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 21992 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0.31052455 -7.0789648 -37596.203 -38529.692 -36510.798 -616.50494 -173.91921 3089.155 -163.24481 -37104.567 -38025.85 -36033.356 -608.44307 -171.64492 3048.7589 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14502 ave 14502 max 14502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787374 ave 787374 max 787374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787374 Ave neighs/atom = 520.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 765.41541400967798836 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7533153 -9.0031861 -30.031165) to (7.7533153 9.0031861 30.031165) with tilt (-0.038693151 0.08980573 -0.36977942) triclinic box = (-7.7533153 -8.9583941 -30.031165) to (7.7533153 8.9583941 30.031165) with tilt (-0.038693151 0.08980573 -0.36977942) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038693151 0.08980573 -0.36977942) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.08980573 -0.36977942) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36977942) triclinic box = (-7.7533153 -8.9583941 -29.881756) to (7.7533153 8.9583941 29.881756) with tilt (-0.038500647 0.089358935 -0.36793972) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042372 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032314875 estimated relative force accuracy = 9.7315285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 21992 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 21992 0 -7.0809648 -136.94833 -250.12549 -1939.5977 72.554486 -750.41512 1848.0797 -163.29093 -135.15749 -246.85467 -1914.2341 71.60571 -740.60214 1823.9129 22000 0 -7.0809699 -0.085682199 7.8684648 1.4081922 -10.81291 -592.81937 1278.7024 -163.29105 -0.084561756 7.765571 1.3897777 -10.671513 -585.06723 1261.9812 22017 0 -7.0809721 -47.1035 -48.714628 -36.882536 -2.7629489 -136.43875 127.96056 -163.2911 -46.487541 -48.0776 -36.400233 -2.7268186 -134.65457 126.28725 Loop time of 1.11676 on 1 procs for 25 steps with 1512 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163.290928491018 -163.291097900737 -163.291097894436 Force two-norm initial, final = 489.35382 22.41196 Force max component initial, final = 463.53894 11.914347 Final line search alpha, max atom move = 5.6425736e-06 6.7227579e-05 Iterations, force evaluations = 25 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56869 | 0.56869 | 0.56869 | 0.0 | 50.92 Bond | 0.037217 | 0.037217 | 0.037217 | 0.0 | 3.33 Kspace | 0.18715 | 0.18715 | 0.18715 | 0.0 | 16.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016724 | 0.0016724 | 0.0016724 | 0.0 | 0.15 Output | 2.8705e-05 | 2.8705e-05 | 2.8705e-05 | 0.0 | 0.00 Modify | 0.00022288 | 0.00022288 | 0.00022288 | 0.0 | 0.02 Other | | 0.3218 | | | 28.81 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798858 ave 798858 max 798858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798858 Ave neighs/atom = 528.34524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042058 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032328211 estimated relative force accuracy = 9.7355447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22017 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22017 0.023126139 -7.0809721 -47.113422 -49.869984 -36.889072 -2.8237655 -136.44697 127.8992 -163.2911 -46.497332 -49.217848 -36.406683 -2.7868399 -134.66269 126.2267 22159 0.00042559471 -7.0809784 -167.98521 -281.10099 -1660.5508 75.200323 -631.6896 1700.6121 -163.29124 -165.78851 -277.42511 -1638.8363 74.216949 -623.42916 1678.3736 Loop time of 3.14698 on 1 procs for 142 steps with 1512 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 = -163.291097885995 -163.291241616219 -163.291241809086 Force two-norm initial, final = 15.482701 0.2305327 Force max component initial, final = 0.53330145 0.0098144472 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 142 143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2649 | 2.2649 | 2.2649 | 0.0 | 71.97 Bond | 0.13285 | 0.13285 | 0.13285 | 0.0 | 4.22 Kspace | 0.73817 | 0.73817 | 0.73817 | 0.0 | 23.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0066719 | 0.0066719 | 0.0066719 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004393 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799020 ave 799020 max 799020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799020 Ave neighs/atom = 528.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-7.7146957 -8.9586833 -29.871233) to (7.7146957 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7146957 -8.9138898 -29.871233) to (7.7146957 8.9138898 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7146957 -8.9138898 -29.721877) to (7.7146957 8.9138898 29.721877) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7146957 -8.9138898 -29.721877) to (7.7146957 8.9138898 29.721877) with tilt (-0.038665957 0.075124764 -0.33291077) triclinic box = (-7.7146957 -8.9138898 -29.721877) to (7.7146957 8.9138898 29.721877) with tilt (-0.038665957 0.074749141 -0.33291077) triclinic box = (-7.7146957 -8.9138898 -29.721877) to (7.7146957 8.9138898 29.721877) with tilt (-0.038665957 0.074749141 -0.33124622) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068352 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031870057 estimated relative force accuracy = 9.5975731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.30989101 -7.0791522 38124.318 38842.323 33702.559 772.34028 -1213.5923 428.59923 -163.24913 37625.776 38334.393 33261.839 762.24059 -1197.7225 422.99456 Loop time of 7.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810654 ave 810654 max 810654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810654 Ave neighs/atom = 536.14683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.716634 -8.9138898 -29.721877) to (7.716634 8.9138898 29.721877) with tilt (-0.038665957 0.074749141 -0.33124622) triclinic box = (-7.716634 -8.9161295 -29.721877) to (7.716634 8.9161295 29.721877) with tilt (-0.038665957 0.074749141 -0.33124622) triclinic box = (-7.716634 -8.9161295 -29.729344) to (7.716634 8.9161295 29.729344) with tilt (-0.038665957 0.074749141 -0.33124622) triclinic box = (-7.716634 -8.9161295 -29.729344) to (7.716634 8.9161295 29.729344) with tilt (-0.038675672 0.074749141 -0.33124622) triclinic box = (-7.716634 -8.9161295 -29.729344) to (7.716634 8.9161295 29.729344) with tilt (-0.038675672 0.074767922 -0.33124622) triclinic box = (-7.716634 -8.9161295 -29.729344) to (7.716634 8.9161295 29.729344) with tilt (-0.038675672 0.074767922 -0.33132945) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067035 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031892846 estimated relative force accuracy = 9.6044359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.2944126 -7.0793345 36189.52 36866.081 31915.445 737.32106 -1184.2243 492.91788 -163.25333 35716.279 36383.993 31498.095 727.67931 -1168.7385 486.47212 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810036 ave 810036 max 810036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810036 Ave neighs/atom = 535.7381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7185724 -8.9161295 -29.729344) to (7.7185724 8.9161295 29.729344) with tilt (-0.038675672 0.074767922 -0.33132945) triclinic box = (-7.7185724 -8.9183692 -29.729344) to (7.7185724 8.9183692 29.729344) with tilt (-0.038675672 0.074767922 -0.33132945) triclinic box = (-7.7185724 -8.9183692 -29.736812) to (7.7185724 8.9183692 29.736812) with tilt (-0.038675672 0.074767922 -0.33132945) triclinic box = (-7.7185724 -8.9183692 -29.736812) to (7.7185724 8.9183692 29.736812) with tilt (-0.038685387 0.074767922 -0.33132945) triclinic box = (-7.7185724 -8.9183692 -29.736812) to (7.7185724 8.9183692 29.736812) with tilt (-0.038685387 0.074786703 -0.33132945) triclinic box = (-7.7185724 -8.9183692 -29.736812) to (7.7185724 8.9183692 29.736812) with tilt (-0.038685387 0.074786703 -0.33141268) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065719 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031915647 estimated relative force accuracy = 9.6113024e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.27893288 -7.0795074 34256.959 34891.891 30130.302 702.28666 -1154.8415 557.15294 -163.25732 33808.99 34435.619 29736.296 693.10305 -1139.74 549.8672 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809592 ave 809592 max 809592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809592 Ave neighs/atom = 535.44444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7205108 -8.9183692 -29.736812) to (7.7205108 8.9183692 29.736812) with tilt (-0.038685387 0.074786703 -0.33141268) triclinic box = (-7.7205108 -8.9206089 -29.736812) to (7.7205108 8.9206089 29.736812) with tilt (-0.038685387 0.074786703 -0.33141268) triclinic box = (-7.7205108 -8.9206089 -29.74428) to (7.7205108 8.9206089 29.74428) with tilt (-0.038685387 0.074786703 -0.33141268) triclinic box = (-7.7205108 -8.9206089 -29.74428) to (7.7205108 8.9206089 29.74428) with tilt (-0.038695102 0.074786703 -0.33141268) triclinic box = (-7.7205108 -8.9206089 -29.74428) to (7.7205108 8.9206089 29.74428) with tilt (-0.038695102 0.074805484 -0.33141268) triclinic box = (-7.7205108 -8.9206089 -29.74428) to (7.7205108 8.9206089 29.74428) with tilt (-0.038695102 0.074805484 -0.3314959) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064403 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031938461 estimated relative force accuracy = 9.6181726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.26345097 -7.0796709 32326.5 32919.857 28347.179 667.25365 -1125.5329 621.30082 -163.26109 31903.775 32489.373 27976.49 658.52815 -1110.8146 613.17623 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809016 ave 809016 max 809016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809016 Ave neighs/atom = 535.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7224491 -8.9206089 -29.74428) to (7.7224491 8.9206089 29.74428) with tilt (-0.038695102 0.074805484 -0.3314959) triclinic box = (-7.7224491 -8.9228485 -29.74428) to (7.7224491 8.9228485 29.74428) with tilt (-0.038695102 0.074805484 -0.3314959) triclinic box = (-7.7224491 -8.9228485 -29.751748) to (7.7224491 8.9228485 29.751748) with tilt (-0.038695102 0.074805484 -0.3314959) triclinic box = (-7.7224491 -8.9228485 -29.751748) to (7.7224491 8.9228485 29.751748) with tilt (-0.038704817 0.074805484 -0.3314959) triclinic box = (-7.7224491 -8.9228485 -29.751748) to (7.7224491 8.9228485 29.751748) with tilt (-0.038704817 0.074824265 -0.3314959) triclinic box = (-7.7224491 -8.9228485 -29.751748) to (7.7224491 8.9228485 29.751748) with tilt (-0.038704817 0.074824265 -0.33157913) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063087 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031961287 estimated relative force accuracy = 9.6250467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.24796697 -7.0798245 30398.115 30949.9 26566.083 632.24723 -1096.2311 685.4275 -163.26463 30000.607 30545.176 26218.686 623.9795 -1081.896 676.46435 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808428 ave 808428 max 808428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808428 Ave neighs/atom = 534.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7243875 -8.9228485 -29.751748) to (7.7243875 8.9228485 29.751748) with tilt (-0.038704817 0.074824265 -0.33157913) triclinic box = (-7.7243875 -8.9250882 -29.751748) to (7.7243875 8.9250882 29.751748) with tilt (-0.038704817 0.074824265 -0.33157913) triclinic box = (-7.7243875 -8.9250882 -29.759216) to (7.7243875 8.9250882 29.759216) with tilt (-0.038704817 0.074824265 -0.33157913) triclinic box = (-7.7243875 -8.9250882 -29.759216) to (7.7243875 8.9250882 29.759216) with tilt (-0.038714532 0.074824265 -0.33157913) triclinic box = (-7.7243875 -8.9250882 -29.759216) to (7.7243875 8.9250882 29.759216) with tilt (-0.038714532 0.074843047 -0.33157913) triclinic box = (-7.7243875 -8.9250882 -29.759216) to (7.7243875 8.9250882 29.759216) with tilt (-0.038714532 0.074843047 -0.33166236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061771 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031984126 estimated relative force accuracy = 9.6319245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.232482 -7.0799681 28472.161 28982.254 24787.111 597.30664 -1067.0498 749.35675 -163.26794 28099.839 28603.261 24462.976 589.49582 -1053.0963 739.55761 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807840 ave 807840 max 807840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807840 Ave neighs/atom = 534.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7263259 -8.9250882 -29.759216) to (7.7263259 8.9250882 29.759216) with tilt (-0.038714532 0.074843047 -0.33166236) triclinic box = (-7.7263259 -8.9273279 -29.759216) to (7.7263259 8.9273279 29.759216) with tilt (-0.038714532 0.074843047 -0.33166236) triclinic box = (-7.7263259 -8.9273279 -29.766683) to (7.7263259 8.9273279 29.766683) with tilt (-0.038714532 0.074843047 -0.33166236) triclinic box = (-7.7263259 -8.9273279 -29.766683) to (7.7263259 8.9273279 29.766683) with tilt (-0.038724247 0.074843047 -0.33166236) triclinic box = (-7.7263259 -8.9273279 -29.766683) to (7.7263259 8.9273279 29.766683) with tilt (-0.038724247 0.074861828 -0.33166236) triclinic box = (-7.7263259 -8.9273279 -29.766683) to (7.7263259 8.9273279 29.766683) with tilt (-0.038724247 0.074861828 -0.33174559) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060455 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032006977 estimated relative force accuracy = 9.6388061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.21699255 -7.0801028 26548.107 27016.629 23010.148 562.32209 -1037.8265 813.25088 -163.27105 26200.944 26663.34 22709.25 554.96875 -1024.2551 802.61622 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807228 ave 807228 max 807228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807228 Ave neighs/atom = 533.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7282642 -8.9273279 -29.766683) to (7.7282642 8.9273279 29.766683) with tilt (-0.038724247 0.074861828 -0.33174559) triclinic box = (-7.7282642 -8.9295675 -29.766683) to (7.7282642 8.9295675 29.766683) with tilt (-0.038724247 0.074861828 -0.33174559) triclinic box = (-7.7282642 -8.9295675 -29.774151) to (7.7282642 8.9295675 29.774151) with tilt (-0.038724247 0.074861828 -0.33174559) triclinic box = (-7.7282642 -8.9295675 -29.774151) to (7.7282642 8.9295675 29.774151) with tilt (-0.038733962 0.074861828 -0.33174559) triclinic box = (-7.7282642 -8.9295675 -29.774151) to (7.7282642 8.9295675 29.774151) with tilt (-0.038733962 0.074880609 -0.33174559) triclinic box = (-7.7282642 -8.9295675 -29.774151) to (7.7282642 8.9295675 29.774151) with tilt (-0.038733962 0.074880609 -0.33182881) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905914 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032029841 estimated relative force accuracy = 9.6456915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.2015038 -7.0802274 24626.249 25053.09 21235.251 527.40052 -1008.6207 877.08309 -163.27392 24304.218 24725.478 20957.563 520.50384 -995.43124 865.61371 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806730 ave 806730 max 806730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806730 Ave neighs/atom = 533.55159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7302026 -8.9295675 -29.774151) to (7.7302026 8.9295675 29.774151) with tilt (-0.038733962 0.074880609 -0.33182881) triclinic box = (-7.7302026 -8.9318072 -29.774151) to (7.7302026 8.9318072 29.774151) with tilt (-0.038733962 0.074880609 -0.33182881) triclinic box = (-7.7302026 -8.9318072 -29.781619) to (7.7302026 8.9318072 29.781619) with tilt (-0.038733962 0.074880609 -0.33182881) triclinic box = (-7.7302026 -8.9318072 -29.781619) to (7.7302026 8.9318072 29.781619) with tilt (-0.038743677 0.074880609 -0.33182881) triclinic box = (-7.7302026 -8.9318072 -29.781619) to (7.7302026 8.9318072 29.781619) with tilt (-0.038743677 0.07489939 -0.33182881) triclinic box = (-7.7302026 -8.9318072 -29.781619) to (7.7302026 8.9318072 29.781619) with tilt (-0.038743677 0.07489939 -0.33191204) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057824 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032052717 estimated relative force accuracy = 9.6525806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.18601352 -7.0803424 22706.558 23091.78 19462.302 492.48554 -979.5601 940.80044 -163.27658 22409.63 22789.815 19207.799 486.04544 -966.75065 928.49784 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805989 ave 805989 max 805989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805989 Ave neighs/atom = 533.06151 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.732141 -8.9318072 -29.781619) to (7.732141 8.9318072 29.781619) with tilt (-0.038743677 0.07489939 -0.33191204) triclinic box = (-7.732141 -8.9340469 -29.781619) to (7.732141 8.9340469 29.781619) with tilt (-0.038743677 0.07489939 -0.33191204) triclinic box = (-7.732141 -8.9340469 -29.789087) to (7.732141 8.9340469 29.789087) with tilt (-0.038743677 0.07489939 -0.33191204) triclinic box = (-7.732141 -8.9340469 -29.789087) to (7.732141 8.9340469 29.789087) with tilt (-0.038753392 0.07489939 -0.33191204) triclinic box = (-7.732141 -8.9340469 -29.789087) to (7.732141 8.9340469 29.789087) with tilt (-0.038753392 0.074918171 -0.33191204) triclinic box = (-7.732141 -8.9340469 -29.789087) to (7.732141 8.9340469 29.789087) with tilt (-0.038753392 0.074918171 -0.33199527) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056509 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032075606 estimated relative force accuracy = 9.6594735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.17052233 -7.0804482 20788.852 21132.512 17691.138 457.57651 -950.39489 1004.458 -163.27902 20517.002 20856.168 17459.796 451.5929 -937.96683 991.32302 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805350 ave 805350 max 805350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805350 Ave neighs/atom = 532.63889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7340793 -8.9340469 -29.789087) to (7.7340793 8.9340469 29.789087) with tilt (-0.038753392 0.074918171 -0.33199527) triclinic box = (-7.7340793 -8.9362866 -29.789087) to (7.7340793 8.9362866 29.789087) with tilt (-0.038753392 0.074918171 -0.33199527) triclinic box = (-7.7340793 -8.9362866 -29.796555) to (7.7340793 8.9362866 29.796555) with tilt (-0.038753392 0.074918171 -0.33199527) triclinic box = (-7.7340793 -8.9362866 -29.796555) to (7.7340793 8.9362866 29.796555) with tilt (-0.038763107 0.074918171 -0.33199527) triclinic box = (-7.7340793 -8.9362866 -29.796555) to (7.7340793 8.9362866 29.796555) with tilt (-0.038763107 0.074936952 -0.33199527) triclinic box = (-7.7340793 -8.9362866 -29.796555) to (7.7340793 8.9362866 29.796555) with tilt (-0.038763107 0.074936952 -0.3320785) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055194 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032098508 estimated relative force accuracy = 9.6663702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.15503063 -7.0805439 18873.195 19175.366 15922.281 422.67749 -921.28753 1068.0157 -163.28122 18626.395 18924.614 15714.07 417.15025 -909.2401 1054.0495 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804912 ave 804912 max 804912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804912 Ave neighs/atom = 532.34921 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7360177 -8.9362866 -29.796555) to (7.7360177 8.9362866 29.796555) with tilt (-0.038763107 0.074936952 -0.3320785) triclinic box = (-7.7360177 -8.9385262 -29.796555) to (7.7360177 8.9385262 29.796555) with tilt (-0.038763107 0.074936952 -0.3320785) triclinic box = (-7.7360177 -8.9385262 -29.804022) to (7.7360177 8.9385262 29.804022) with tilt (-0.038763107 0.074936952 -0.3320785) triclinic box = (-7.7360177 -8.9385262 -29.804022) to (7.7360177 8.9385262 29.804022) with tilt (-0.038772822 0.074936952 -0.3320785) triclinic box = (-7.7360177 -8.9385262 -29.804022) to (7.7360177 8.9385262 29.804022) with tilt (-0.038772822 0.074955734 -0.3320785) triclinic box = (-7.7360177 -8.9385262 -29.804022) to (7.7360177 8.9385262 29.804022) with tilt (-0.038772822 0.074955734 -0.33216172) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905388 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032121422 estimated relative force accuracy = 9.6732707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.13953512 -7.0806303 16959.663 17220.488 14155.253 387.64575 -892.24482 1131.5331 -163.28322 16737.886 16995.301 13970.148 382.57661 -880.57717 1116.7363 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804312 ave 804312 max 804312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804312 Ave neighs/atom = 531.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7379561 -8.9385262 -29.804022) to (7.7379561 8.9385262 29.804022) with tilt (-0.038772822 0.074955734 -0.33216172) triclinic box = (-7.7379561 -8.9407659 -29.804022) to (7.7379561 8.9407659 29.804022) with tilt (-0.038772822 0.074955734 -0.33216172) triclinic box = (-7.7379561 -8.9407659 -29.81149) to (7.7379561 8.9407659 29.81149) with tilt (-0.038772822 0.074955734 -0.33216172) triclinic box = (-7.7379561 -8.9407659 -29.81149) to (7.7379561 8.9407659 29.81149) with tilt (-0.038782538 0.074955734 -0.33216172) triclinic box = (-7.7379561 -8.9407659 -29.81149) to (7.7379561 8.9407659 29.81149) with tilt (-0.038782538 0.074974515 -0.33216172) triclinic box = (-7.7379561 -8.9407659 -29.81149) to (7.7379561 8.9407659 29.81149) with tilt (-0.038782538 0.074974515 -0.33224495) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052565 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032144348 estimated relative force accuracy = 9.6801749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.1240384 -7.0807074 15048.169 15267.556 12390.042 352.71089 -863.14182 1195.0632 -163.28499 14851.388 15067.906 12228.021 348.09859 -851.85474 1179.4357 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803724 ave 803724 max 803724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803724 Ave neighs/atom = 531.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7398944 -8.9407659 -29.81149) to (7.7398944 8.9407659 29.81149) with tilt (-0.038782538 0.074974515 -0.33224495) triclinic box = (-7.7398944 -8.9430056 -29.81149) to (7.7398944 8.9430056 29.81149) with tilt (-0.038782538 0.074974515 -0.33224495) triclinic box = (-7.7398944 -8.9430056 -29.818958) to (7.7398944 8.9430056 29.818958) with tilt (-0.038782538 0.074974515 -0.33224495) triclinic box = (-7.7398944 -8.9430056 -29.818958) to (7.7398944 8.9430056 29.818958) with tilt (-0.038792253 0.074974515 -0.33224495) triclinic box = (-7.7398944 -8.9430056 -29.818958) to (7.7398944 8.9430056 29.818958) with tilt (-0.038792253 0.074993296 -0.33224495) triclinic box = (-7.7398944 -8.9430056 -29.818958) to (7.7398944 8.9430056 29.818958) with tilt (-0.038792253 0.074993296 -0.33232818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051251 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032167287 estimated relative force accuracy = 9.687083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.10854015 -7.080775 13138.549 13316.62 10626.79 317.91388 -834.07367 1258.5188 -163.28655 12966.739 13142.482 10487.826 313.7566 -823.16671 1242.0615 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803004 ave 803004 max 803004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803004 Ave neighs/atom = 531.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418328 -8.9430056 -29.818958) to (7.7418328 8.9430056 29.818958) with tilt (-0.038792253 0.074993296 -0.33232818) triclinic box = (-7.7418328 -8.9452452 -29.818958) to (7.7418328 8.9452452 29.818958) with tilt (-0.038792253 0.074993296 -0.33232818) triclinic box = (-7.7418328 -8.9452452 -29.826426) to (7.7418328 8.9452452 29.826426) with tilt (-0.038792253 0.074993296 -0.33232818) triclinic box = (-7.7418328 -8.9452452 -29.826426) to (7.7418328 8.9452452 29.826426) with tilt (-0.038801968 0.074993296 -0.33232818) triclinic box = (-7.7418328 -8.9452452 -29.826426) to (7.7418328 8.9452452 29.826426) with tilt (-0.038801968 0.075012077 -0.33232818) triclinic box = (-7.7418328 -8.9452452 -29.826426) to (7.7418328 8.9452452 29.826426) with tilt (-0.038801968 0.075012077 -0.33241141) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049937 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032190239 estimated relative force accuracy = 9.6939947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.09303968 -7.0808328 11231.245 11367.782 8865.5501 283.18301 -804.93853 1321.8822 -163.28789 11084.377 11219.129 8749.6176 279.4799 -794.41256 1304.5963 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802428 ave 802428 max 802428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802428 Ave neighs/atom = 530.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7437712 -8.9452452 -29.826426) to (7.7437712 8.9452452 29.826426) with tilt (-0.038801968 0.075012077 -0.33241141) triclinic box = (-7.7437712 -8.9474849 -29.826426) to (7.7437712 8.9474849 29.826426) with tilt (-0.038801968 0.075012077 -0.33241141) triclinic box = (-7.7437712 -8.9474849 -29.833894) to (7.7437712 8.9474849 29.833894) with tilt (-0.038801968 0.075012077 -0.33241141) triclinic box = (-7.7437712 -8.9474849 -29.833894) to (7.7437712 8.9474849 29.833894) with tilt (-0.038811683 0.075012077 -0.33241141) triclinic box = (-7.7437712 -8.9474849 -29.833894) to (7.7437712 8.9474849 29.833894) with tilt (-0.038811683 0.075030858 -0.33241141) triclinic box = (-7.7437712 -8.9474849 -29.833894) to (7.7437712 8.9474849 29.833894) with tilt (-0.038811683 0.075030858 -0.33249464) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048623 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032213203 estimated relative force accuracy = 9.7009103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.077537948 -7.0808816 9325.9098 9421.0626 7106.1327 248.4907 -775.89946 1385.2374 -163.28901 9203.9574 9297.8658 7013.2077 245.24125 -765.75323 1367.1231 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801738 ave 801738 max 801738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801738 Ave neighs/atom = 530.25 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457095 -8.9474849 -29.833894) to (7.7457095 8.9474849 29.833894) with tilt (-0.038811683 0.075030858 -0.33249464) triclinic box = (-7.7457095 -8.9497246 -29.833894) to (7.7457095 8.9497246 29.833894) with tilt (-0.038811683 0.075030858 -0.33249464) triclinic box = (-7.7457095 -8.9497246 -29.841361) to (7.7457095 8.9497246 29.841361) with tilt (-0.038811683 0.075030858 -0.33249464) triclinic box = (-7.7457095 -8.9497246 -29.841361) to (7.7457095 8.9497246 29.841361) with tilt (-0.038821398 0.075030858 -0.33249464) triclinic box = (-7.7457095 -8.9497246 -29.841361) to (7.7457095 8.9497246 29.841361) with tilt (-0.038821398 0.07504964 -0.33249464) triclinic box = (-7.7457095 -8.9497246 -29.841361) to (7.7457095 8.9497246 29.841361) with tilt (-0.038821398 0.07504964 -0.33257786) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904731 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032236179 estimated relative force accuracy = 9.7078296e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.062036575 -7.0809198 7423.1334 7476.6289 5348.8573 213.85176 -747.03209 1448.544 -163.28989 7326.0631 7378.859 5278.9117 211.05528 -737.26335 1429.6017 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801174 ave 801174 max 801174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801174 Ave neighs/atom = 529.87698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476479 -8.9497246 -29.841361) to (7.7476479 8.9497246 29.841361) with tilt (-0.038821398 0.07504964 -0.33257786) triclinic box = (-7.7476479 -8.9519642 -29.841361) to (7.7476479 8.9519642 29.841361) with tilt (-0.038821398 0.07504964 -0.33257786) triclinic box = (-7.7476479 -8.9519642 -29.848829) to (7.7476479 8.9519642 29.848829) with tilt (-0.038821398 0.07504964 -0.33257786) triclinic box = (-7.7476479 -8.9519642 -29.848829) to (7.7476479 8.9519642 29.848829) with tilt (-0.038831113 0.07504964 -0.33257786) triclinic box = (-7.7476479 -8.9519642 -29.848829) to (7.7476479 8.9519642 29.848829) with tilt (-0.038831113 0.075068421 -0.33257786) triclinic box = (-7.7476479 -8.9519642 -29.848829) to (7.7476479 8.9519642 29.848829) with tilt (-0.038831113 0.075068421 -0.33266109) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045996 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032259168 estimated relative force accuracy = 9.7147528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.04653124 -7.0809487 5522.215 5534.0544 3593.5508 179.22139 -718.08419 1511.7393 -163.29056 5450.0024 5461.687 3546.5589 176.87776 -708.69399 1491.9707 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800718 ave 800718 max 800718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800718 Ave neighs/atom = 529.5754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7495863 -8.9519642 -29.848829) to (7.7495863 8.9519642 29.848829) with tilt (-0.038831113 0.075068421 -0.33266109) triclinic box = (-7.7495863 -8.9542039 -29.848829) to (7.7495863 8.9542039 29.848829) with tilt (-0.038831113 0.075068421 -0.33266109) triclinic box = (-7.7495863 -8.9542039 -29.856297) to (7.7495863 8.9542039 29.856297) with tilt (-0.038831113 0.075068421 -0.33266109) triclinic box = (-7.7495863 -8.9542039 -29.856297) to (7.7495863 8.9542039 29.856297) with tilt (-0.038840828 0.075068421 -0.33266109) triclinic box = (-7.7495863 -8.9542039 -29.856297) to (7.7495863 8.9542039 29.856297) with tilt (-0.038840828 0.075087202 -0.33266109) triclinic box = (-7.7495863 -8.9542039 -29.856297) to (7.7495863 8.9542039 29.856297) with tilt (-0.038840828 0.075087202 -0.33274432) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044683 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003228217 estimated relative force accuracy = 9.7216796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.03102505 -7.0809685 3623.4972 3593.7014 1840.0192 144.36197 -689.18738 1574.8196 -163.29101 3576.1137 3546.7075 1815.9578 142.47419 -680.17506 1554.2261 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800088 ave 800088 max 800088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800088 Ave neighs/atom = 529.15873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7515246 -8.9542039 -29.856297) to (7.7515246 8.9542039 29.856297) with tilt (-0.038840828 0.075087202 -0.33274432) triclinic box = (-7.7515246 -8.9564436 -29.856297) to (7.7515246 8.9564436 29.856297) with tilt (-0.038840828 0.075087202 -0.33274432) triclinic box = (-7.7515246 -8.9564436 -29.863765) to (7.7515246 8.9564436 29.863765) with tilt (-0.038840828 0.075087202 -0.33274432) triclinic box = (-7.7515246 -8.9564436 -29.863765) to (7.7515246 8.9564436 29.863765) with tilt (-0.038850543 0.075087202 -0.33274432) triclinic box = (-7.7515246 -8.9564436 -29.863765) to (7.7515246 8.9564436 29.863765) with tilt (-0.038850543 0.075105983 -0.33274432) triclinic box = (-7.7515246 -8.9564436 -29.863765) to (7.7515246 8.9564436 29.863765) with tilt (-0.038850543 0.075105983 -0.33282755) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904337 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032305184 estimated relative force accuracy = 9.7286103e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.015516765 -7.0809783 1726.7807 1655.2309 88.619024 109.77619 -660.40305 1637.7125 -163.29124 1704.2 1633.5859 87.460176 108.34067 -651.76714 1616.2965 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799686 ave 799686 max 799686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799686 Ave neighs/atom = 528.89286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753463 -8.9564436 -29.863765) to (7.753463 8.9564436 29.863765) with tilt (-0.038850543 0.075105983 -0.33282755) triclinic box = (-7.753463 -8.9586833 -29.863765) to (7.753463 8.9586833 29.863765) with tilt (-0.038850543 0.075105983 -0.33282755) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038850543 0.075105983 -0.33282755) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075105983 -0.33282755) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33282755) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042058 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032328211 estimated relative force accuracy = 9.7355447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.00042559472 -7.0809784 -167.98521 -281.10099 -1660.5508 75.200323 -631.6896 1700.6121 -163.29124 -165.78851 -277.42511 -1638.8363 74.216949 -623.42916 1678.3736 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799044 ave 799044 max 799044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799044 Ave neighs/atom = 528.46825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554014 -8.9586833 -29.871233) to (7.7554014 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7554014 -8.9609229 -29.871233) to (7.7554014 8.9609229 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7554014 -8.9609229 -29.878701) to (7.7554014 8.9609229 29.878701) with tilt (-0.038860258 0.075124764 -0.33291077) triclinic box = (-7.7554014 -8.9609229 -29.878701) to (7.7554014 8.9609229 29.878701) with tilt (-0.038869973 0.075124764 -0.33291077) triclinic box = (-7.7554014 -8.9609229 -29.878701) to (7.7554014 8.9609229 29.878701) with tilt (-0.038869973 0.075143546 -0.33291077) triclinic box = (-7.7554014 -8.9609229 -29.878701) to (7.7554014 8.9609229 29.878701) with tilt (-0.038869973 0.075143546 -0.332994) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040745 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003235125 estimated relative force accuracy = 9.742483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.015521901 -7.0809693 -2060.8635 -2215.2415 -3408.1797 40.709626 -602.80591 1763.5728 -163.29103 -2033.9141 -2186.2733 -3363.6119 40.177277 -594.92318 1740.511 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798438 ave 798438 max 798438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798438 Ave neighs/atom = 528.06746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573397 -8.9609229 -29.878701) to (7.7573397 8.9609229 29.878701) with tilt (-0.038869973 0.075143546 -0.332994) triclinic box = (-7.7573397 -8.9631626 -29.878701) to (7.7573397 8.9631626 29.878701) with tilt (-0.038869973 0.075143546 -0.332994) triclinic box = (-7.7573397 -8.9631626 -29.886168) to (7.7573397 8.9631626 29.886168) with tilt (-0.038869973 0.075143546 -0.332994) triclinic box = (-7.7573397 -8.9631626 -29.886168) to (7.7573397 8.9631626 29.886168) with tilt (-0.038879688 0.075143546 -0.332994) triclinic box = (-7.7573397 -8.9631626 -29.886168) to (7.7573397 8.9631626 29.886168) with tilt (-0.038879688 0.075162327 -0.332994) triclinic box = (-7.7573397 -8.9631626 -29.886168) to (7.7573397 8.9631626 29.886168) with tilt (-0.038879688 0.075162327 -0.33307723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039433 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032374302 estimated relative force accuracy = 9.749425e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.031035317 -7.0809508 -3951.6344 -4147.36 -5153.8337 6.2506031 -573.87113 1826.4391 -163.29061 -3899.96 -4093.1261 -5086.4384 6.1688657 -566.36677 1802.5553 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797748 ave 797748 max 797748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797748 Ave neighs/atom = 527.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7592781 -8.9631626 -29.886168) to (7.7592781 8.9631626 29.886168) with tilt (-0.038879688 0.075162327 -0.33307723) triclinic box = (-7.7592781 -8.9654023 -29.886168) to (7.7592781 8.9654023 29.886168) with tilt (-0.038879688 0.075162327 -0.33307723) triclinic box = (-7.7592781 -8.9654023 -29.893636) to (7.7592781 8.9654023 29.893636) with tilt (-0.038879688 0.075162327 -0.33307723) triclinic box = (-7.7592781 -8.9654023 -29.893636) to (7.7592781 8.9654023 29.893636) with tilt (-0.038889403 0.075162327 -0.33307723) triclinic box = (-7.7592781 -8.9654023 -29.893636) to (7.7592781 8.9654023 29.893636) with tilt (-0.038889403 0.075181108 -0.33307723) triclinic box = (-7.7592781 -8.9654023 -29.893636) to (7.7592781 8.9654023 29.893636) with tilt (-0.038889403 0.075181108 -0.33316046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038121 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032397367 estimated relative force accuracy = 9.7563707e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.046549873 -7.0809229 -5840.5154 -6077.6881 -6897.5753 -28.275777 -545.04522 1889.1882 -163.28996 -5764.1406 -5998.2118 -6807.3776 -27.906023 -537.91781 1864.4838 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797244 ave 797244 max 797244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797244 Ave neighs/atom = 527.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612165 -8.9654023 -29.893636) to (7.7612165 8.9654023 29.893636) with tilt (-0.038889403 0.075181108 -0.33316046) triclinic box = (-7.7612165 -8.9676419 -29.893636) to (7.7612165 8.9676419 29.893636) with tilt (-0.038889403 0.075181108 -0.33316046) triclinic box = (-7.7612165 -8.9676419 -29.901104) to (7.7612165 8.9676419 29.901104) with tilt (-0.038889403 0.075181108 -0.33316046) triclinic box = (-7.7612165 -8.9676419 -29.901104) to (7.7612165 8.9676419 29.901104) with tilt (-0.038899118 0.075181108 -0.33316046) triclinic box = (-7.7612165 -8.9676419 -29.901104) to (7.7612165 8.9676419 29.901104) with tilt (-0.038899118 0.075199889 -0.33316046) triclinic box = (-7.7612165 -8.9676419 -29.901104) to (7.7612165 8.9676419 29.901104) with tilt (-0.038899118 0.075199889 -0.33324368) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036809 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032420444 estimated relative force accuracy = 9.7633203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.062066415 -7.0808855 -7727.3043 -8005.806 -8639.4089 -62.753076 -516.20705 1951.871 -163.2891 -7626.2564 -7901.1162 -8526.4336 -61.932471 -509.45675 1926.347 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796716 ave 796716 max 796716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796716 Ave neighs/atom = 526.92857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7631548 -8.9676419 -29.901104) to (7.7631548 8.9676419 29.901104) with tilt (-0.038899118 0.075199889 -0.33324368) triclinic box = (-7.7631548 -8.9698816 -29.901104) to (7.7631548 8.9698816 29.901104) with tilt (-0.038899118 0.075199889 -0.33324368) triclinic box = (-7.7631548 -8.9698816 -29.908572) to (7.7631548 8.9698816 29.908572) with tilt (-0.038899118 0.075199889 -0.33324368) triclinic box = (-7.7631548 -8.9698816 -29.908572) to (7.7631548 8.9698816 29.908572) with tilt (-0.038908833 0.075199889 -0.33324368) triclinic box = (-7.7631548 -8.9698816 -29.908572) to (7.7631548 8.9698816 29.908572) with tilt (-0.038908833 0.07521867 -0.33324368) triclinic box = (-7.7631548 -8.9698816 -29.908572) to (7.7631548 8.9698816 29.908572) with tilt (-0.038908833 0.07521867 -0.33332691) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035497 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032443533 estimated relative force accuracy = 9.7702736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.077584213 -7.0808382 -9612.0084 -9931.6541 -10379.309 -97.065773 -487.46507 2014.4959 -163.28801 -9486.3147 -9801.7805 -10243.581 -95.79647 -481.09062 1988.1529 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796146 ave 796146 max 796146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796146 Ave neighs/atom = 526.55159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7650932 -8.9698816 -29.908572) to (7.7650932 8.9698816 29.908572) with tilt (-0.038908833 0.07521867 -0.33332691) triclinic box = (-7.7650932 -8.9721213 -29.908572) to (7.7650932 8.9721213 29.908572) with tilt (-0.038908833 0.07521867 -0.33332691) triclinic box = (-7.7650932 -8.9721213 -29.91604) to (7.7650932 8.9721213 29.91604) with tilt (-0.038908833 0.07521867 -0.33332691) triclinic box = (-7.7650932 -8.9721213 -29.91604) to (7.7650932 8.9721213 29.91604) with tilt (-0.038918548 0.07521867 -0.33332691) triclinic box = (-7.7650932 -8.9721213 -29.91604) to (7.7650932 8.9721213 29.91604) with tilt (-0.038918548 0.075237452 -0.33332691) triclinic box = (-7.7650932 -8.9721213 -29.91604) to (7.7650932 8.9721213 29.91604) with tilt (-0.038918548 0.075237452 -0.33341014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034185 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032466635 estimated relative force accuracy = 9.7772307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.093102836 -7.0807812 -11494.597 -11855.633 -12117.146 -131.36852 -458.66341 2077.0631 -163.2867 -11344.286 -11700.6 -11958.693 -129.65065 -452.66559 2049.9019 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795810 ave 795810 max 795810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795810 Ave neighs/atom = 526.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670316 -8.9721213 -29.91604) to (7.7670316 8.9721213 29.91604) with tilt (-0.038918548 0.075237452 -0.33341014) triclinic box = (-7.7670316 -8.974361 -29.91604) to (7.7670316 8.974361 29.91604) with tilt (-0.038918548 0.075237452 -0.33341014) triclinic box = (-7.7670316 -8.974361 -29.923507) to (7.7670316 8.974361 29.923507) with tilt (-0.038918548 0.075237452 -0.33341014) triclinic box = (-7.7670316 -8.974361 -29.923507) to (7.7670316 8.974361 29.923507) with tilt (-0.038928264 0.075237452 -0.33341014) triclinic box = (-7.7670316 -8.974361 -29.923507) to (7.7670316 8.974361 29.923507) with tilt (-0.038928264 0.075256233 -0.33341014) triclinic box = (-7.7670316 -8.974361 -29.923507) to (7.7670316 8.974361 29.923507) with tilt (-0.038928264 0.075256233 -0.33349337) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032874 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003248975 estimated relative force accuracy = 9.7841916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.10862401 -7.0807151 -13375.426 -13777.67 -13853.141 -165.78598 -430.00941 2139.5511 -163.28517 -13200.52 -13597.503 -13671.987 -163.61804 -424.38629 2111.5728 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795444 ave 795444 max 795444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795444 Ave neighs/atom = 526.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7689699 -8.974361 -29.923507) to (7.7689699 8.974361 29.923507) with tilt (-0.038928264 0.075256233 -0.33349337) triclinic box = (-7.7689699 -8.9766006 -29.923507) to (7.7689699 8.9766006 29.923507) with tilt (-0.038928264 0.075256233 -0.33349337) triclinic box = (-7.7689699 -8.9766006 -29.930975) to (7.7689699 8.9766006 29.930975) with tilt (-0.038928264 0.075256233 -0.33349337) triclinic box = (-7.7689699 -8.9766006 -29.930975) to (7.7689699 8.9766006 29.930975) with tilt (-0.038937979 0.075256233 -0.33349337) triclinic box = (-7.7689699 -8.9766006 -29.930975) to (7.7689699 8.9766006 29.930975) with tilt (-0.038937979 0.075275014 -0.33349337) triclinic box = (-7.7689699 -8.9766006 -29.930975) to (7.7689699 8.9766006 29.930975) with tilt (-0.038937979 0.075275014 -0.3335766) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031563 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032512877 estimated relative force accuracy = 9.7911563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.1241456 -7.0806395 -15254.113 -15697.565 -15587.267 -200.14012 -401.32996 2202.0554 -163.28343 -15054.639 -15492.293 -15383.437 -197.52294 -396.08188 2173.2598 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794928 ave 794928 max 794928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794928 Ave neighs/atom = 525.74603 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709083 -8.9766006 -29.930975) to (7.7709083 8.9766006 29.930975) with tilt (-0.038937979 0.075275014 -0.3335766) triclinic box = (-7.7709083 -8.9788403 -29.930975) to (7.7709083 8.9788403 29.930975) with tilt (-0.038937979 0.075275014 -0.3335766) triclinic box = (-7.7709083 -8.9788403 -29.938443) to (7.7709083 8.9788403 29.938443) with tilt (-0.038937979 0.075275014 -0.3335766) triclinic box = (-7.7709083 -8.9788403 -29.938443) to (7.7709083 8.9788403 29.938443) with tilt (-0.038947694 0.075275014 -0.3335766) triclinic box = (-7.7709083 -8.9788403 -29.938443) to (7.7709083 8.9788403 29.938443) with tilt (-0.038947694 0.075293795 -0.3335766) triclinic box = (-7.7709083 -8.9788403 -29.938443) to (7.7709083 8.9788403 29.938443) with tilt (-0.038947694 0.075293795 -0.33365982) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030252 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032536016 estimated relative force accuracy = 9.7981247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.13967049 -7.0805543 -17130.797 -17615.428 -17319.474 -234.40588 -372.63589 2264.407 -163.28146 -16906.782 -17385.076 -17092.992 -231.34062 -367.76303 2234.796 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794286 ave 794286 max 794286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794286 Ave neighs/atom = 525.32143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728466 -8.9788403 -29.938443) to (7.7728466 8.9788403 29.938443) with tilt (-0.038947694 0.075293795 -0.33365982) triclinic box = (-7.7728466 -8.98108 -29.938443) to (7.7728466 8.98108 29.938443) with tilt (-0.038947694 0.075293795 -0.33365982) triclinic box = (-7.7728466 -8.98108 -29.945911) to (7.7728466 8.98108 29.945911) with tilt (-0.038947694 0.075293795 -0.33365982) triclinic box = (-7.7728466 -8.98108 -29.945911) to (7.7728466 8.98108 29.945911) with tilt (-0.038957409 0.075293795 -0.33365982) triclinic box = (-7.7728466 -8.98108 -29.945911) to (7.7728466 8.98108 29.945911) with tilt (-0.038957409 0.075312576 -0.33365982) triclinic box = (-7.7728466 -8.98108 -29.945911) to (7.7728466 8.98108 29.945911) with tilt (-0.038957409 0.075312576 -0.33374305) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028941 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032559169 estimated relative force accuracy = 9.805097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.15519685 -7.0804592 -19005.453 -19531.315 -19049.575 -268.69252 -344.02291 2326.7782 -163.27927 -18756.924 -19275.909 -18800.469 -265.1789 -339.52422 2296.3516 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793560 ave 793560 max 793560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793560 Ave neighs/atom = 524.84127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.774785 -8.98108 -29.945911) to (7.774785 8.98108 29.945911) with tilt (-0.038957409 0.075312576 -0.33374305) triclinic box = (-7.774785 -8.9833196 -29.945911) to (7.774785 8.9833196 29.945911) with tilt (-0.038957409 0.075312576 -0.33374305) triclinic box = (-7.774785 -8.9833196 -29.953379) to (7.774785 8.9833196 29.953379) with tilt (-0.038957409 0.075312576 -0.33374305) triclinic box = (-7.774785 -8.9833196 -29.953379) to (7.774785 8.9833196 29.953379) with tilt (-0.038967124 0.075312576 -0.33374305) triclinic box = (-7.774785 -8.9833196 -29.953379) to (7.774785 8.9833196 29.953379) with tilt (-0.038967124 0.075331358 -0.33374305) triclinic box = (-7.774785 -8.9833196 -29.953379) to (7.774785 8.9833196 29.953379) with tilt (-0.038967124 0.075331358 -0.33382628) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027631 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032582334 estimated relative force accuracy = 9.812073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.17072251 -7.0803548 -20878.085 -21445.169 -20777.864 -302.94425 -315.41924 2389.0818 -163.27686 -20605.068 -21164.736 -20506.158 -298.98273 -311.29459 2357.8404 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792942 ave 792942 max 792942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792942 Ave neighs/atom = 524.43254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7767234 -8.9833196 -29.953379) to (7.7767234 8.9833196 29.953379) with tilt (-0.038967124 0.075331358 -0.33382628) triclinic box = (-7.7767234 -8.9855593 -29.953379) to (7.7767234 8.9855593 29.953379) with tilt (-0.038967124 0.075331358 -0.33382628) triclinic box = (-7.7767234 -8.9855593 -29.960846) to (7.7767234 8.9855593 29.960846) with tilt (-0.038967124 0.075331358 -0.33382628) triclinic box = (-7.7767234 -8.9855593 -29.960846) to (7.7767234 8.9855593 29.960846) with tilt (-0.038976839 0.075331358 -0.33382628) triclinic box = (-7.7767234 -8.9855593 -29.960846) to (7.7767234 8.9855593 29.960846) with tilt (-0.038976839 0.075350139 -0.33382628) triclinic box = (-7.7767234 -8.9855593 -29.960846) to (7.7767234 8.9855593 29.960846) with tilt (-0.038976839 0.075350139 -0.33390951) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026321 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032605511 estimated relative force accuracy = 9.8190527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.18625182 -7.0802409 -22748.749 -23357.11 -22504.305 -337.30299 -286.83096 2451.174 -163.27424 -22451.269 -23051.675 -22210.022 -332.89217 -283.08015 2419.1207 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792492 ave 792492 max 792492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792492 Ave neighs/atom = 524.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7786617 -8.9855593 -29.960846) to (7.7786617 8.9855593 29.960846) with tilt (-0.038976839 0.075350139 -0.33390951) triclinic box = (-7.7786617 -8.987799 -29.960846) to (7.7786617 8.987799 29.960846) with tilt (-0.038976839 0.075350139 -0.33390951) triclinic box = (-7.7786617 -8.987799 -29.968314) to (7.7786617 8.987799 29.968314) with tilt (-0.038976839 0.075350139 -0.33390951) triclinic box = (-7.7786617 -8.987799 -29.968314) to (7.7786617 8.987799 29.968314) with tilt (-0.038986554 0.075350139 -0.33390951) triclinic box = (-7.7786617 -8.987799 -29.968314) to (7.7786617 8.987799 29.968314) with tilt (-0.038986554 0.07536892 -0.33390951) triclinic box = (-7.7786617 -8.987799 -29.968314) to (7.7786617 8.987799 29.968314) with tilt (-0.038986554 0.07536892 -0.33399273) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025011 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032628701 estimated relative force accuracy = 9.8260363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.2017826 -7.0801175 -24617.409 -25267.092 -24228.816 -371.65234 -258.24753 2513.1645 -163.27139 -24295.494 -24936.681 -23911.982 -366.79234 -254.8705 2480.3005 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791814 ave 791814 max 791814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791814 Ave neighs/atom = 523.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806001 -8.987799 -29.968314) to (7.7806001 8.987799 29.968314) with tilt (-0.038986554 0.07536892 -0.33399273) triclinic box = (-7.7806001 -8.9900387 -29.968314) to (7.7806001 8.9900387 29.968314) with tilt (-0.038986554 0.07536892 -0.33399273) triclinic box = (-7.7806001 -8.9900387 -29.975782) to (7.7806001 8.9900387 29.975782) with tilt (-0.038986554 0.07536892 -0.33399273) triclinic box = (-7.7806001 -8.9900387 -29.975782) to (7.7806001 8.9900387 29.975782) with tilt (-0.038996269 0.07536892 -0.33399273) triclinic box = (-7.7806001 -8.9900387 -29.975782) to (7.7806001 8.9900387 29.975782) with tilt (-0.038996269 0.075387701 -0.33399273) triclinic box = (-7.7806001 -8.9900387 -29.975782) to (7.7806001 8.9900387 29.975782) with tilt (-0.038996269 0.075387701 -0.33407596) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023701 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032651903 estimated relative force accuracy = 9.8330237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.21731429 -7.0799849 -26484.138 -27174.948 -25951.501 -405.96723 -229.77187 2575.1305 -163.26833 -26137.812 -26819.588 -25612.14 -400.65851 -226.76721 2541.4562 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791346 ave 791346 max 791346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791346 Ave neighs/atom = 523.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825385 -8.9900387 -29.975782) to (7.7825385 8.9900387 29.975782) with tilt (-0.038996269 0.075387701 -0.33407596) triclinic box = (-7.7825385 -8.9922783 -29.975782) to (7.7825385 8.9922783 29.975782) with tilt (-0.038996269 0.075387701 -0.33407596) triclinic box = (-7.7825385 -8.9922783 -29.98325) to (7.7825385 8.9922783 29.98325) with tilt (-0.038996269 0.075387701 -0.33407596) triclinic box = (-7.7825385 -8.9922783 -29.98325) to (7.7825385 8.9922783 29.98325) with tilt (-0.039005984 0.075387701 -0.33407596) triclinic box = (-7.7825385 -8.9922783 -29.98325) to (7.7825385 8.9922783 29.98325) with tilt (-0.039005984 0.075406482 -0.33407596) triclinic box = (-7.7825385 -8.9922783 -29.98325) to (7.7825385 8.9922783 29.98325) with tilt (-0.039005984 0.075406482 -0.33415919) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022391 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032675118 estimated relative force accuracy = 9.8400148e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.23284796 -7.0798423 -28348.768 -29080.759 -27672.192 -440.2733 -201.28528 2637.0568 -163.26504 -27978.059 -28700.478 -27310.331 -434.51597 -198.65312 2602.5727 Loop time of 7.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790872 ave 790872 max 790872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790872 Ave neighs/atom = 523.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7844768 -8.9922783 -29.98325) to (7.7844768 8.9922783 29.98325) with tilt (-0.039005984 0.075406482 -0.33415919) triclinic box = (-7.7844768 -8.994518 -29.98325) to (7.7844768 8.994518 29.98325) with tilt (-0.039005984 0.075406482 -0.33415919) triclinic box = (-7.7844768 -8.994518 -29.990718) to (7.7844768 8.994518 29.990718) with tilt (-0.039005984 0.075406482 -0.33415919) triclinic box = (-7.7844768 -8.994518 -29.990718) to (7.7844768 8.994518 29.990718) with tilt (-0.039015699 0.075406482 -0.33415919) triclinic box = (-7.7844768 -8.994518 -29.990718) to (7.7844768 8.994518 29.990718) with tilt (-0.039015699 0.075425263 -0.33415919) triclinic box = (-7.7844768 -8.994518 -29.990718) to (7.7844768 8.994518 29.990718) with tilt (-0.039015699 0.075425263 -0.33424242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021082 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032698346 estimated relative force accuracy = 9.8470097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.24838379 -7.0796903 -30211.321 -30984.501 -29391.034 -474.48375 -172.84007 2698.9649 -163.26154 -29816.256 -30579.325 -29006.695 -468.27906 -170.57988 2663.6712 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14602 ave 14602 max 14602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790194 ave 790194 max 790194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790194 Ave neighs/atom = 522.61508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864152 -8.994518 -29.990718) to (7.7864152 8.994518 29.990718) with tilt (-0.039015699 0.075425263 -0.33424242) triclinic box = (-7.7864152 -8.9967577 -29.990718) to (7.7864152 8.9967577 29.990718) with tilt (-0.039015699 0.075425263 -0.33424242) triclinic box = (-7.7864152 -8.9967577 -29.998185) to (7.7864152 8.9967577 29.998185) with tilt (-0.039015699 0.075425263 -0.33424242) triclinic box = (-7.7864152 -8.9967577 -29.998185) to (7.7864152 8.9967577 29.998185) with tilt (-0.039025414 0.075425263 -0.33424242) triclinic box = (-7.7864152 -8.9967577 -29.998185) to (7.7864152 8.9967577 29.998185) with tilt (-0.039025414 0.075444045 -0.33424242) triclinic box = (-7.7864152 -8.9967577 -29.998185) to (7.7864152 8.9967577 29.998185) with tilt (-0.039025414 0.075444045 -0.33432564) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019773 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032721586 estimated relative force accuracy = 9.8540084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.26392033 -7.0795283 -32071.881 -32886.058 -31107.934 -508.66278 -144.42087 2760.7801 -163.2578 -31652.486 -32456.016 -30701.144 -502.01113 -142.53232 2724.6781 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789576 ave 789576 max 789576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789576 Ave neighs/atom = 522.20635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7883536 -8.9967577 -29.998185) to (7.7883536 8.9967577 29.998185) with tilt (-0.039025414 0.075444045 -0.33432564) triclinic box = (-7.7883536 -8.9989973 -29.998185) to (7.7883536 8.9989973 29.998185) with tilt (-0.039025414 0.075444045 -0.33432564) triclinic box = (-7.7883536 -8.9989973 -30.005653) to (7.7883536 8.9989973 30.005653) with tilt (-0.039025414 0.075444045 -0.33432564) triclinic box = (-7.7883536 -8.9989973 -30.005653) to (7.7883536 8.9989973 30.005653) with tilt (-0.039035129 0.075444045 -0.33432564) triclinic box = (-7.7883536 -8.9989973 -30.005653) to (7.7883536 8.9989973 30.005653) with tilt (-0.039035129 0.075462826 -0.33432564) triclinic box = (-7.7883536 -8.9989973 -30.005653) to (7.7883536 8.9989973 30.005653) with tilt (-0.039035129 0.075462826 -0.33440887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018464 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032744839 estimated relative force accuracy = 9.8610109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.27945871 -7.0793565 -33930.329 -34785.918 -32822.961 -542.85201 -116.01873 2822.5396 -163.25384 -33486.632 -34331.032 -32393.744 -535.75328 -114.50159 2785.63 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14552 ave 14552 max 14552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788982 ave 788982 max 788982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788982 Ave neighs/atom = 521.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7902919 -8.9989973 -30.005653) to (7.7902919 8.9989973 30.005653) with tilt (-0.039035129 0.075462826 -0.33440887) triclinic box = (-7.7902919 -9.001237 -30.005653) to (7.7902919 9.001237 30.005653) with tilt (-0.039035129 0.075462826 -0.33440887) triclinic box = (-7.7902919 -9.001237 -30.013121) to (7.7902919 9.001237 30.013121) with tilt (-0.039035129 0.075462826 -0.33440887) triclinic box = (-7.7902919 -9.001237 -30.013121) to (7.7902919 9.001237 30.013121) with tilt (-0.039044844 0.075462826 -0.33440887) triclinic box = (-7.7902919 -9.001237 -30.013121) to (7.7902919 9.001237 30.013121) with tilt (-0.039044844 0.075481607 -0.33440887) triclinic box = (-7.7902919 -9.001237 -30.013121) to (7.7902919 9.001237 30.013121) with tilt (-0.039044844 0.075481607 -0.3344921) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017155 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032768104 estimated relative force accuracy = 9.8680171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.29499849 -7.0791759 -35787.029 -36683.786 -34536.112 -577.04782 -87.638623 2884.1979 -163.24968 -35319.051 -36204.082 -34084.493 -569.50192 -86.492596 2846.482 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788346 ave 788346 max 788346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788346 Ave neighs/atom = 521.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7922303 -9.001237 -30.013121) to (7.7922303 9.001237 30.013121) with tilt (-0.039044844 0.075481607 -0.3344921) triclinic box = (-7.7922303 -9.0034767 -30.013121) to (7.7922303 9.0034767 30.013121) with tilt (-0.039044844 0.075481607 -0.3344921) triclinic box = (-7.7922303 -9.0034767 -30.020589) to (7.7922303 9.0034767 30.020589) with tilt (-0.039044844 0.075481607 -0.3344921) triclinic box = (-7.7922303 -9.0034767 -30.020589) to (7.7922303 9.0034767 30.020589) with tilt (-0.039054559 0.075481607 -0.3344921) triclinic box = (-7.7922303 -9.0034767 -30.020589) to (7.7922303 9.0034767 30.020589) with tilt (-0.039054559 0.075500388 -0.3344921) triclinic box = (-7.7922303 -9.0034767 -30.020589) to (7.7922303 9.0034767 30.020589) with tilt (-0.039054559 0.075500388 -0.33457533) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015846 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032791382 estimated relative force accuracy = 9.8750272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22159 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0.31054014 -7.0789852 -37641.607 -38579.411 -36247.221 -611.21785 -59.178037 2945.7655 -163.24528 -37149.377 -38074.918 -35773.226 -603.22511 -58.404181 2907.2445 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787536 ave 787536 max 787536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787536 Ave neighs/atom = 520.85714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 694.01662947733234432 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.753463 -9.0034767 -30.020589) to (7.753463 9.0034767 30.020589) with tilt (-0.039054559 0.075500388 -0.33457533) triclinic box = (-7.753463 -8.9586833 -30.020589) to (7.753463 8.9586833 30.020589) with tilt (-0.039054559 0.075500388 -0.33457533) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.039054559 0.075500388 -0.33457533) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075500388 -0.33457533) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33457533) triclinic box = (-7.753463 -8.9586833 -29.871233) to (7.753463 8.9586833 29.871233) with tilt (-0.038860258 0.075124764 -0.33291077) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042058 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032328211 estimated relative force accuracy = 9.7355447e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22159 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22159 0 -7.0809784 -167.98521 -281.10099 -1660.5508 75.200323 -631.6896 1700.6121 -163.29124 -165.78851 -277.42511 -1638.8363 74.216949 -623.42916 1678.3736 22173 0 -7.0809836 14.087066 20.98816 12.119567 -7.889189 -396.84215 811.47366 -163.29136 13.902853 20.713703 11.961083 -7.7860242 -391.65275 800.86224 Loop time of 0.946993 on 1 procs for 14 steps with 1512 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -163.291241809086 -163.291363370717 -163.29136338682 Force two-norm initial, final = 424.47558 63.486755 Force max component initial, final = 396.73136 58.139838 Final line search alpha, max atom move = 6.7159398e-09 3.9046365e-07 Iterations, force evaluations = 14 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49183 | 0.49183 | 0.49183 | 0.0 | 51.94 Bond | 0.031044 | 0.031044 | 0.031044 | 0.0 | 3.28 Kspace | 0.15605 | 0.15605 | 0.15605 | 0.0 | 16.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014044 | 0.0014044 | 0.0014044 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018613 | 0.00018613 | 0.00018613 | 0.0 | 0.02 Other | | 0.2665 | | | 28.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799044 ave 799044 max 799044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799044 Ave neighs/atom = 528.46825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042068 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332814 estimated relative force accuracy = 9.7369309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22173 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22173 0.018276058 -7.0809836 14.074356 19.762056 12.111734 -7.9671794 -396.85159 811.40566 -163.29136 13.89031 19.503632 11.953352 -7.8629947 -391.66207 800.79512 22290 0.00042502716 -7.0809862 -118.50809 -190.86139 -1412.4143 40.498399 -585.15289 1620.358 -163.29142 -116.95839 -188.36554 -1393.9445 39.968812 -577.501 1599.169 Loop time of 2.59917 on 1 procs for 117 steps with 1512 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 = -163.291363387082 -163.291422922862 -163.29142311409 Force two-norm initial, final = 9.4032489 0.23005456 Force max component initial, final = 0.42145591 0.0098013592 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 117 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8705 | 1.8705 | 1.8705 | 0.0 | 71.97 Bond | 0.10955 | 0.10955 | 0.10955 | 0.0 | 4.21 Kspace | 0.60992 | 0.60992 | 0.60992 | 0.0 | 23.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055522 | 0.0055522 | 0.0055522 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003621 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799218 ave 799218 max 799218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799218 Ave neighs/atom = 528.58333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-7.7147469 -8.9586742 -29.86212) to (7.7147469 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7147469 -8.9138809 -29.86212) to (7.7147469 8.9138809 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7147469 -8.9138809 -29.712809) to (7.7147469 8.9138809 29.712809) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7147469 -8.9138809 -29.712809) to (7.7147469 8.9138809 29.712809) with tilt (-0.038544342 0.069572169 -0.31507693) triclinic box = (-7.7147469 -8.9138809 -29.712809) to (7.7147469 8.9138809 29.712809) with tilt (-0.038544342 0.069224308 -0.31507693) triclinic box = (-7.7147469 -8.9138809 -29.712809) to (7.7147469 8.9138809 29.712809) with tilt (-0.038544342 0.069224308 -0.31350155) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29068362 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003187459 estimated relative force accuracy = 9.598938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.30990725 -7.0791461 38189.824 38950.298 33966.47 736.14567 -1165.3988 345.72868 -163.24899 37690.426 38440.956 33522.299 726.51929 -1150.1592 341.20767 Loop time of 7.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810888 ave 810888 max 810888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810888 Ave neighs/atom = 536.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7166852 -8.9138809 -29.712809) to (7.7166852 8.9138809 29.712809) with tilt (-0.038544342 0.069224308 -0.31350155) triclinic box = (-7.7166852 -8.9161205 -29.712809) to (7.7166852 8.9161205 29.712809) with tilt (-0.038544342 0.069224308 -0.31350155) triclinic box = (-7.7166852 -8.9161205 -29.720275) to (7.7166852 8.9161205 29.720275) with tilt (-0.038544342 0.069224308 -0.31350155) triclinic box = (-7.7166852 -8.9161205 -29.720275) to (7.7166852 8.9161205 29.720275) with tilt (-0.038554027 0.069224308 -0.31350155) triclinic box = (-7.7166852 -8.9161205 -29.720275) to (7.7166852 8.9161205 29.720275) with tilt (-0.038554027 0.069241701 -0.31350155) triclinic box = (-7.7166852 -8.9161205 -29.720275) to (7.7166852 8.9161205 29.720275) with tilt (-0.038554027 0.069241701 -0.31358032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067046 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031897382 estimated relative force accuracy = 9.6058018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.29442791 -7.0793294 36254.223 36973.093 32178.54 701.19662 -1136.0591 410.18693 -163.25322 35780.136 36489.606 31757.75 692.02726 -1121.2031 404.82302 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810186 ave 810186 max 810186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810186 Ave neighs/atom = 535.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7186236 -8.9161205 -29.720275) to (7.7186236 8.9161205 29.720275) with tilt (-0.038554027 0.069241701 -0.31358032) triclinic box = (-7.7186236 -8.9183602 -29.720275) to (7.7186236 8.9183602 29.720275) with tilt (-0.038554027 0.069241701 -0.31358032) triclinic box = (-7.7186236 -8.9183602 -29.72774) to (7.7186236 8.9183602 29.72774) with tilt (-0.038554027 0.069241701 -0.31358032) triclinic box = (-7.7186236 -8.9183602 -29.72774) to (7.7186236 8.9183602 29.72774) with tilt (-0.038563711 0.069241701 -0.31358032) triclinic box = (-7.7186236 -8.9183602 -29.72774) to (7.7186236 8.9183602 29.72774) with tilt (-0.038563711 0.069259094 -0.31358032) triclinic box = (-7.7186236 -8.9183602 -29.72774) to (7.7186236 8.9183602 29.72774) with tilt (-0.038563711 0.069259094 -0.31365909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065729 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031920186 estimated relative force accuracy = 9.6126693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.27894719 -7.079503 34320.869 34998.002 30392.693 666.25166 -1106.798 474.51142 -163.25722 33872.064 34540.342 29995.256 657.53926 -1092.3247 468.30636 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809694 ave 809694 max 809694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809694 Ave neighs/atom = 535.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720562 -8.9183602 -29.72774) to (7.720562 8.9183602 29.72774) with tilt (-0.038563711 0.069259094 -0.31365909) triclinic box = (-7.720562 -8.9205999 -29.72774) to (7.720562 8.9205999 29.72774) with tilt (-0.038563711 0.069259094 -0.31365909) triclinic box = (-7.720562 -8.9205999 -29.735206) to (7.720562 8.9205999 29.735206) with tilt (-0.038563711 0.069259094 -0.31365909) triclinic box = (-7.720562 -8.9205999 -29.735206) to (7.720562 8.9205999 29.735206) with tilt (-0.038573396 0.069259094 -0.31365909) triclinic box = (-7.720562 -8.9205999 -29.735206) to (7.720562 8.9205999 29.735206) with tilt (-0.038573396 0.069276488 -0.31365909) triclinic box = (-7.720562 -8.9205999 -29.735206) to (7.720562 8.9205999 29.735206) with tilt (-0.038573396 0.069276488 -0.31373786) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064413 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031943004 estimated relative force accuracy = 9.6195407e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.26346493 -7.079667 32389.583 33025.086 28608.79 631.28616 -1077.6112 538.7729 -163.261 31966.033 32593.226 28234.68 623.031 -1063.5195 531.72751 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809184 ave 809184 max 809184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809184 Ave neighs/atom = 535.1746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7225004 -8.9205999 -29.735206) to (7.7225004 8.9205999 29.735206) with tilt (-0.038573396 0.069276488 -0.31373786) triclinic box = (-7.7225004 -8.9228396 -29.735206) to (7.7225004 8.9228396 29.735206) with tilt (-0.038573396 0.069276488 -0.31373786) triclinic box = (-7.7225004 -8.9228396 -29.742671) to (7.7225004 8.9228396 29.742671) with tilt (-0.038573396 0.069276488 -0.31373786) triclinic box = (-7.7225004 -8.9228396 -29.742671) to (7.7225004 8.9228396 29.742671) with tilt (-0.03858308 0.069276488 -0.31373786) triclinic box = (-7.7225004 -8.9228396 -29.742671) to (7.7225004 8.9228396 29.742671) with tilt (-0.03858308 0.069293881 -0.31373786) triclinic box = (-7.7225004 -8.9228396 -29.742671) to (7.7225004 8.9228396 29.742671) with tilt (-0.03858308 0.069293881 -0.31381663) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063097 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031965833 estimated relative force accuracy = 9.6264158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.24798034 -7.0798215 30460.377 31054.22 26826.806 596.38675 -1048.394 603.03686 -163.26456 30062.055 30648.133 26475.999 588.58796 -1034.6844 595.15111 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808560 ave 808560 max 808560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808560 Ave neighs/atom = 534.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7244387 -8.9228396 -29.742671) to (7.7244387 8.9228396 29.742671) with tilt (-0.03858308 0.069293881 -0.31381663) triclinic box = (-7.7244387 -8.9250792 -29.742671) to (7.7244387 8.9250792 29.742671) with tilt (-0.03858308 0.069293881 -0.31381663) triclinic box = (-7.7244387 -8.9250792 -29.750137) to (7.7244387 8.9250792 29.750137) with tilt (-0.03858308 0.069293881 -0.31381663) triclinic box = (-7.7244387 -8.9250792 -29.750137) to (7.7244387 8.9250792 29.750137) with tilt (-0.038592765 0.069293881 -0.31381663) triclinic box = (-7.7244387 -8.9250792 -29.750137) to (7.7244387 8.9250792 29.750137) with tilt (-0.038592765 0.069311274 -0.31381663) triclinic box = (-7.7244387 -8.9250792 -29.750137) to (7.7244387 8.9250792 29.750137) with tilt (-0.038592765 0.069311274 -0.31389539) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061781 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031988676 estimated relative force accuracy = 9.6332947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.23249394 -7.079966 28533.503 29085.621 25047 561.47472 -1019.2091 667.17959 -163.26789 28160.378 28705.276 24719.467 554.13246 -1005.8811 658.45506 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808104 ave 808104 max 808104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808104 Ave neighs/atom = 534.46032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7263771 -8.9250792 -29.750137) to (7.7263771 8.9250792 29.750137) with tilt (-0.038592765 0.069311274 -0.31389539) triclinic box = (-7.7263771 -8.9273189 -29.750137) to (7.7263771 8.9273189 29.750137) with tilt (-0.038592765 0.069311274 -0.31389539) triclinic box = (-7.7263771 -8.9273189 -29.757602) to (7.7263771 8.9273189 29.757602) with tilt (-0.038592765 0.069311274 -0.31389539) triclinic box = (-7.7263771 -8.9273189 -29.757602) to (7.7263771 8.9273189 29.757602) with tilt (-0.038602449 0.069311274 -0.31389539) triclinic box = (-7.7263771 -8.9273189 -29.757602) to (7.7263771 8.9273189 29.757602) with tilt (-0.038602449 0.069328667 -0.31389539) triclinic box = (-7.7263771 -8.9273189 -29.757602) to (7.7263771 8.9273189 29.757602) with tilt (-0.038602449 0.069328667 -0.31397416) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060465 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032011531 estimated relative force accuracy = 9.6401773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.2170071 -7.080101 26608.735 27119.142 23269.285 526.5741 -990.13902 731.18921 -163.27101 26260.78 26764.512 22964.999 519.68823 -977.19124 721.62765 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807468 ave 807468 max 807468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807468 Ave neighs/atom = 534.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7283155 -8.9273189 -29.757602) to (7.7283155 8.9273189 29.757602) with tilt (-0.038602449 0.069328667 -0.31397416) triclinic box = (-7.7283155 -8.9295586 -29.757602) to (7.7283155 8.9295586 29.757602) with tilt (-0.038602449 0.069328667 -0.31397416) triclinic box = (-7.7283155 -8.9295586 -29.765068) to (7.7283155 8.9295586 29.765068) with tilt (-0.038602449 0.069328667 -0.31397416) triclinic box = (-7.7283155 -8.9295586 -29.765068) to (7.7283155 8.9295586 29.765068) with tilt (-0.038612134 0.069328667 -0.31397416) triclinic box = (-7.7283155 -8.9295586 -29.765068) to (7.7283155 8.9295586 29.765068) with tilt (-0.038612134 0.06934606 -0.31397416) triclinic box = (-7.7283155 -8.9295586 -29.765068) to (7.7283155 8.9295586 29.765068) with tilt (-0.038612134 0.06934606 -0.31405293) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905915 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032034398 estimated relative force accuracy = 9.6470638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.20151484 -7.0802264 24686.048 25154.682 21493.494 491.73206 -961.03173 795.12798 -163.2739 24363.235 24825.741 21212.43 485.30181 -948.46458 784.7303 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806850 ave 806850 max 806850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806850 Ave neighs/atom = 533.63095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7302539 -8.9295586 -29.765068) to (7.7302539 8.9295586 29.765068) with tilt (-0.038612134 0.06934606 -0.31405293) triclinic box = (-7.7302539 -8.9317982 -29.765068) to (7.7302539 8.9317982 29.765068) with tilt (-0.038612134 0.06934606 -0.31405293) triclinic box = (-7.7302539 -8.9317982 -29.772533) to (7.7302539 8.9317982 29.772533) with tilt (-0.038612134 0.06934606 -0.31405293) triclinic box = (-7.7302539 -8.9317982 -29.772533) to (7.7302539 8.9317982 29.772533) with tilt (-0.038621818 0.06934606 -0.31405293) triclinic box = (-7.7302539 -8.9317982 -29.772533) to (7.7302539 8.9317982 29.772533) with tilt (-0.038621818 0.069363453 -0.31405293) triclinic box = (-7.7302539 -8.9317982 -29.772533) to (7.7302539 8.9317982 29.772533) with tilt (-0.038621818 0.069363453 -0.3141317) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057835 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032057278 estimated relative force accuracy = 9.653954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.18602342 -7.0803422 22765.502 23192.474 19719.678 456.89341 -931.99213 858.98784 -163.27657 22467.804 22889.192 19461.809 450.91873 -919.80472 847.75508 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806208 ave 806208 max 806208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806208 Ave neighs/atom = 533.20635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7321923 -8.9317982 -29.772533) to (7.7321923 8.9317982 29.772533) with tilt (-0.038621818 0.069363453 -0.3141317) triclinic box = (-7.7321923 -8.9340379 -29.772533) to (7.7321923 8.9340379 29.772533) with tilt (-0.038621818 0.069363453 -0.3141317) triclinic box = (-7.7321923 -8.9340379 -29.779999) to (7.7321923 8.9340379 29.779999) with tilt (-0.038621818 0.069363453 -0.3141317) triclinic box = (-7.7321923 -8.9340379 -29.779999) to (7.7321923 8.9340379 29.779999) with tilt (-0.038631503 0.069363453 -0.3141317) triclinic box = (-7.7321923 -8.9340379 -29.779999) to (7.7321923 8.9340379 29.779999) with tilt (-0.038631503 0.069380846 -0.3141317) triclinic box = (-7.7321923 -8.9340379 -29.779999) to (7.7321923 8.9340379 29.779999) with tilt (-0.038631503 0.069380846 -0.31421047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056519 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003208017 estimated relative force accuracy = 9.660848e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.17053155 -7.0804484 20847.054 21232.326 17948.074 422.06942 -902.96811 922.76742 -163.27902 20574.443 20954.676 17713.371 416.55013 -891.16024 910.70064 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805548 ave 805548 max 805548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805548 Ave neighs/atom = 532.76984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7341306 -8.9340379 -29.779999) to (7.7341306 8.9340379 29.779999) with tilt (-0.038631503 0.069380846 -0.31421047) triclinic box = (-7.7341306 -8.9362776 -29.779999) to (7.7341306 8.9362776 29.779999) with tilt (-0.038631503 0.069380846 -0.31421047) triclinic box = (-7.7341306 -8.9362776 -29.787464) to (7.7341306 8.9362776 29.787464) with tilt (-0.038631503 0.069380846 -0.31421047) triclinic box = (-7.7341306 -8.9362776 -29.787464) to (7.7341306 8.9362776 29.787464) with tilt (-0.038641187 0.069380846 -0.31421047) triclinic box = (-7.7341306 -8.9362776 -29.787464) to (7.7341306 8.9362776 29.787464) with tilt (-0.038641187 0.069398239 -0.31421047) triclinic box = (-7.7341306 -8.9362776 -29.787464) to (7.7341306 8.9362776 29.787464) with tilt (-0.038641187 0.069398239 -0.31428924) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055205 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032103075 estimated relative force accuracy = 9.6677457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.1550393 -7.0805452 18930.619 19274.264 16178.161 387.27278 -873.95964 986.52696 -163.28125 18683.068 19022.22 15966.603 382.20852 -862.5311 973.62641 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805128 ave 805128 max 805128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805128 Ave neighs/atom = 532.49206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.736069 -8.9362776 -29.787464) to (7.736069 8.9362776 29.787464) with tilt (-0.038641187 0.069398239 -0.31428924) triclinic box = (-7.736069 -8.9385172 -29.787464) to (7.736069 8.9385172 29.787464) with tilt (-0.038641187 0.069398239 -0.31428924) triclinic box = (-7.736069 -8.9385172 -29.79493) to (7.736069 8.9385172 29.79493) with tilt (-0.038641187 0.069398239 -0.31428924) triclinic box = (-7.736069 -8.9385172 -29.79493) to (7.736069 8.9385172 29.79493) with tilt (-0.038650872 0.069398239 -0.31428924) triclinic box = (-7.736069 -8.9385172 -29.79493) to (7.736069 8.9385172 29.79493) with tilt (-0.038650872 0.069415632 -0.31428924) triclinic box = (-7.736069 -8.9385172 -29.79493) to (7.736069 8.9385172 29.79493) with tilt (-0.038650872 0.069415632 -0.31436801) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905389 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032125993 estimated relative force accuracy = 9.6746472e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.13954267 -7.0806321 17016.248 17318.585 14410.298 352.30298 -844.92112 1050.119 -163.28326 16793.732 17092.115 14221.859 347.696 -833.87231 1036.3868 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804600 ave 804600 max 804600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804600 Ave neighs/atom = 532.14286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7380074 -8.9385172 -29.79493) to (7.7380074 8.9385172 29.79493) with tilt (-0.038650872 0.069415632 -0.31436801) triclinic box = (-7.7380074 -8.9407569 -29.79493) to (7.7380074 8.9407569 29.79493) with tilt (-0.038650872 0.069415632 -0.31436801) triclinic box = (-7.7380074 -8.9407569 -29.802395) to (7.7380074 8.9407569 29.802395) with tilt (-0.038650872 0.069415632 -0.31436801) triclinic box = (-7.7380074 -8.9407569 -29.802395) to (7.7380074 8.9407569 29.802395) with tilt (-0.038660556 0.069415632 -0.31436801) triclinic box = (-7.7380074 -8.9407569 -29.802395) to (7.7380074 8.9407569 29.802395) with tilt (-0.038660556 0.069433025 -0.31436801) triclinic box = (-7.7380074 -8.9407569 -29.802395) to (7.7380074 8.9407569 29.802395) with tilt (-0.038660556 0.069433025 -0.31444678) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052576 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032148923 estimated relative force accuracy = 9.6815525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.1240452 -7.0807096 15104.016 15364.805 12644.616 317.44547 -816.01678 1113.7313 -163.28504 14906.505 15163.883 12479.266 313.29432 -805.34595 1099.1673 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803970 ave 803970 max 803970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803970 Ave neighs/atom = 531.72619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7399458 -8.9407569 -29.802395) to (7.7399458 8.9407569 29.802395) with tilt (-0.038660556 0.069433025 -0.31444678) triclinic box = (-7.7399458 -8.9429966 -29.802395) to (7.7399458 8.9429966 29.802395) with tilt (-0.038660556 0.069433025 -0.31444678) triclinic box = (-7.7399458 -8.9429966 -29.809861) to (7.7399458 8.9429966 29.809861) with tilt (-0.038660556 0.069433025 -0.31444678) triclinic box = (-7.7399458 -8.9429966 -29.809861) to (7.7399458 8.9429966 29.809861) with tilt (-0.038670241 0.069433025 -0.31444678) triclinic box = (-7.7399458 -8.9429966 -29.809861) to (7.7399458 8.9429966 29.809861) with tilt (-0.038670241 0.069450418 -0.31444678) triclinic box = (-7.7399458 -8.9429966 -29.809861) to (7.7399458 8.9429966 29.809861) with tilt (-0.038670241 0.069450418 -0.31452555) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051261 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032171865 estimated relative force accuracy = 9.6884616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.10854649 -7.0807779 13193.627 13412.97 10880.648 282.71294 -787.01059 1177.2997 -163.28662 13021.098 13237.573 10738.364 279.01598 -776.71906 1161.9045 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 349.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803262 ave 803262 max 803262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803262 Ave neighs/atom = 531.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7418842 -8.9429966 -29.809861) to (7.7418842 8.9429966 29.809861) with tilt (-0.038670241 0.069450418 -0.31452555) triclinic box = (-7.7418842 -8.9452362 -29.809861) to (7.7418842 8.9452362 29.809861) with tilt (-0.038670241 0.069450418 -0.31452555) triclinic box = (-7.7418842 -8.9452362 -29.817326) to (7.7418842 8.9452362 29.817326) with tilt (-0.038670241 0.069450418 -0.31452555) triclinic box = (-7.7418842 -8.9452362 -29.817326) to (7.7418842 8.9452362 29.817326) with tilt (-0.038679925 0.069450418 -0.31452555) triclinic box = (-7.7418842 -8.9452362 -29.817326) to (7.7418842 8.9452362 29.817326) with tilt (-0.038679925 0.069467811 -0.31452555) triclinic box = (-7.7418842 -8.9452362 -29.817326) to (7.7418842 8.9452362 29.817326) with tilt (-0.038679925 0.069467811 -0.31460432) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003219482 estimated relative force accuracy = 9.6953745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.093045188 -7.0808364 11285.391 11463.25 9118.6133 248.08758 -758.01788 1240.8173 -163.28797 11137.815 11313.348 8999.3716 244.8434 -748.10548 1224.5915 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802614 ave 802614 max 802614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802614 Ave neighs/atom = 530.82937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7438225 -8.9452362 -29.817326) to (7.7438225 8.9452362 29.817326) with tilt (-0.038679925 0.069467811 -0.31460432) triclinic box = (-7.7438225 -8.9474759 -29.817326) to (7.7438225 8.9474759 29.817326) with tilt (-0.038679925 0.069467811 -0.31460432) triclinic box = (-7.7438225 -8.9474759 -29.824792) to (7.7438225 8.9474759 29.824792) with tilt (-0.038679925 0.069467811 -0.31460432) triclinic box = (-7.7438225 -8.9474759 -29.824792) to (7.7438225 8.9474759 29.824792) with tilt (-0.03868961 0.069467811 -0.31460432) triclinic box = (-7.7438225 -8.9474759 -29.824792) to (7.7438225 8.9474759 29.824792) with tilt (-0.03868961 0.069485204 -0.31460432) triclinic box = (-7.7438225 -8.9474759 -29.824792) to (7.7438225 8.9474759 29.824792) with tilt (-0.03868961 0.069485204 -0.31468309) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048634 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032217788 estimated relative force accuracy = 9.7022911e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.077542443 -7.0808857 9379.3591 9515.6918 7358.5006 213.45191 -729.00088 1304.2733 -163.2891 9256.7077 9391.2577 7262.2754 210.66066 -719.46793 1287.2177 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802062 ave 802062 max 802062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802062 Ave neighs/atom = 530.46429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457609 -8.9474759 -29.824792) to (7.7457609 8.9474759 29.824792) with tilt (-0.03868961 0.069485204 -0.31468309) triclinic box = (-7.7457609 -8.9497156 -29.824792) to (7.7457609 8.9497156 29.824792) with tilt (-0.03868961 0.069485204 -0.31468309) triclinic box = (-7.7457609 -8.9497156 -29.832257) to (7.7457609 8.9497156 29.832257) with tilt (-0.03868961 0.069485204 -0.31468309) triclinic box = (-7.7457609 -8.9497156 -29.832257) to (7.7457609 8.9497156 29.832257) with tilt (-0.038699294 0.069485204 -0.31468309) triclinic box = (-7.7457609 -8.9497156 -29.832257) to (7.7457609 8.9497156 29.832257) with tilt (-0.038699294 0.069502597 -0.31468309) triclinic box = (-7.7457609 -8.9497156 -29.832257) to (7.7457609 8.9497156 29.832257) with tilt (-0.038699294 0.069502597 -0.31476186) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904732 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032240768 estimated relative force accuracy = 9.7092115e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.062040617 -7.0809249 7475.6652 7570.3438 5600.373 178.82644 -700.12169 1367.7388 -163.29001 7377.9079 7471.3484 5527.1384 176.48797 -690.96639 1349.8532 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801444 ave 801444 max 801444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801444 Ave neighs/atom = 530.05556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7476993 -8.9497156 -29.832257) to (7.7476993 8.9497156 29.832257) with tilt (-0.038699294 0.069502597 -0.31476186) triclinic box = (-7.7476993 -8.9519552 -29.832257) to (7.7476993 8.9519552 29.832257) with tilt (-0.038699294 0.069502597 -0.31476186) triclinic box = (-7.7476993 -8.9519552 -29.839723) to (7.7476993 8.9519552 29.839723) with tilt (-0.038699294 0.069502597 -0.31476186) triclinic box = (-7.7476993 -8.9519552 -29.839723) to (7.7476993 8.9519552 29.839723) with tilt (-0.038708979 0.069502597 -0.31476186) triclinic box = (-7.7476993 -8.9519552 -29.839723) to (7.7476993 8.9519552 29.839723) with tilt (-0.038708979 0.06951999 -0.31476186) triclinic box = (-7.7476993 -8.9519552 -29.839723) to (7.7476993 8.9519552 29.839723) with tilt (-0.038708979 0.06951999 -0.31484063) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046007 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032263761 estimated relative force accuracy = 9.7161357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.046534594 -7.0809543 5574.0841 5626.9153 3844.2745 144.29024 -671.38439 1431.0333 -163.29069 5501.1933 5553.3336 3794.004 142.40339 -662.60487 1412.32 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801000 ave 801000 max 801000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801000 Ave neighs/atom = 529.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7496377 -8.9519552 -29.839723) to (7.7496377 8.9519552 29.839723) with tilt (-0.038708979 0.06951999 -0.31484063) triclinic box = (-7.7496377 -8.9541949 -29.839723) to (7.7496377 8.9541949 29.839723) with tilt (-0.038708979 0.06951999 -0.31484063) triclinic box = (-7.7496377 -8.9541949 -29.847189) to (7.7496377 8.9541949 29.847189) with tilt (-0.038708979 0.06951999 -0.31484063) triclinic box = (-7.7496377 -8.9541949 -29.847189) to (7.7496377 8.9541949 29.847189) with tilt (-0.038718663 0.06951999 -0.31484063) triclinic box = (-7.7496377 -8.9541949 -29.847189) to (7.7496377 8.9541949 29.847189) with tilt (-0.038718663 0.069537383 -0.31484063) triclinic box = (-7.7496377 -8.9541949 -29.847189) to (7.7496377 8.9541949 29.847189) with tilt (-0.038718663 0.069537383 -0.31491939) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044693 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032286766 estimated relative force accuracy = 9.7230637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.031027299 -7.0809745 3674.6254 3685.7449 2090.0668 109.53912 -642.57129 1494.2266 -163.29115 3626.5733 3637.5474 2062.7355 108.1067 -634.16856 1474.687 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800418 ave 800418 max 800418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800418 Ave neighs/atom = 529.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.751576 -8.9541949 -29.847189) to (7.751576 8.9541949 29.847189) with tilt (-0.038718663 0.069537383 -0.31491939) triclinic box = (-7.751576 -8.9564346 -29.847189) to (7.751576 8.9564346 29.847189) with tilt (-0.038718663 0.069537383 -0.31491939) triclinic box = (-7.751576 -8.9564346 -29.854654) to (7.751576 8.9564346 29.854654) with tilt (-0.038718663 0.069537383 -0.31491939) triclinic box = (-7.751576 -8.9564346 -29.854654) to (7.751576 8.9564346 29.854654) with tilt (-0.038728348 0.069537383 -0.31491939) triclinic box = (-7.751576 -8.9564346 -29.854654) to (7.751576 8.9564346 29.854654) with tilt (-0.038728348 0.069554776 -0.31491939) triclinic box = (-7.751576 -8.9564346 -29.854654) to (7.751576 8.9564346 29.854654) with tilt (-0.038728348 0.069554776 -0.31499816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904338 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032309784 estimated relative force accuracy = 9.7299954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.015518348 -7.0809854 1777.1079 1746.2994 337.72981 74.986343 -613.81068 1557.313 -163.2914 1753.8691 1723.4635 333.31341 74.005767 -605.78405 1536.9485 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799782 ave 799782 max 799782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799782 Ave neighs/atom = 528.95635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7535144 -8.9564346 -29.854654) to (7.7535144 8.9564346 29.854654) with tilt (-0.038728348 0.069554776 -0.31499816) triclinic box = (-7.7535144 -8.9586742 -29.854654) to (7.7535144 8.9586742 29.854654) with tilt (-0.038728348 0.069554776 -0.31499816) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038728348 0.069554776 -0.31499816) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.069554776 -0.31499816) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31499816) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042068 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332814 estimated relative force accuracy = 9.7369309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.00042502716 -7.0809862 -118.50809 -190.86139 -1412.4143 40.498399 -585.15289 1620.358 -163.29142 -116.95839 -188.36554 -1393.9445 39.968812 -577.501 1599.169 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799200 ave 799200 max 799200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799200 Ave neighs/atom = 528.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554528 -8.9586742 -29.86212) to (7.7554528 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7554528 -8.9609139 -29.86212) to (7.7554528 8.9609139 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7554528 -8.9609139 -29.869585) to (7.7554528 8.9609139 29.869585) with tilt (-0.038738032 0.069572169 -0.31507693) triclinic box = (-7.7554528 -8.9609139 -29.869585) to (7.7554528 8.9609139 29.869585) with tilt (-0.038747717 0.069572169 -0.31507693) triclinic box = (-7.7554528 -8.9609139 -29.869585) to (7.7554528 8.9609139 29.869585) with tilt (-0.038747717 0.069589562 -0.31507693) triclinic box = (-7.7554528 -8.9609139 -29.869585) to (7.7554528 8.9609139 29.869585) with tilt (-0.038747717 0.069589562 -0.3151557) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040755 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032355857 estimated relative force accuracy = 9.7438702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.015522154 -7.0809777 -2012.0491 -2125.9497 -3160.49 6.0209784 -556.41143 1683.3925 -163.29123 -1985.738 -2098.1492 -3119.1611 5.9422436 -549.13538 1661.3792 Loop time of 5.21e-07 on 1 procs for 0 steps with 1512 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798648 ave 798648 max 798648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798648 Ave neighs/atom = 528.20635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7573912 -8.9609139 -29.869585) to (7.7573912 8.9609139 29.869585) with tilt (-0.038747717 0.069589562 -0.3151557) triclinic box = (-7.7573912 -8.9631536 -29.869585) to (7.7573912 8.9631536 29.869585) with tilt (-0.038747717 0.069589562 -0.3151557) triclinic box = (-7.7573912 -8.9631536 -29.877051) to (7.7573912 8.9631536 29.877051) with tilt (-0.038747717 0.069589562 -0.3151557) triclinic box = (-7.7573912 -8.9631536 -29.877051) to (7.7573912 8.9631536 29.877051) with tilt (-0.038757401 0.069589562 -0.3151557) triclinic box = (-7.7573912 -8.9631536 -29.877051) to (7.7573912 8.9631536 29.877051) with tilt (-0.038757401 0.069606955 -0.3151557) triclinic box = (-7.7573912 -8.9631536 -29.877051) to (7.7573912 8.9631536 29.877051) with tilt (-0.038757401 0.069606955 -0.31523447) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039443 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032378912 estimated relative force accuracy = 9.7508133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.031036424 -7.0809598 -3903.6983 -4058.8427 -4906.8448 -28.273808 -527.63938 1746.362 -163.29081 -3852.6506 -4005.7663 -4842.6793 -27.904079 -520.73958 1723.5253 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798012 ave 798012 max 798012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798012 Ave neighs/atom = 527.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7593296 -8.9631536 -29.877051) to (7.7593296 8.9631536 29.877051) with tilt (-0.038757401 0.069606955 -0.31523447) triclinic box = (-7.7593296 -8.9653933 -29.877051) to (7.7593296 8.9653933 29.877051) with tilt (-0.038757401 0.069606955 -0.31523447) triclinic box = (-7.7593296 -8.9653933 -29.884516) to (7.7593296 8.9653933 29.884516) with tilt (-0.038757401 0.069606955 -0.31523447) triclinic box = (-7.7593296 -8.9653933 -29.884516) to (7.7593296 8.9653933 29.884516) with tilt (-0.038767086 0.069606955 -0.31523447) triclinic box = (-7.7593296 -8.9653933 -29.884516) to (7.7593296 8.9653933 29.884516) with tilt (-0.038767086 0.069624348 -0.31523447) triclinic box = (-7.7593296 -8.9653933 -29.884516) to (7.7593296 8.9653933 29.884516) with tilt (-0.038767086 0.069624348 -0.31531324) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038131 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003240198 estimated relative force accuracy = 9.7577601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.04655202 -7.0809326 -5793.353 -5989.959 -6651.3778 -62.768834 -498.88922 1809.2259 -163.29019 -5717.5948 -5911.6299 -6564.3995 -61.948022 -492.36538 1785.5672 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797508 ave 797508 max 797508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797508 Ave neighs/atom = 527.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7612679 -8.9653933 -29.884516) to (7.7612679 8.9653933 29.884516) with tilt (-0.038767086 0.069624348 -0.31531324) triclinic box = (-7.7612679 -8.9676329 -29.884516) to (7.7612679 8.9676329 29.884516) with tilt (-0.038767086 0.069624348 -0.31531324) triclinic box = (-7.7612679 -8.9676329 -29.891982) to (7.7612679 8.9676329 29.891982) with tilt (-0.038767086 0.069624348 -0.31531324) triclinic box = (-7.7612679 -8.9676329 -29.891982) to (7.7612679 8.9676329 29.891982) with tilt (-0.03877677 0.069624348 -0.31531324) triclinic box = (-7.7612679 -8.9676329 -29.891982) to (7.7612679 8.9676329 29.891982) with tilt (-0.03877677 0.069641741 -0.31531324) triclinic box = (-7.7612679 -8.9676329 -29.891982) to (7.7612679 8.9676329 29.891982) with tilt (-0.03877677 0.069641741 -0.31539201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036819 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032425061 estimated relative force accuracy = 9.7647107e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.062069079 -7.0808958 -7680.9551 -7918.9762 -8393.9213 -97.113689 -470.12593 1872.0515 -163.28934 -7580.5133 -7815.4219 -8284.1562 -95.84376 -463.97822 1847.5712 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797010 ave 797010 max 797010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797010 Ave neighs/atom = 527.12302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7632063 -8.9676329 -29.891982) to (7.7632063 8.9676329 29.891982) with tilt (-0.03877677 0.069641741 -0.31539201) triclinic box = (-7.7632063 -8.9698726 -29.891982) to (7.7632063 8.9698726 29.891982) with tilt (-0.03877677 0.069641741 -0.31539201) triclinic box = (-7.7632063 -8.9698726 -29.899447) to (7.7632063 8.9698726 29.899447) with tilt (-0.03877677 0.069641741 -0.31539201) triclinic box = (-7.7632063 -8.9698726 -29.899447) to (7.7632063 8.9698726 29.899447) with tilt (-0.038786455 0.069641741 -0.31539201) triclinic box = (-7.7632063 -8.9698726 -29.899447) to (7.7632063 8.9698726 29.899447) with tilt (-0.038786455 0.069659134 -0.31539201) triclinic box = (-7.7632063 -8.9698726 -29.899447) to (7.7632063 8.9698726 29.899447) with tilt (-0.038786455 0.069659134 -0.31547078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035507 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032448154 estimated relative force accuracy = 9.7716651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.07758752 -7.0808491 -9566.3827 -9845.6715 -10134.543 -131.38957 -441.42467 1934.7896 -163.28826 -9441.2856 -9716.9223 -10002.016 -129.67142 -435.65228 1909.4889 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796398 ave 796398 max 796398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796398 Ave neighs/atom = 526.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651447 -8.9698726 -29.899447) to (7.7651447 8.9698726 29.899447) with tilt (-0.038786455 0.069659134 -0.31547078) triclinic box = (-7.7651447 -8.9721123 -29.899447) to (7.7651447 8.9721123 29.899447) with tilt (-0.038786455 0.069659134 -0.31547078) triclinic box = (-7.7651447 -8.9721123 -29.906913) to (7.7651447 8.9721123 29.906913) with tilt (-0.038786455 0.069659134 -0.31547078) triclinic box = (-7.7651447 -8.9721123 -29.906913) to (7.7651447 8.9721123 29.906913) with tilt (-0.038796139 0.069659134 -0.31547078) triclinic box = (-7.7651447 -8.9721123 -29.906913) to (7.7651447 8.9721123 29.906913) with tilt (-0.038796139 0.069676527 -0.31547078) triclinic box = (-7.7651447 -8.9721123 -29.906913) to (7.7651447 8.9721123 29.906913) with tilt (-0.038796139 0.069676527 -0.31554955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034195 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032471259 estimated relative force accuracy = 9.7786233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.093107377 -7.080793 -11449.736 -11770.449 -11873.269 -165.58871 -412.72287 1997.5043 -163.28697 -11300.01 -11616.53 -11718.005 -163.42335 -407.3258 1971.3834 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796080 ave 796080 max 796080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796080 Ave neighs/atom = 526.50794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7670831 -8.9721123 -29.906913) to (7.7670831 8.9721123 29.906913) with tilt (-0.038796139 0.069676527 -0.31554955) triclinic box = (-7.7670831 -8.9743519 -29.906913) to (7.7670831 8.9743519 29.906913) with tilt (-0.038796139 0.069676527 -0.31554955) triclinic box = (-7.7670831 -8.9743519 -29.914378) to (7.7670831 8.9743519 29.914378) with tilt (-0.038796139 0.069676527 -0.31554955) triclinic box = (-7.7670831 -8.9743519 -29.914378) to (7.7670831 8.9743519 29.914378) with tilt (-0.038805824 0.069676527 -0.31554955) triclinic box = (-7.7670831 -8.9743519 -29.914378) to (7.7670831 8.9743519 29.914378) with tilt (-0.038805824 0.069693921 -0.31554955) triclinic box = (-7.7670831 -8.9743519 -29.914378) to (7.7670831 8.9743519 29.914378) with tilt (-0.038805824 0.069693921 -0.31562832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032884 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032494378 estimated relative force accuracy = 9.7855853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.10862908 -7.0807273 -13331.342 -13693.37 -13609.969 -199.97791 -384.12154 2060.1222 -163.28545 -13157.012 -13514.305 -13431.995 -197.36285 -379.09848 2033.1825 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795660 ave 795660 max 795660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795660 Ave neighs/atom = 526.23016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690215 -8.9743519 -29.914378) to (7.7690215 8.9743519 29.914378) with tilt (-0.038805824 0.069693921 -0.31562832) triclinic box = (-7.7690215 -8.9765916 -29.914378) to (7.7690215 8.9765916 29.914378) with tilt (-0.038805824 0.069693921 -0.31562832) triclinic box = (-7.7690215 -8.9765916 -29.921844) to (7.7690215 8.9765916 29.921844) with tilt (-0.038805824 0.069693921 -0.31562832) triclinic box = (-7.7690215 -8.9765916 -29.921844) to (7.7690215 8.9765916 29.921844) with tilt (-0.038815508 0.069693921 -0.31562832) triclinic box = (-7.7690215 -8.9765916 -29.921844) to (7.7690215 8.9765916 29.921844) with tilt (-0.038815508 0.069711314 -0.31562832) triclinic box = (-7.7690215 -8.9765916 -29.921844) to (7.7690215 8.9765916 29.921844) with tilt (-0.038815508 0.069711314 -0.31570709) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031573 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032517508 estimated relative force accuracy = 9.792551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.12415185 -7.0806522 -15210.765 -15614.102 -15344.739 -234.2717 -355.53045 2122.7227 -163.28372 -15011.858 -15409.921 -15144.08 -231.20819 -350.88127 2094.9644 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795174 ave 795174 max 795174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795174 Ave neighs/atom = 525.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709598 -8.9765916 -29.921844) to (7.7709598 8.9765916 29.921844) with tilt (-0.038815508 0.069711314 -0.31570709) triclinic box = (-7.7709598 -8.9788313 -29.921844) to (7.7709598 8.9788313 29.921844) with tilt (-0.038815508 0.069711314 -0.31570709) triclinic box = (-7.7709598 -8.9788313 -29.929309) to (7.7709598 8.9788313 29.929309) with tilt (-0.038815508 0.069711314 -0.31570709) triclinic box = (-7.7709598 -8.9788313 -29.929309) to (7.7709598 8.9788313 29.929309) with tilt (-0.038825193 0.069711314 -0.31570709) triclinic box = (-7.7709598 -8.9788313 -29.929309) to (7.7709598 8.9788313 29.929309) with tilt (-0.038825193 0.069728707 -0.31570709) triclinic box = (-7.7709598 -8.9788313 -29.929309) to (7.7709598 8.9788313 29.929309) with tilt (-0.038825193 0.069728707 -0.31578586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030262 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032540651 estimated relative force accuracy = 9.7995205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.1396772 -7.0805677 -17088.241 -17532.782 -17077.707 -268.48531 -326.94294 2185.1793 -163.28177 -16864.783 -17303.51 -16854.387 -264.9744 -322.6676 2156.6043 Loop time of 5.62e-07 on 1 procs for 0 steps with 1512 atoms 177.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794484 ave 794484 max 794484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794484 Ave neighs/atom = 525.45238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7728982 -8.9788313 -29.929309) to (7.7728982 8.9788313 29.929309) with tilt (-0.038825193 0.069728707 -0.31578586) triclinic box = (-7.7728982 -8.9810709 -29.929309) to (7.7728982 8.9810709 29.929309) with tilt (-0.038825193 0.069728707 -0.31578586) triclinic box = (-7.7728982 -8.9810709 -29.936775) to (7.7728982 8.9810709 29.936775) with tilt (-0.038825193 0.069728707 -0.31578586) triclinic box = (-7.7728982 -8.9810709 -29.936775) to (7.7728982 8.9810709 29.936775) with tilt (-0.038834877 0.069728707 -0.31578586) triclinic box = (-7.7728982 -8.9810709 -29.936775) to (7.7728982 8.9810709 29.936775) with tilt (-0.038834877 0.0697461 -0.31578586) triclinic box = (-7.7728982 -8.9810709 -29.936775) to (7.7728982 8.9810709 29.936775) with tilt (-0.038834877 0.0697461 -0.31586463) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028951 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032563807 estimated relative force accuracy = 9.8064938e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.15520419 -7.0804735 -18963.636 -19449.518 -18808.729 -302.71288 -298.37119 2247.6911 -163.2796 -18715.653 -19195.182 -18562.773 -298.75438 -294.46947 2218.2987 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793848 ave 793848 max 793848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793848 Ave neighs/atom = 525.03175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748366 -8.9810709 -29.936775) to (7.7748366 8.9810709 29.936775) with tilt (-0.038834877 0.0697461 -0.31586463) triclinic box = (-7.7748366 -8.9833106 -29.936775) to (7.7748366 8.9833106 29.936775) with tilt (-0.038834877 0.0697461 -0.31586463) triclinic box = (-7.7748366 -8.9833106 -29.94424) to (7.7748366 8.9833106 29.94424) with tilt (-0.038834877 0.0697461 -0.31586463) triclinic box = (-7.7748366 -8.9833106 -29.94424) to (7.7748366 8.9833106 29.94424) with tilt (-0.038844562 0.0697461 -0.31586463) triclinic box = (-7.7748366 -8.9833106 -29.94424) to (7.7748366 8.9833106 29.94424) with tilt (-0.038844562 0.069763493 -0.31586463) triclinic box = (-7.7748366 -8.9833106 -29.94424) to (7.7748366 8.9833106 29.94424) with tilt (-0.038844562 0.069763493 -0.31594339) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027641 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032586976 estimated relative force accuracy = 9.8134709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.17073078 -7.0803697 -20837.049 -21364.227 -20537.706 -336.89089 -269.82814 2310.0824 -163.27721 -20564.569 -21084.853 -20269.14 -332.48546 -266.29967 2279.8741 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793266 ave 793266 max 793266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793266 Ave neighs/atom = 524.64683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776775 -8.9833106 -29.94424) to (7.776775 8.9833106 29.94424) with tilt (-0.038844562 0.069763493 -0.31594339) triclinic box = (-7.776775 -8.9855503 -29.94424) to (7.776775 8.9855503 29.94424) with tilt (-0.038844562 0.069763493 -0.31594339) triclinic box = (-7.776775 -8.9855503 -29.951706) to (7.776775 8.9855503 29.951706) with tilt (-0.038844562 0.069763493 -0.31594339) triclinic box = (-7.776775 -8.9855503 -29.951706) to (7.776775 8.9855503 29.951706) with tilt (-0.038854246 0.069763493 -0.31594339) triclinic box = (-7.776775 -8.9855503 -29.951706) to (7.776775 8.9855503 29.951706) with tilt (-0.038854246 0.069780886 -0.31594339) triclinic box = (-7.776775 -8.9855503 -29.951706) to (7.776775 8.9855503 29.951706) with tilt (-0.038854246 0.069780886 -0.31602216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026331 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032610157 estimated relative force accuracy = 9.8204518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.1862606 -7.0802565 -22708.506 -23277.017 -22264.834 -371.15459 -241.39332 2372.2994 -163.2746 -22411.552 -22972.63 -21973.683 -366.3011 -238.23668 2341.2775 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792702 ave 792702 max 792702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792702 Ave neighs/atom = 524.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787133 -8.9855503 -29.951706) to (7.7787133 8.9855503 29.951706) with tilt (-0.038854246 0.069780886 -0.31602216) triclinic box = (-7.7787133 -8.9877899 -29.951706) to (7.7787133 8.9877899 29.951706) with tilt (-0.038854246 0.069780886 -0.31602216) triclinic box = (-7.7787133 -8.9877899 -29.959171) to (7.7787133 8.9877899 29.959171) with tilt (-0.038854246 0.069780886 -0.31602216) triclinic box = (-7.7787133 -8.9877899 -29.959171) to (7.7787133 8.9877899 29.959171) with tilt (-0.038863931 0.069780886 -0.31602216) triclinic box = (-7.7787133 -8.9877899 -29.959171) to (7.7787133 8.9877899 29.959171) with tilt (-0.038863931 0.069798279 -0.31602216) triclinic box = (-7.7787133 -8.9877899 -29.959171) to (7.7787133 8.9877899 29.959171) with tilt (-0.038863931 0.069798279 -0.31610093) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902502 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003263335 estimated relative force accuracy = 9.8274364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.20179284 -7.0801338 -24577.944 -25187.858 -23990.161 -405.41725 -212.9533 2434.4695 -163.27177 -24256.545 -24858.483 -23676.448 -400.11571 -210.16857 2402.6346 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792084 ave 792084 max 792084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792084 Ave neighs/atom = 523.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806517 -8.9877899 -29.959171) to (7.7806517 8.9877899 29.959171) with tilt (-0.038863931 0.069798279 -0.31610093) triclinic box = (-7.7806517 -8.9900296 -29.959171) to (7.7806517 8.9900296 29.959171) with tilt (-0.038863931 0.069798279 -0.31610093) triclinic box = (-7.7806517 -8.9900296 -29.966637) to (7.7806517 8.9900296 29.966637) with tilt (-0.038863931 0.069798279 -0.31610093) triclinic box = (-7.7806517 -8.9900296 -29.966637) to (7.7806517 8.9900296 29.966637) with tilt (-0.038873616 0.069798279 -0.31610093) triclinic box = (-7.7806517 -8.9900296 -29.966637) to (7.7806517 8.9900296 29.966637) with tilt (-0.038873616 0.069815672 -0.31610093) triclinic box = (-7.7806517 -8.9900296 -29.966637) to (7.7806517 8.9900296 29.966637) with tilt (-0.038873616 0.069815672 -0.3161797) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023711 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032656556 estimated relative force accuracy = 9.8344249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.21732493 -7.0800017 -26445.413 -27096.54 -25713.541 -439.66275 -184.52056 2496.5362 -163.26872 -26099.593 -26742.206 -25377.292 -433.9134 -182.10763 2463.8897 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791604 ave 791604 max 791604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791604 Ave neighs/atom = 523.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7825901 -8.9900296 -29.966637) to (7.7825901 8.9900296 29.966637) with tilt (-0.038873616 0.069815672 -0.3161797) triclinic box = (-7.7825901 -8.9922693 -29.966637) to (7.7825901 8.9922693 29.966637) with tilt (-0.038873616 0.069815672 -0.3161797) triclinic box = (-7.7825901 -8.9922693 -29.974103) to (7.7825901 8.9922693 29.974103) with tilt (-0.038873616 0.069815672 -0.3161797) triclinic box = (-7.7825901 -8.9922693 -29.974103) to (7.7825901 8.9922693 29.974103) with tilt (-0.0388833 0.069815672 -0.3161797) triclinic box = (-7.7825901 -8.9922693 -29.974103) to (7.7825901 8.9922693 29.974103) with tilt (-0.0388833 0.069833065 -0.3161797) triclinic box = (-7.7825901 -8.9922693 -29.974103) to (7.7825901 8.9922693 29.974103) with tilt (-0.0388833 0.069833065 -0.31625847) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022401 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032679775 estimated relative force accuracy = 9.8414171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.23285911 -7.0798598 -28310.746 -29003.178 -27435.007 -473.9377 -156.11372 2558.5465 -163.26545 -27940.534 -28623.912 -27076.246 -467.74015 -154.07226 2525.0891 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791052 ave 791052 max 791052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791052 Ave neighs/atom = 523.18254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845285 -8.9922693 -29.974103) to (7.7845285 8.9922693 29.974103) with tilt (-0.0388833 0.069833065 -0.31625847) triclinic box = (-7.7845285 -8.9945089 -29.974103) to (7.7845285 8.9945089 29.974103) with tilt (-0.0388833 0.069833065 -0.31625847) triclinic box = (-7.7845285 -8.9945089 -29.981568) to (7.7845285 8.9945089 29.981568) with tilt (-0.0388833 0.069833065 -0.31625847) triclinic box = (-7.7845285 -8.9945089 -29.981568) to (7.7845285 8.9945089 29.981568) with tilt (-0.038892985 0.069833065 -0.31625847) triclinic box = (-7.7845285 -8.9945089 -29.981568) to (7.7845285 8.9945089 29.981568) with tilt (-0.038892985 0.069850458 -0.31625847) triclinic box = (-7.7845285 -8.9945089 -29.981568) to (7.7845285 8.9945089 29.981568) with tilt (-0.038892985 0.069850458 -0.31633724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021092 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032703006 estimated relative force accuracy = 9.848413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.24839585 -7.0797084 -30174.082 -30907.735 -29154.477 -508.07288 -127.7221 2620.5688 -163.26195 -29779.504 -30503.563 -28773.231 -501.42894 -126.05191 2586.3003 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790404 ave 790404 max 790404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790404 Ave neighs/atom = 522.75397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7864669 -8.9945089 -29.981568) to (7.7864669 8.9945089 29.981568) with tilt (-0.038892985 0.069850458 -0.31633724) triclinic box = (-7.7864669 -8.9967486 -29.981568) to (7.7864669 8.9967486 29.981568) with tilt (-0.038892985 0.069850458 -0.31633724) triclinic box = (-7.7864669 -8.9967486 -29.989034) to (7.7864669 8.9967486 29.989034) with tilt (-0.038892985 0.069850458 -0.31633724) triclinic box = (-7.7864669 -8.9967486 -29.989034) to (7.7864669 8.9967486 29.989034) with tilt (-0.038902669 0.069850458 -0.31633724) triclinic box = (-7.7864669 -8.9967486 -29.989034) to (7.7864669 8.9967486 29.989034) with tilt (-0.038902669 0.069867851 -0.31633724) triclinic box = (-7.7864669 -8.9967486 -29.989034) to (7.7864669 8.9967486 29.989034) with tilt (-0.038902669 0.069867851 -0.31641601) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019782 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032726249 estimated relative force accuracy = 9.8554128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.2639333 -7.079547 -32035.321 -32810.098 -30872.13 -542.2036 -99.364376 2682.4824 -163.25823 -31616.404 -32381.049 -30468.424 -535.11335 -98.065014 2647.4043 Loop time of 8.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789690 ave 789690 max 789690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789690 Ave neighs/atom = 522.28175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884052 -8.9967486 -29.989034) to (7.7884052 8.9967486 29.989034) with tilt (-0.038902669 0.069867851 -0.31641601) triclinic box = (-7.7884052 -8.9989883 -29.989034) to (7.7884052 8.9989883 29.989034) with tilt (-0.038902669 0.069867851 -0.31641601) triclinic box = (-7.7884052 -8.9989883 -29.996499) to (7.7884052 8.9989883 29.996499) with tilt (-0.038902669 0.069867851 -0.31641601) triclinic box = (-7.7884052 -8.9989883 -29.996499) to (7.7884052 8.9989883 29.996499) with tilt (-0.038912354 0.069867851 -0.31641601) triclinic box = (-7.7884052 -8.9989883 -29.996499) to (7.7884052 8.9989883 29.996499) with tilt (-0.038912354 0.069885244 -0.31641601) triclinic box = (-7.7884052 -8.9989883 -29.996499) to (7.7884052 8.9989883 29.996499) with tilt (-0.038912354 0.069885244 -0.31649478) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018473 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032749506 estimated relative force accuracy = 9.8624164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.27947212 -7.0793759 -33894.613 -34710.813 -32587.93 -576.31987 -71.086344 2744.3538 -163.25429 -33451.383 -34256.909 -32161.787 -568.78349 -70.156767 2708.4666 Loop time of 5.5e-07 on 1 procs for 0 steps with 1512 atoms 363.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.5e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789096 ave 789096 max 789096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789096 Ave neighs/atom = 521.88889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903436 -8.9989883 -29.996499) to (7.7903436 8.9989883 29.996499) with tilt (-0.038912354 0.069885244 -0.31649478) triclinic box = (-7.7903436 -9.001228 -29.996499) to (7.7903436 9.001228 29.996499) with tilt (-0.038912354 0.069885244 -0.31649478) triclinic box = (-7.7903436 -9.001228 -30.003965) to (7.7903436 9.001228 30.003965) with tilt (-0.038912354 0.069885244 -0.31649478) triclinic box = (-7.7903436 -9.001228 -30.003965) to (7.7903436 9.001228 30.003965) with tilt (-0.038922038 0.069885244 -0.31649478) triclinic box = (-7.7903436 -9.001228 -30.003965) to (7.7903436 9.001228 30.003965) with tilt (-0.038922038 0.069902637 -0.31649478) triclinic box = (-7.7903436 -9.001228 -30.003965) to (7.7903436 9.001228 30.003965) with tilt (-0.038922038 0.069902637 -0.31657355) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017164 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032772775 estimated relative force accuracy = 9.8694237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.29501293 -7.079196 -35752.048 -36609.507 -34301.797 -610.44296 -42.752365 2806.1216 -163.25014 -35284.528 -36130.774 -33853.242 -602.46036 -42.193304 2769.4267 Loop time of 5.21e-07 on 1 procs for 0 steps with 1512 atoms 191.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788496 ave 788496 max 788496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788496 Ave neighs/atom = 521.49206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.792282 -9.001228 -30.003965) to (7.792282 9.001228 30.003965) with tilt (-0.038922038 0.069902637 -0.31657355) triclinic box = (-7.792282 -9.0034676 -30.003965) to (7.792282 9.0034676 30.003965) with tilt (-0.038922038 0.069902637 -0.31657355) triclinic box = (-7.792282 -9.0034676 -30.01143) to (7.792282 9.0034676 30.01143) with tilt (-0.038922038 0.069902637 -0.31657355) triclinic box = (-7.792282 -9.0034676 -30.01143) to (7.792282 9.0034676 30.01143) with tilt (-0.038931723 0.069902637 -0.31657355) triclinic box = (-7.792282 -9.0034676 -30.01143) to (7.792282 9.0034676 30.01143) with tilt (-0.038931723 0.06992003 -0.31657355) triclinic box = (-7.792282 -9.0034676 -30.01143) to (7.792282 9.0034676 30.01143) with tilt (-0.038931723 0.06992003 -0.31665232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015856 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032796056 estimated relative force accuracy = 9.8764348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22290 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0.31055518 -7.0790061 -37607.406 -38506.001 -36013.81 -644.518 -14.441183 2867.8298 -163.24576 -37115.624 -38002.468 -35542.867 -636.08981 -14.25234 2830.3279 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14547 ave 14547 max 14547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787680 ave 787680 max 787680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787680 Ave neighs/atom = 520.95238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 566.42281507608890934 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7535144 -9.0034676 -30.01143) to (7.7535144 9.0034676 30.01143) with tilt (-0.038931723 0.06992003 -0.31665232) triclinic box = (-7.7535144 -8.9586742 -30.01143) to (7.7535144 8.9586742 30.01143) with tilt (-0.038931723 0.06992003 -0.31665232) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038931723 0.06992003 -0.31665232) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.06992003 -0.31665232) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31665232) triclinic box = (-7.7535144 -8.9586742 -29.86212) to (7.7535144 8.9586742 29.86212) with tilt (-0.038738032 0.069572169 -0.31507693) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042068 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032332814 estimated relative force accuracy = 9.7369309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22290 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22290 0 -7.0809862 -118.50809 -190.86139 -1412.4143 40.498399 -585.15289 1620.358 -163.29142 -116.95839 -188.36554 -1393.9445 39.968812 -577.501 1599.169 22305 0 -7.0809908 38.930821 46.725115 31.667053 -6.3135565 -353.1149 719.96345 -163.29153 38.421733 46.114103 31.252952 -6.2309958 -348.49731 710.54868 Loop time of 1.14276 on 1 procs for 15 steps with 1512 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 = -163.29142311409 -163.291527211131 -163.291527211131 Force two-norm initial, final = 362.71362 58.371148 Force max component initial, final = 337.34602 51.585625 Final line search alpha, max atom move = 3.7861807e-09 1.953125e-07 Iterations, force evaluations = 15 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58403 | 0.58403 | 0.58403 | 0.0 | 51.11 Bond | 0.038281 | 0.038281 | 0.038281 | 0.0 | 3.35 Kspace | 0.19221 | 0.19221 | 0.19221 | 0.0 | 16.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017179 | 0.0017179 | 0.0017179 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022875 | 0.00022875 | 0.00022875 | 0.0 | 0.02 Other | | 0.3263 | | | 28.55 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799200 ave 799200 max 799200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799200 Ave neighs/atom = 528.57143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041995 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338896 estimated relative force accuracy = 9.7387623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22305 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22305 0.016255774 -7.0809908 38.925454 46.117025 31.663091 -6.3514656 -353.11948 719.92801 -163.29153 38.416437 45.513965 31.249041 -6.2684092 -348.50184 710.51371 22422 0.00042555542 -7.0809928 -76.882383 -133.26843 -1196.6492 31.857573 -536.13511 1539.8507 -163.29157 -75.877013 -131.52571 -1181.0009 31.44098 -529.12421 1519.7145 Loop time of 2.60723 on 1 procs for 117 steps with 1512 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 = -163.29152720922 -163.291574666674 -163.291574581828 Force two-norm initial, final = 8.8914974 0.23019036 Force max component initial, final = 0.37486705 0.0098135412 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 117 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8777 | 1.8777 | 1.8777 | 0.0 | 72.02 Bond | 0.10966 | 0.10966 | 0.10966 | 0.0 | 4.21 Kspace | 0.61068 | 0.61068 | 0.61068 | 0.0 | 23.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055346 | 0.0055346 | 0.0055346 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003642 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799356 ave 799356 max 799356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799356 Ave neighs/atom = 528.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-7.7147846 -8.9587184 -29.854243) to (7.7147846 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7147846 -8.9139248 -29.854243) to (7.7147846 8.9139248 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7147846 -8.9139248 -29.704972) to (7.7147846 8.9139248 29.704972) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7147846 -8.9139248 -29.704972) to (7.7147846 8.9139248 29.704972) with tilt (-0.038666375 0.064026745 -0.29693922) triclinic box = (-7.7147846 -8.9139248 -29.704972) to (7.7147846 8.9139248 29.704972) with tilt (-0.038666375 0.063706611 -0.29693922) triclinic box = (-7.7147846 -8.9139248 -29.704972) to (7.7147846 8.9139248 29.704972) with tilt (-0.038666375 0.063706611 -0.29545453) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906829 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031880573 estimated relative force accuracy = 9.6007397e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.30992032 -7.0791416 38244.796 39023.186 34195.45 725.93405 -1114.6396 262.72943 -163.24888 37744.679 38512.89 33748.285 716.44121 -1100.0638 259.29378 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811140 ave 811140 max 811140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811140 Ave neighs/atom = 536.46825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7167229 -8.9139248 -29.704972) to (7.7167229 8.9139248 29.704972) with tilt (-0.038666375 0.063706611 -0.29545453) triclinic box = (-7.7167229 -8.9161644 -29.704972) to (7.7167229 8.9161644 29.704972) with tilt (-0.038666375 0.063706611 -0.29545453) triclinic box = (-7.7167229 -8.9161644 -29.712436) to (7.7167229 8.9161644 29.712436) with tilt (-0.038666375 0.063706611 -0.29545453) triclinic box = (-7.7167229 -8.9161644 -29.712436) to (7.7167229 8.9161644 29.712436) with tilt (-0.03867609 0.063706611 -0.29545453) triclinic box = (-7.7167229 -8.9161644 -29.712436) to (7.7167229 8.9161644 29.712436) with tilt (-0.03867609 0.063722618 -0.29545453) triclinic box = (-7.7167229 -8.9161644 -29.712436) to (7.7167229 8.9161644 29.712436) with tilt (-0.03867609 0.063722618 -0.29552876) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066974 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003190337 estimated relative force accuracy = 9.607605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.2944404 -7.0793254 36308.484 37045.185 32406.865 691.08385 -1085.4105 327.2828 -163.25312 35833.688 36560.755 31983.089 682.04673 -1071.2168 323.00301 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810396 ave 810396 max 810396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810396 Ave neighs/atom = 535.97619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7186613 -8.9161644 -29.712436) to (7.7186613 8.9161644 29.712436) with tilt (-0.03867609 0.063722618 -0.29552876) triclinic box = (-7.7186613 -8.9184041 -29.712436) to (7.7186613 8.9184041 29.712436) with tilt (-0.03867609 0.063722618 -0.29552876) triclinic box = (-7.7186613 -8.9184041 -29.719899) to (7.7186613 8.9184041 29.719899) with tilt (-0.03867609 0.063722618 -0.29552876) triclinic box = (-7.7186613 -8.9184041 -29.719899) to (7.7186613 8.9184041 29.719899) with tilt (-0.038685806 0.063722618 -0.29552876) triclinic box = (-7.7186613 -8.9184041 -29.719899) to (7.7186613 8.9184041 29.719899) with tilt (-0.038685806 0.063738625 -0.29552876) triclinic box = (-7.7186613 -8.9184041 -29.719899) to (7.7186613 8.9184041 29.719899) with tilt (-0.038685806 0.063738625 -0.295603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065657 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031926179 estimated relative force accuracy = 9.614474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.27895899 -7.0794998 34374.494 35069.297 30620.309 656.19436 -1056.2221 391.8042 -163.25714 33924.988 34610.705 30219.895 647.61348 -1042.4102 386.68068 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809808 ave 809808 max 809808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809808 Ave neighs/atom = 535.5873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7205997 -8.9184041 -29.719899) to (7.7205997 8.9184041 29.719899) with tilt (-0.038685806 0.063738625 -0.295603) triclinic box = (-7.7205997 -8.9206438 -29.719899) to (7.7205997 8.9206438 29.719899) with tilt (-0.038685806 0.063738625 -0.295603) triclinic box = (-7.7205997 -8.9206438 -29.727363) to (7.7205997 8.9206438 29.727363) with tilt (-0.038685806 0.063738625 -0.295603) triclinic box = (-7.7205997 -8.9206438 -29.727363) to (7.7205997 8.9206438 29.727363) with tilt (-0.038695521 0.063738625 -0.295603) triclinic box = (-7.7205997 -8.9206438 -29.727363) to (7.7205997 8.9206438 29.727363) with tilt (-0.038695521 0.063754631 -0.295603) triclinic box = (-7.7205997 -8.9206438 -29.727363) to (7.7205997 8.9206438 29.727363) with tilt (-0.038695521 0.063754631 -0.29567723) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064341 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031949001 estimated relative force accuracy = 9.6213469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.26347583 -7.0796645 32442.498 33095.566 28835.782 621.31149 -1027.08 456.18265 -163.26094 32018.256 32662.784 28458.704 613.18677 -1013.6492 450.21728 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809364 ave 809364 max 809364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809364 Ave neighs/atom = 535.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7225381 -8.9206438 -29.727363) to (7.7225381 8.9206438 29.727363) with tilt (-0.038695521 0.063754631 -0.29567723) triclinic box = (-7.7225381 -8.9228835 -29.727363) to (7.7225381 8.9228835 29.727363) with tilt (-0.038695521 0.063754631 -0.29567723) triclinic box = (-7.7225381 -8.9228835 -29.734826) to (7.7225381 8.9228835 29.734826) with tilt (-0.038695521 0.063754631 -0.29567723) triclinic box = (-7.7225381 -8.9228835 -29.734826) to (7.7225381 8.9228835 29.734826) with tilt (-0.038705236 0.063754631 -0.29567723) triclinic box = (-7.7225381 -8.9228835 -29.734826) to (7.7225381 8.9228835 29.734826) with tilt (-0.038705236 0.063770638 -0.29567723) triclinic box = (-7.7225381 -8.9228835 -29.734826) to (7.7225381 8.9228835 29.734826) with tilt (-0.038705236 0.063770638 -0.29575147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063025 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031971836 estimated relative force accuracy = 9.6282235e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.24799086 -7.0798192 30512.658 31124.04 27053.23 586.46737 -998.01526 520.53136 -163.26451 30113.653 30717.04 26699.462 578.7983 -984.96449 513.72451 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808698 ave 808698 max 808698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808698 Ave neighs/atom = 534.85317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7244765 -8.9228835 -29.734826) to (7.7244765 8.9228835 29.734826) with tilt (-0.038705236 0.063770638 -0.29575147) triclinic box = (-7.7244765 -8.9251232 -29.734826) to (7.7244765 8.9251232 29.734826) with tilt (-0.038705236 0.063770638 -0.29575147) triclinic box = (-7.7244765 -8.9251232 -29.74229) to (7.7244765 8.9251232 29.74229) with tilt (-0.038705236 0.063770638 -0.29575147) triclinic box = (-7.7244765 -8.9251232 -29.74229) to (7.7244765 8.9251232 29.74229) with tilt (-0.038714951 0.063770638 -0.29575147) triclinic box = (-7.7244765 -8.9251232 -29.74229) to (7.7244765 8.9251232 29.74229) with tilt (-0.038714951 0.063786645 -0.29575147) triclinic box = (-7.7244765 -8.9251232 -29.74229) to (7.7244765 8.9251232 29.74229) with tilt (-0.038714951 0.063786645 -0.2958257) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061709 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031994683 estimated relative force accuracy = 9.6351038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.23250389 -7.0799645 28585.028 29154.576 25272.647 551.66887 -968.94107 584.85062 -163.26786 28211.229 28773.33 24942.164 544.45484 -956.27049 577.20268 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808332 ave 808332 max 808332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808332 Ave neighs/atom = 534.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7264149 -8.9251232 -29.74229) to (7.7264149 8.9251232 29.74229) with tilt (-0.038714951 0.063786645 -0.2958257) triclinic box = (-7.7264149 -8.9273628 -29.74229) to (7.7264149 8.9273628 29.74229) with tilt (-0.038714951 0.063786645 -0.2958257) triclinic box = (-7.7264149 -8.9273628 -29.749753) to (7.7264149 8.9273628 29.749753) with tilt (-0.038714951 0.063786645 -0.2958257) triclinic box = (-7.7264149 -8.9273628 -29.749753) to (7.7264149 8.9273628 29.749753) with tilt (-0.038724666 0.063786645 -0.2958257) triclinic box = (-7.7264149 -8.9273628 -29.749753) to (7.7264149 8.9273628 29.749753) with tilt (-0.038724666 0.063802652 -0.2958257) triclinic box = (-7.7264149 -8.9273628 -29.749753) to (7.7264149 8.9273628 29.749753) with tilt (-0.038724666 0.063802652 -0.29589994) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060393 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032017543 estimated relative force accuracy = 9.641988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.21701619 -7.0801002 26659.559 27187.293 23494.189 516.85231 -939.89354 648.97899 -163.27099 26310.939 26831.772 23186.962 510.09357 -927.6028 640.49246 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807594 ave 807594 max 807594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807594 Ave neighs/atom = 534.12302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7283533 -8.9273628 -29.749753) to (7.7283533 8.9273628 29.749753) with tilt (-0.038724666 0.063802652 -0.29589994) triclinic box = (-7.7283533 -8.9296025 -29.749753) to (7.7283533 8.9296025 29.749753) with tilt (-0.038724666 0.063802652 -0.29589994) triclinic box = (-7.7283533 -8.9296025 -29.757217) to (7.7283533 8.9296025 29.757217) with tilt (-0.038724666 0.063802652 -0.29589994) triclinic box = (-7.7283533 -8.9296025 -29.757217) to (7.7283533 8.9296025 29.757217) with tilt (-0.038734381 0.063802652 -0.29589994) triclinic box = (-7.7283533 -8.9296025 -29.757217) to (7.7283533 8.9296025 29.757217) with tilt (-0.038734381 0.063818658 -0.29589994) triclinic box = (-7.7283533 -8.9296025 -29.757217) to (7.7283533 8.9296025 29.757217) with tilt (-0.038734381 0.063818658 -0.29597417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059078 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032040415 estimated relative force accuracy = 9.6488759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.20152637 -7.080226 24736.155 25222.065 21717.758 482.07453 -910.92651 713.06749 -163.27389 24412.687 24892.243 21433.761 475.77057 -899.01457 703.7429 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807090 ave 807090 max 807090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807090 Ave neighs/atom = 533.78968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7302917 -8.9296025 -29.757217) to (7.7302917 8.9296025 29.757217) with tilt (-0.038734381 0.063818658 -0.29597417) triclinic box = (-7.7302917 -8.9318422 -29.757217) to (7.7302917 8.9318422 29.757217) with tilt (-0.038734381 0.063818658 -0.29597417) triclinic box = (-7.7302917 -8.9318422 -29.764681) to (7.7302917 8.9318422 29.764681) with tilt (-0.038734381 0.063818658 -0.29597417) triclinic box = (-7.7302917 -8.9318422 -29.764681) to (7.7302917 8.9318422 29.764681) with tilt (-0.038744097 0.063818658 -0.29597417) triclinic box = (-7.7302917 -8.9318422 -29.764681) to (7.7302917 8.9318422 29.764681) with tilt (-0.038744097 0.063834665 -0.29597417) triclinic box = (-7.7302917 -8.9318422 -29.764681) to (7.7302917 8.9318422 29.764681) with tilt (-0.038744097 0.063834665 -0.29604841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057762 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.000320633 estimated relative force accuracy = 9.6557676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.18603147 -7.0803423 22814.95 23259.105 19943.3 447.32557 -881.96029 777.00145 -163.27657 22516.605 22954.952 19682.506 441.47601 -870.42713 766.84081 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806316 ave 806316 max 806316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806316 Ave neighs/atom = 533.27778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73223 -8.9318422 -29.764681) to (7.73223 8.9318422 29.764681) with tilt (-0.038744097 0.063834665 -0.29604841) triclinic box = (-7.73223 -8.9340819 -29.764681) to (7.73223 8.9340819 29.764681) with tilt (-0.038744097 0.063834665 -0.29604841) triclinic box = (-7.73223 -8.9340819 -29.772144) to (7.73223 8.9340819 29.772144) with tilt (-0.038744097 0.063834665 -0.29604841) triclinic box = (-7.73223 -8.9340819 -29.772144) to (7.73223 8.9340819 29.772144) with tilt (-0.038753812 0.063834665 -0.29604841) triclinic box = (-7.73223 -8.9340819 -29.772144) to (7.73223 8.9340819 29.772144) with tilt (-0.038753812 0.063850672 -0.29604841) triclinic box = (-7.73223 -8.9340819 -29.772144) to (7.73223 8.9340819 29.772144) with tilt (-0.038753812 0.063850672 -0.29612264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056447 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032086197 estimated relative force accuracy = 9.662663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.17053865 -7.0804493 20895.817 21298.179 18170.761 412.55246 -852.9864 840.97692 -163.27904 20622.568 21019.669 17933.147 407.15762 -841.83212 829.97969 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805716 ave 805716 max 805716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805716 Ave neighs/atom = 532.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7341684 -8.9340819 -29.772144) to (7.7341684 8.9340819 29.772144) with tilt (-0.038753812 0.063850672 -0.29612264) triclinic box = (-7.7341684 -8.9363216 -29.772144) to (7.7341684 8.9363216 29.772144) with tilt (-0.038753812 0.063850672 -0.29612264) triclinic box = (-7.7341684 -8.9363216 -29.779608) to (7.7341684 8.9363216 29.779608) with tilt (-0.038753812 0.063850672 -0.29612264) triclinic box = (-7.7341684 -8.9363216 -29.779608) to (7.7341684 8.9363216 29.779608) with tilt (-0.038763527 0.063850672 -0.29612264) triclinic box = (-7.7341684 -8.9363216 -29.779608) to (7.7341684 8.9363216 29.779608) with tilt (-0.038763527 0.063866678 -0.29612264) triclinic box = (-7.7341684 -8.9363216 -29.779608) to (7.7341684 8.9363216 29.779608) with tilt (-0.038763527 0.063866678 -0.29619687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055132 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032109107 estimated relative force accuracy = 9.6695623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.1550444 -7.0805463 18978.753 19339.349 16400.502 377.85937 -824.04006 904.78926 -163.28128 18730.573 19086.454 16186.037 372.9182 -813.26431 892.95757 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805278 ave 805278 max 805278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805278 Ave neighs/atom = 532.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7361068 -8.9363216 -29.779608) to (7.7361068 8.9363216 29.779608) with tilt (-0.038763527 0.063866678 -0.29619687) triclinic box = (-7.7361068 -8.9385612 -29.779608) to (7.7361068 8.9385612 29.779608) with tilt (-0.038763527 0.063866678 -0.29619687) triclinic box = (-7.7361068 -8.9385612 -29.787071) to (7.7361068 8.9385612 29.787071) with tilt (-0.038763527 0.063866678 -0.29619687) triclinic box = (-7.7361068 -8.9385612 -29.787071) to (7.7361068 8.9385612 29.787071) with tilt (-0.038773242 0.063866678 -0.29619687) triclinic box = (-7.7361068 -8.9385612 -29.787071) to (7.7361068 8.9385612 29.787071) with tilt (-0.038773242 0.063882685 -0.29619687) triclinic box = (-7.7361068 -8.9385612 -29.787071) to (7.7361068 8.9385612 29.787071) with tilt (-0.038773242 0.063882685 -0.29627111) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053818 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003213203 estimated relative force accuracy = 9.6764653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.13954881 -7.0806339 17063.727 17382.863 14631.905 342.99416 -795.1673 968.57501 -163.2833 16840.589 17155.552 14440.567 338.50892 -784.76911 955.90922 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804774 ave 804774 max 804774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804774 Ave neighs/atom = 532.25794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7380452 -8.9385612 -29.787071) to (7.7380452 8.9385612 29.787071) with tilt (-0.038773242 0.063882685 -0.29627111) triclinic box = (-7.7380452 -8.9408009 -29.787071) to (7.7380452 8.9408009 29.787071) with tilt (-0.038773242 0.063882685 -0.29627111) triclinic box = (-7.7380452 -8.9408009 -29.794535) to (7.7380452 8.9408009 29.794535) with tilt (-0.038773242 0.063882685 -0.29627111) triclinic box = (-7.7380452 -8.9408009 -29.794535) to (7.7380452 8.9408009 29.794535) with tilt (-0.038782957 0.063882685 -0.29627111) triclinic box = (-7.7380452 -8.9408009 -29.794535) to (7.7380452 8.9408009 29.794535) with tilt (-0.038782957 0.063898692 -0.29627111) triclinic box = (-7.7380452 -8.9408009 -29.794535) to (7.7380452 8.9408009 29.794535) with tilt (-0.038782957 0.063898692 -0.29634534) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052503 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154965 estimated relative force accuracy = 9.6833721e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.12405064 -7.0807121 15150.841 15428.356 12865.35 308.20432 -766.28071 1032.3164 -163.2851 14952.718 15226.603 12697.114 304.17401 -756.26026 1018.8171 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804228 ave 804228 max 804228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804228 Ave neighs/atom = 531.89683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7399836 -8.9408009 -29.794535) to (7.7399836 8.9408009 29.794535) with tilt (-0.038782957 0.063898692 -0.29634534) triclinic box = (-7.7399836 -8.9430406 -29.794535) to (7.7399836 8.9430406 29.794535) with tilt (-0.038782957 0.063898692 -0.29634534) triclinic box = (-7.7399836 -8.9430406 -29.801998) to (7.7399836 8.9430406 29.801998) with tilt (-0.038782957 0.063898692 -0.29634534) triclinic box = (-7.7399836 -8.9430406 -29.801998) to (7.7399836 8.9430406 29.801998) with tilt (-0.038792673 0.063898692 -0.29634534) triclinic box = (-7.7399836 -8.9430406 -29.801998) to (7.7399836 8.9430406 29.801998) with tilt (-0.038792673 0.063914698 -0.29634534) triclinic box = (-7.7399836 -8.9430406 -29.801998) to (7.7399836 8.9430406 29.801998) with tilt (-0.038792673 0.063914698 -0.29641958) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051189 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032177912 estimated relative force accuracy = 9.6902826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.10855118 -7.0807806 13239.776 13475.814 11100.981 273.55482 -737.44652 1095.9797 -163.28668 13066.643 13299.594 10955.816 269.97761 -727.80313 1081.6478 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803376 ave 803376 max 803376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803376 Ave neighs/atom = 531.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.741922 -8.9430406 -29.801998) to (7.741922 8.9430406 29.801998) with tilt (-0.038792673 0.063914698 -0.29641958) triclinic box = (-7.741922 -8.9452803 -29.801998) to (7.741922 8.9452803 29.801998) with tilt (-0.038792673 0.063914698 -0.29641958) triclinic box = (-7.741922 -8.9452803 -29.809462) to (7.741922 8.9452803 29.809462) with tilt (-0.038792673 0.063914698 -0.29641958) triclinic box = (-7.741922 -8.9452803 -29.809462) to (7.741922 8.9452803 29.809462) with tilt (-0.038802388 0.063914698 -0.29641958) triclinic box = (-7.741922 -8.9452803 -29.809462) to (7.741922 8.9452803 29.809462) with tilt (-0.038802388 0.063930705 -0.29641958) triclinic box = (-7.741922 -8.9452803 -29.809462) to (7.741922 8.9452803 29.809462) with tilt (-0.038802388 0.063930705 -0.29649381) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049875 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032200872 estimated relative force accuracy = 9.697197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.093049432 -7.0808397 11330.9 11525.313 9338.337 239.00237 -708.51316 1159.5997 -163.28804 11182.729 11374.6 9216.2221 235.877 -699.24812 1144.436 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802818 ave 802818 max 802818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802818 Ave neighs/atom = 530.96429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7438604 -8.9452803 -29.809462) to (7.7438604 8.9452803 29.809462) with tilt (-0.038802388 0.063930705 -0.29649381) triclinic box = (-7.7438604 -8.94752 -29.809462) to (7.7438604 8.94752 29.809462) with tilt (-0.038802388 0.063930705 -0.29649381) triclinic box = (-7.7438604 -8.94752 -29.816925) to (7.7438604 8.94752 29.816925) with tilt (-0.038802388 0.063930705 -0.29649381) triclinic box = (-7.7438604 -8.94752 -29.816925) to (7.7438604 8.94752 29.816925) with tilt (-0.038812103 0.063930705 -0.29649381) triclinic box = (-7.7438604 -8.94752 -29.816925) to (7.7438604 8.94752 29.816925) with tilt (-0.038812103 0.063946712 -0.29649381) triclinic box = (-7.7438604 -8.94752 -29.816925) to (7.7438604 8.94752 29.816925) with tilt (-0.038812103 0.063946712 -0.29656805) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048561 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032223845 estimated relative force accuracy = 9.7041151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.077545925 -7.0808895 9424.1227 9577.0661 7577.6027 204.49202 -679.62693 1223.2021 -163.28919 9300.886 9451.8294 7478.5125 201.81793 -670.73963 1207.2066 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 atoms 312.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802236 ave 802236 max 802236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802236 Ave neighs/atom = 530.57937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7457988 -8.94752 -29.816925) to (7.7457988 8.94752 29.816925) with tilt (-0.038812103 0.063946712 -0.29656805) triclinic box = (-7.7457988 -8.9497596 -29.816925) to (7.7457988 8.9497596 29.816925) with tilt (-0.038812103 0.063946712 -0.29656805) triclinic box = (-7.7457988 -8.9497596 -29.824389) to (7.7457988 8.9497596 29.824389) with tilt (-0.038812103 0.063946712 -0.29656805) triclinic box = (-7.7457988 -8.9497596 -29.824389) to (7.7457988 8.9497596 29.824389) with tilt (-0.038821818 0.063946712 -0.29656805) triclinic box = (-7.7457988 -8.9497596 -29.824389) to (7.7457988 8.9497596 29.824389) with tilt (-0.038821818 0.063962718 -0.29656805) triclinic box = (-7.7457988 -8.9497596 -29.824389) to (7.7457988 8.9497596 29.824389) with tilt (-0.038821818 0.063962718 -0.29664228) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047247 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003224683 estimated relative force accuracy = 9.711037e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.06204358 -7.0809291 7519.8082 7630.9301 5818.8468 169.90768 -650.8089 1286.7713 -163.29011 7421.4737 7531.1424 5742.7553 167.68584 -642.29845 1269.9445 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801654 ave 801654 max 801654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801654 Ave neighs/atom = 530.19444 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7477372 -8.9497596 -29.824389) to (7.7477372 8.9497596 29.824389) with tilt (-0.038821818 0.063962718 -0.29664228) triclinic box = (-7.7477372 -8.9519993 -29.824389) to (7.7477372 8.9519993 29.824389) with tilt (-0.038821818 0.063962718 -0.29664228) triclinic box = (-7.7477372 -8.9519993 -29.831853) to (7.7477372 8.9519993 29.831853) with tilt (-0.038821818 0.063962718 -0.29664228) triclinic box = (-7.7477372 -8.9519993 -29.831853) to (7.7477372 8.9519993 29.831853) with tilt (-0.038831533 0.063962718 -0.29664228) triclinic box = (-7.7477372 -8.9519993 -29.831853) to (7.7477372 8.9519993 29.831853) with tilt (-0.038831533 0.063978725 -0.29664228) triclinic box = (-7.7477372 -8.9519993 -29.831853) to (7.7477372 8.9519993 29.831853) with tilt (-0.038831533 0.063978725 -0.29671652) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045934 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032269827 estimated relative force accuracy = 9.7179627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.046536867 -7.0809592 5617.6158 5686.7441 4062.1087 135.42284 -622.11995 1350.1907 -163.2908 5544.1557 5612.38 4008.9896 133.65195 -613.98465 1332.5346 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801168 ave 801168 max 801168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801168 Ave neighs/atom = 529.87302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7496755 -8.9519993 -29.831853) to (7.7496755 8.9519993 29.831853) with tilt (-0.038831533 0.063978725 -0.29671652) triclinic box = (-7.7496755 -8.954239 -29.831853) to (7.7496755 8.954239 29.831853) with tilt (-0.038831533 0.063978725 -0.29671652) triclinic box = (-7.7496755 -8.954239 -29.839316) to (7.7496755 8.954239 29.839316) with tilt (-0.038831533 0.063978725 -0.29671652) triclinic box = (-7.7496755 -8.954239 -29.839316) to (7.7496755 8.954239 29.839316) with tilt (-0.038841248 0.063978725 -0.29671652) triclinic box = (-7.7496755 -8.954239 -29.839316) to (7.7496755 8.954239 29.839316) with tilt (-0.038841248 0.063994732 -0.29671652) triclinic box = (-7.7496755 -8.954239 -29.839316) to (7.7496755 8.954239 29.839316) with tilt (-0.038841248 0.063994732 -0.29679075) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044621 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032292838 estimated relative force accuracy = 9.7248921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.031029067 -7.0809799 3717.4623 3744.785 2307.1732 100.75544 -593.42177 1413.5316 -163.29128 3668.85 3695.8154 2277.003 99.437884 -585.66175 1395.0472 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800592 ave 800592 max 800592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800592 Ave neighs/atom = 529.49206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7516139 -8.954239 -29.839316) to (7.7516139 8.954239 29.839316) with tilt (-0.038841248 0.063994732 -0.29679075) triclinic box = (-7.7516139 -8.9564787 -29.839316) to (7.7516139 8.9564787 29.839316) with tilt (-0.038841248 0.063994732 -0.29679075) triclinic box = (-7.7516139 -8.9564787 -29.84678) to (7.7516139 8.9564787 29.84678) with tilt (-0.038841248 0.063994732 -0.29679075) triclinic box = (-7.7516139 -8.9564787 -29.84678) to (7.7516139 8.9564787 29.84678) with tilt (-0.038850964 0.063994732 -0.29679075) triclinic box = (-7.7516139 -8.9564787 -29.84678) to (7.7516139 8.9564787 29.84678) with tilt (-0.038850964 0.064010738 -0.29679075) triclinic box = (-7.7516139 -8.9564787 -29.84678) to (7.7516139 8.9564787 29.84678) with tilt (-0.038850964 0.064010738 -0.29686499) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043308 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003231586 estimated relative force accuracy = 9.7318253e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.015519254 -7.0809913 1819.2815 1804.6199 554.21278 66.27122 -564.75553 1476.7247 -163.29154 1795.4913 1781.0213 546.96549 65.404609 -557.37037 1457.4139 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799974 ave 799974 max 799974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799974 Ave neighs/atom = 529.08333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7535523 -8.9564787 -29.84678) to (7.7535523 8.9564787 29.84678) with tilt (-0.038850964 0.064010738 -0.29686499) triclinic box = (-7.7535523 -8.9587184 -29.84678) to (7.7535523 8.9587184 29.84678) with tilt (-0.038850964 0.064010738 -0.29686499) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038850964 0.064010738 -0.29686499) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064010738 -0.29686499) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29686499) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041995 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338896 estimated relative force accuracy = 9.7387623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.00042555542 -7.0809928 -76.882383 -133.26843 -1196.6492 31.857573 -536.13511 1539.8507 -163.29157 -75.877013 -131.52571 -1181.0009 31.44098 -529.12421 1519.7145 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799416 ave 799416 max 799416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799416 Ave neighs/atom = 528.71429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7554907 -8.9587184 -29.854243) to (7.7554907 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7554907 -8.960958 -29.854243) to (7.7554907 8.960958 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7554907 -8.960958 -29.861707) to (7.7554907 8.960958 29.861707) with tilt (-0.038860679 0.064026745 -0.29693922) triclinic box = (-7.7554907 -8.960958 -29.861707) to (7.7554907 8.960958 29.861707) with tilt (-0.038870394 0.064026745 -0.29693922) triclinic box = (-7.7554907 -8.960958 -29.861707) to (7.7554907 8.960958 29.861707) with tilt (-0.038870394 0.064042752 -0.29693922) triclinic box = (-7.7554907 -8.960958 -29.861707) to (7.7554907 8.960958 29.861707) with tilt (-0.038870394 0.064042752 -0.29701346) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040682 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032361943 estimated relative force accuracy = 9.7457031e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.015522975 -7.080985 -1971.2588 -2069.1565 -2945.5139 -2.5139936 -507.56719 1603.071 -163.29139 -1945.4812 -2042.0987 -2906.9962 -2.4811187 -500.92987 1582.1081 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798768 ave 798768 max 798768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798768 Ave neighs/atom = 528.28571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7574291 -8.960958 -29.861707) to (7.7574291 8.960958 29.861707) with tilt (-0.038870394 0.064042752 -0.29701346) triclinic box = (-7.7574291 -8.9631977 -29.861707) to (7.7574291 8.9631977 29.861707) with tilt (-0.038870394 0.064042752 -0.29701346) triclinic box = (-7.7574291 -8.9631977 -29.86917) to (7.7574291 8.9631977 29.86917) with tilt (-0.038870394 0.064042752 -0.29701346) triclinic box = (-7.7574291 -8.9631977 -29.86917) to (7.7574291 8.9631977 29.86917) with tilt (-0.038880109 0.064042752 -0.29701346) triclinic box = (-7.7574291 -8.9631977 -29.86917) to (7.7574291 8.9631977 29.86917) with tilt (-0.038880109 0.064058758 -0.29701346) triclinic box = (-7.7574291 -8.9631977 -29.86917) to (7.7574291 8.9631977 29.86917) with tilt (-0.038880109 0.064058758 -0.29708769) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903937 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032385004 estimated relative force accuracy = 9.7526477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.031038127 -7.0809676 -3863.5227 -4002.8265 -4692.486 -36.787599 -478.82308 1666.1894 -163.29099 -3813.0004 -3950.4826 -4631.1236 -36.306537 -472.56164 1644.4011 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798180 ave 798180 max 798180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798180 Ave neighs/atom = 527.89683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7593675 -8.9631977 -29.86917) to (7.7593675 8.9631977 29.86917) with tilt (-0.038880109 0.064058758 -0.29708769) triclinic box = (-7.7593675 -8.9654374 -29.86917) to (7.7593675 8.9654374 29.86917) with tilt (-0.038880109 0.064058758 -0.29708769) triclinic box = (-7.7593675 -8.9654374 -29.876634) to (7.7593675 8.9654374 29.876634) with tilt (-0.038880109 0.064058758 -0.29708769) triclinic box = (-7.7593675 -8.9654374 -29.876634) to (7.7593675 8.9654374 29.876634) with tilt (-0.038889824 0.064058758 -0.29708769) triclinic box = (-7.7593675 -8.9654374 -29.876634) to (7.7593675 8.9654374 29.876634) with tilt (-0.038889824 0.064074765 -0.29708769) triclinic box = (-7.7593675 -8.9654374 -29.876634) to (7.7593675 8.9654374 29.876634) with tilt (-0.038889824 0.064074765 -0.29716193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038058 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032408077 estimated relative force accuracy = 9.759596e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.046553908 -7.0809408 -5753.8273 -5934.6701 -6437.503 -71.136678 -450.20029 1729.1621 -163.29038 -5678.586 -5857.064 -6353.3215 -70.206443 -444.31314 1706.5503 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797718 ave 797718 max 797718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797718 Ave neighs/atom = 527.59127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7613059 -8.9654374 -29.876634) to (7.7613059 8.9654374 29.876634) with tilt (-0.038889824 0.064074765 -0.29716193) triclinic box = (-7.7613059 -8.9676771 -29.876634) to (7.7613059 8.9676771 29.876634) with tilt (-0.038889824 0.064074765 -0.29716193) triclinic box = (-7.7613059 -8.9676771 -29.884098) to (7.7613059 8.9676771 29.884098) with tilt (-0.038889824 0.064074765 -0.29716193) triclinic box = (-7.7613059 -8.9676771 -29.884098) to (7.7613059 8.9676771 29.884098) with tilt (-0.038899539 0.064074765 -0.29716193) triclinic box = (-7.7613059 -8.9676771 -29.884098) to (7.7613059 8.9676771 29.884098) with tilt (-0.038899539 0.064090772 -0.29716193) triclinic box = (-7.7613059 -8.9676771 -29.884098) to (7.7613059 8.9676771 29.884098) with tilt (-0.038899539 0.064090772 -0.29723616) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036746 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032431162 estimated relative force accuracy = 9.7665482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.062072015 -7.0809045 -7642.0827 -7864.3548 -8180.6918 -105.44538 -421.54837 1792.0438 -163.28954 -7542.1492 -7761.5147 -8073.715 -104.0665 -416.0359 1768.6097 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797274 ave 797274 max 797274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797274 Ave neighs/atom = 527.29762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7632443 -8.9676771 -29.884098) to (7.7632443 8.9676771 29.884098) with tilt (-0.038899539 0.064090772 -0.29723616) triclinic box = (-7.7632443 -8.9699168 -29.884098) to (7.7632443 8.9699168 29.884098) with tilt (-0.038899539 0.064090772 -0.29723616) triclinic box = (-7.7632443 -8.9699168 -29.891561) to (7.7632443 8.9699168 29.891561) with tilt (-0.038899539 0.064090772 -0.29723616) triclinic box = (-7.7632443 -8.9699168 -29.891561) to (7.7632443 8.9699168 29.891561) with tilt (-0.038909255 0.064090772 -0.29723616) triclinic box = (-7.7632443 -8.9699168 -29.891561) to (7.7632443 8.9699168 29.891561) with tilt (-0.038909255 0.064106779 -0.29723616) triclinic box = (-7.7632443 -8.9699168 -29.891561) to (7.7632443 8.9699168 29.891561) with tilt (-0.038909255 0.064106779 -0.2973104) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035434 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245426 estimated relative force accuracy = 9.773504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.077591006 -7.0808584 -9528.26 -9791.8717 -9921.9748 -139.59343 -392.91228 1854.9127 -163.28848 -9403.6614 -9663.826 -9792.2278 -137.76801 -387.77428 1830.6565 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796686 ave 796686 max 796686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796686 Ave neighs/atom = 526.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7651826 -8.9699168 -29.891561) to (7.7651826 8.9699168 29.891561) with tilt (-0.038909255 0.064106779 -0.2973104) triclinic box = (-7.7651826 -8.9721564 -29.891561) to (7.7651826 8.9721564 29.891561) with tilt (-0.038909255 0.064106779 -0.2973104) triclinic box = (-7.7651826 -8.9721564 -29.899025) to (7.7651826 8.9721564 29.899025) with tilt (-0.038909255 0.064106779 -0.2973104) triclinic box = (-7.7651826 -8.9721564 -29.899025) to (7.7651826 8.9721564 29.899025) with tilt (-0.03891897 0.064106779 -0.2973104) triclinic box = (-7.7651826 -8.9721564 -29.899025) to (7.7651826 8.9721564 29.899025) with tilt (-0.03891897 0.064122785 -0.2973104) triclinic box = (-7.7651826 -8.9721564 -29.899025) to (7.7651826 8.9721564 29.899025) with tilt (-0.03891897 0.064122785 -0.29738463) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034122 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032477371 estimated relative force accuracy = 9.7804637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.093111212 -7.0808027 -11412.115 -11717.338 -11661.246 -173.75078 -364.26827 1917.7505 -163.28719 -11262.882 -11564.113 -11508.755 -171.47869 -359.50483 1892.6726 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796200 ave 796200 max 796200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796200 Ave neighs/atom = 526.5873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.767121 -8.9721564 -29.899025) to (7.767121 8.9721564 29.899025) with tilt (-0.03891897 0.064122785 -0.29738463) triclinic box = (-7.767121 -8.9743961 -29.899025) to (7.767121 8.9743961 29.899025) with tilt (-0.03891897 0.064122785 -0.29738463) triclinic box = (-7.767121 -8.9743961 -29.906488) to (7.767121 8.9743961 29.906488) with tilt (-0.03891897 0.064122785 -0.29738463) triclinic box = (-7.767121 -8.9743961 -29.906488) to (7.767121 8.9743961 29.906488) with tilt (-0.038928685 0.064122785 -0.29738463) triclinic box = (-7.767121 -8.9743961 -29.906488) to (7.767121 8.9743961 29.906488) with tilt (-0.038928685 0.064138792 -0.29738463) triclinic box = (-7.767121 -8.9743961 -29.906488) to (7.767121 8.9743961 29.906488) with tilt (-0.038928685 0.064138792 -0.29745887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032811 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032500494 estimated relative force accuracy = 9.7874272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.10863415 -7.0807378 -13294.414 -13640.957 -13398.677 -208.05281 -335.78455 1980.4866 -163.28569 -13120.567 -13462.578 -13223.466 -205.33216 -331.39359 1954.5883 Loop time of 8.52e-07 on 1 procs for 0 steps with 1512 atoms 234.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795828 ave 795828 max 795828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795828 Ave neighs/atom = 526.34127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7690594 -8.9743961 -29.906488) to (7.7690594 8.9743961 29.906488) with tilt (-0.038928685 0.064138792 -0.29745887) triclinic box = (-7.7690594 -8.9766358 -29.906488) to (7.7690594 8.9766358 29.906488) with tilt (-0.038928685 0.064138792 -0.29745887) triclinic box = (-7.7690594 -8.9766358 -29.913952) to (7.7690594 8.9766358 29.913952) with tilt (-0.038928685 0.064138792 -0.29745887) triclinic box = (-7.7690594 -8.9766358 -29.913952) to (7.7690594 8.9766358 29.913952) with tilt (-0.0389384 0.064138792 -0.29745887) triclinic box = (-7.7690594 -8.9766358 -29.913952) to (7.7690594 8.9766358 29.913952) with tilt (-0.0389384 0.064154799 -0.29745887) triclinic box = (-7.7690594 -8.9766358 -29.913952) to (7.7690594 8.9766358 29.913952) with tilt (-0.0389384 0.064154799 -0.2975331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290315 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003252363 estimated relative force accuracy = 9.7943944e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.1241575 -7.080663 -15174.477 -15562.423 -15134.087 -242.2921 -307.23791 2043.2274 -163.28397 -14976.044 -15358.917 -14936.183 -239.12371 -303.22024 2016.5086 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795348 ave 795348 max 795348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795348 Ave neighs/atom = 526.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7709978 -8.9766358 -29.913952) to (7.7709978 8.9766358 29.913952) with tilt (-0.0389384 0.064154799 -0.2975331) triclinic box = (-7.7709978 -8.9788755 -29.913952) to (7.7709978 8.9788755 29.913952) with tilt (-0.0389384 0.064154799 -0.2975331) triclinic box = (-7.7709978 -8.9788755 -29.921415) to (7.7709978 8.9788755 29.921415) with tilt (-0.0389384 0.064154799 -0.2975331) triclinic box = (-7.7709978 -8.9788755 -29.921415) to (7.7709978 8.9788755 29.921415) with tilt (-0.038948115 0.064154799 -0.2975331) triclinic box = (-7.7709978 -8.9788755 -29.921415) to (7.7709978 8.9788755 29.921415) with tilt (-0.038948115 0.064170805 -0.2975331) triclinic box = (-7.7709978 -8.9788755 -29.921415) to (7.7709978 8.9788755 29.921415) with tilt (-0.038948115 0.064170805 -0.29760734) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030189 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032546778 estimated relative force accuracy = 9.8013654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.13968362 -7.0805789 -17052.588 -17481.823 -16867.635 -276.41845 -278.74933 2105.8453 -163.28203 -16829.596 -17253.218 -16647.062 -272.8038 -275.1042 2078.3077 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794748 ave 794748 max 794748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794748 Ave neighs/atom = 525.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7729362 -8.9788755 -29.921415) to (7.7729362 8.9788755 29.921415) with tilt (-0.038948115 0.064170805 -0.29760734) triclinic box = (-7.7729362 -8.9811152 -29.921415) to (7.7729362 8.9811152 29.921415) with tilt (-0.038948115 0.064170805 -0.29760734) triclinic box = (-7.7729362 -8.9811152 -29.928879) to (7.7729362 8.9811152 29.928879) with tilt (-0.038948115 0.064170805 -0.29760734) triclinic box = (-7.7729362 -8.9811152 -29.928879) to (7.7729362 8.9811152 29.928879) with tilt (-0.03895783 0.064170805 -0.29760734) triclinic box = (-7.7729362 -8.9811152 -29.928879) to (7.7729362 8.9811152 29.928879) with tilt (-0.03895783 0.064186812 -0.29760734) triclinic box = (-7.7729362 -8.9811152 -29.928879) to (7.7729362 8.9811152 29.928879) with tilt (-0.03895783 0.064186812 -0.29768157) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028878 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569939 estimated relative force accuracy = 9.8083402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.15521093 -7.0804852 -18928.604 -19399.292 -18599.236 -310.5881 -250.24402 2168.3904 -163.27987 -18681.08 -19145.612 -18356.018 -306.52662 -246.97164 2140.0349 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794070 ave 794070 max 794070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794070 Ave neighs/atom = 525.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7748746 -8.9811152 -29.928879) to (7.7748746 8.9811152 29.928879) with tilt (-0.03895783 0.064186812 -0.29768157) triclinic box = (-7.7748746 -8.9833548 -29.928879) to (7.7748746 8.9833548 29.928879) with tilt (-0.03895783 0.064186812 -0.29768157) triclinic box = (-7.7748746 -8.9833548 -29.936342) to (7.7748746 8.9833548 29.936342) with tilt (-0.03895783 0.064186812 -0.29768157) triclinic box = (-7.7748746 -8.9833548 -29.936342) to (7.7748746 8.9833548 29.936342) with tilt (-0.038967546 0.064186812 -0.29768157) triclinic box = (-7.7748746 -8.9833548 -29.936342) to (7.7748746 8.9833548 29.936342) with tilt (-0.038967546 0.064202819 -0.29768157) triclinic box = (-7.7748746 -8.9833548 -29.936342) to (7.7748746 8.9833548 29.936342) with tilt (-0.038967546 0.064202819 -0.29775581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027568 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032593112 estimated relative force accuracy = 9.8153188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.17073838 -7.0803823 -20802.664 -21314.735 -20329.051 -344.69775 -221.7775 2230.9134 -163.2775 -20530.633 -21036.008 -20063.213 -340.19023 -218.87738 2201.7403 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793440 ave 793440 max 793440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793440 Ave neighs/atom = 524.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.776813 -8.9833548 -29.936342) to (7.776813 8.9833548 29.936342) with tilt (-0.038967546 0.064202819 -0.29775581) triclinic box = (-7.776813 -8.9855945 -29.936342) to (7.776813 8.9855945 29.936342) with tilt (-0.038967546 0.064202819 -0.29775581) triclinic box = (-7.776813 -8.9855945 -29.943806) to (7.776813 8.9855945 29.943806) with tilt (-0.038967546 0.064202819 -0.29775581) triclinic box = (-7.776813 -8.9855945 -29.943806) to (7.776813 8.9855945 29.943806) with tilt (-0.038977261 0.064202819 -0.29775581) triclinic box = (-7.776813 -8.9855945 -29.943806) to (7.776813 8.9855945 29.943806) with tilt (-0.038977261 0.064218825 -0.29775581) triclinic box = (-7.776813 -8.9855945 -29.943806) to (7.776813 8.9855945 29.943806) with tilt (-0.038977261 0.064218825 -0.29783004) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026258 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032616298 estimated relative force accuracy = 9.8223012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.18626875 -7.0802696 -22674.773 -23228.266 -22056.786 -378.90733 -193.38051 2293.2645 -163.2749 -22378.261 -22924.516 -21768.355 -373.95246 -190.85173 2263.2761 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793014 ave 793014 max 793014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793014 Ave neighs/atom = 524.48016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7787514 -8.9855945 -29.943806) to (7.7787514 8.9855945 29.943806) with tilt (-0.038977261 0.064218825 -0.29783004) triclinic box = (-7.7787514 -8.9878342 -29.943806) to (7.7787514 8.9878342 29.943806) with tilt (-0.038977261 0.064218825 -0.29783004) triclinic box = (-7.7787514 -8.9878342 -29.95127) to (7.7787514 8.9878342 29.95127) with tilt (-0.038977261 0.064218825 -0.29783004) triclinic box = (-7.7787514 -8.9878342 -29.95127) to (7.7787514 8.9878342 29.95127) with tilt (-0.038986976 0.064218825 -0.29783004) triclinic box = (-7.7787514 -8.9878342 -29.95127) to (7.7787514 8.9878342 29.95127) with tilt (-0.038986976 0.064234832 -0.29783004) triclinic box = (-7.7787514 -8.9878342 -29.95127) to (7.7787514 8.9878342 29.95127) with tilt (-0.038986976 0.064234832 -0.29790428) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639496 estimated relative force accuracy = 9.8292873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.20180135 -7.0801473 -24544.844 -25139.815 -23782.608 -413.07206 -165.09557 2355.5055 -163.27208 -24223.877 -24811.068 -23471.609 -407.67043 -162.93665 2324.7032 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792186 ave 792186 max 792186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792186 Ave neighs/atom = 523.93254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7806897 -8.9878342 -29.95127) to (7.7806897 8.9878342 29.95127) with tilt (-0.038986976 0.064234832 -0.29790428) triclinic box = (-7.7806897 -8.9900739 -29.95127) to (7.7806897 8.9900739 29.95127) with tilt (-0.038986976 0.064234832 -0.29790428) triclinic box = (-7.7806897 -8.9900739 -29.958733) to (7.7806897 8.9900739 29.958733) with tilt (-0.038986976 0.064234832 -0.29790428) triclinic box = (-7.7806897 -8.9900739 -29.958733) to (7.7806897 8.9900739 29.958733) with tilt (-0.038996691 0.064234832 -0.29790428) triclinic box = (-7.7806897 -8.9900739 -29.958733) to (7.7806897 8.9900739 29.958733) with tilt (-0.038996691 0.064250839 -0.29790428) triclinic box = (-7.7806897 -8.9900739 -29.958733) to (7.7806897 8.9900739 29.958733) with tilt (-0.038996691 0.064250839 -0.29797851) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023638 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662707 estimated relative force accuracy = 9.8362773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.21733461 -7.0800157 -26412.981 -27049.248 -25506.673 -447.23754 -136.76594 2417.7406 -163.26904 -26067.585 -26695.533 -25173.129 -441.38914 -134.97748 2386.1244 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791754 ave 791754 max 791754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791754 Ave neighs/atom = 523.64683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826281 -8.9900739 -29.958733) to (7.7826281 8.9900739 29.958733) with tilt (-0.038996691 0.064250839 -0.29797851) triclinic box = (-7.7826281 -8.9923136 -29.958733) to (7.7826281 8.9923136 29.958733) with tilt (-0.038996691 0.064250839 -0.29797851) triclinic box = (-7.7826281 -8.9923136 -29.966197) to (7.7826281 8.9923136 29.966197) with tilt (-0.038996691 0.064250839 -0.29797851) triclinic box = (-7.7826281 -8.9923136 -29.966197) to (7.7826281 8.9923136 29.966197) with tilt (-0.039006406 0.064250839 -0.29797851) triclinic box = (-7.7826281 -8.9923136 -29.966197) to (7.7826281 8.9923136 29.966197) with tilt (-0.039006406 0.064266845 -0.29797851) triclinic box = (-7.7826281 -8.9923136 -29.966197) to (7.7826281 8.9923136 29.966197) with tilt (-0.039006406 0.064266845 -0.29805274) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022328 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032685931 estimated relative force accuracy = 9.843271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.23286908 -7.0798743 -28278.945 -28956.603 -27228.821 -481.44066 -108.48576 2479.8877 -163.26578 -27909.149 -28577.945 -26872.757 -475.14499 -107.06712 2447.4589 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791352 ave 791352 max 791352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791352 Ave neighs/atom = 523.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7845665 -8.9923136 -29.966197) to (7.7845665 8.9923136 29.966197) with tilt (-0.039006406 0.064266845 -0.29805274) triclinic box = (-7.7845665 -8.9945532 -29.966197) to (7.7845665 8.9945532 29.966197) with tilt (-0.039006406 0.064266845 -0.29805274) triclinic box = (-7.7845665 -8.9945532 -29.97366) to (7.7845665 8.9945532 29.97366) with tilt (-0.039006406 0.064266845 -0.29805274) triclinic box = (-7.7845665 -8.9945532 -29.97366) to (7.7845665 8.9945532 29.97366) with tilt (-0.039016121 0.064266845 -0.29805274) triclinic box = (-7.7845665 -8.9945532 -29.97366) to (7.7845665 8.9945532 29.97366) with tilt (-0.039016121 0.064282852 -0.29805274) triclinic box = (-7.7845665 -8.9945532 -29.97366) to (7.7845665 8.9945532 29.97366) with tilt (-0.039016121 0.064282852 -0.29812698) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021018 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032709167 estimated relative force accuracy = 9.8502685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.24840635 -7.0797233 -30142.913 -30861.878 -28948.938 -515.52071 -80.110615 2541.9773 -163.2623 -29748.742 -30458.305 -28570.38 -508.77938 -79.06303 2508.7366 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14656 ave 14656 max 14656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790554 ave 790554 max 790554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790554 Ave neighs/atom = 522.85317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7865049 -8.9945532 -29.97366) to (7.7865049 8.9945532 29.97366) with tilt (-0.039016121 0.064282852 -0.29812698) triclinic box = (-7.7865049 -8.9967929 -29.97366) to (7.7865049 8.9967929 29.97366) with tilt (-0.039016121 0.064282852 -0.29812698) triclinic box = (-7.7865049 -8.9967929 -29.981124) to (7.7865049 8.9967929 29.981124) with tilt (-0.039016121 0.064282852 -0.29812698) triclinic box = (-7.7865049 -8.9967929 -29.981124) to (7.7865049 8.9967929 29.981124) with tilt (-0.039025837 0.064282852 -0.29812698) triclinic box = (-7.7865049 -8.9967929 -29.981124) to (7.7865049 8.9967929 29.981124) with tilt (-0.039025837 0.064298859 -0.29812698) triclinic box = (-7.7865049 -8.9967929 -29.981124) to (7.7865049 8.9967929 29.981124) with tilt (-0.039025837 0.064298859 -0.29820121) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019709 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032732416 estimated relative force accuracy = 9.8572698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.26394458 -7.0795625 -32004.789 -32764.967 -30667.202 -549.57337 -51.849925 2604.0191 -163.25859 -31586.271 -32336.508 -30266.175 -542.38675 -51.171897 2569.9671 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789822 ave 789822 max 789822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789822 Ave neighs/atom = 522.36905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7884433 -8.9967929 -29.981124) to (7.7884433 8.9967929 29.981124) with tilt (-0.039025837 0.064298859 -0.29820121) triclinic box = (-7.7884433 -8.9990326 -29.981124) to (7.7884433 8.9990326 29.981124) with tilt (-0.039025837 0.064298859 -0.29820121) triclinic box = (-7.7884433 -8.9990326 -29.988587) to (7.7884433 8.9990326 29.988587) with tilt (-0.039025837 0.064298859 -0.29820121) triclinic box = (-7.7884433 -8.9990326 -29.988587) to (7.7884433 8.9990326 29.988587) with tilt (-0.039035552 0.064298859 -0.29820121) triclinic box = (-7.7884433 -8.9990326 -29.988587) to (7.7884433 8.9990326 29.988587) with tilt (-0.039035552 0.064314865 -0.29820121) triclinic box = (-7.7884433 -8.9990326 -29.988587) to (7.7884433 8.9990326 29.988587) with tilt (-0.039035552 0.064314865 -0.29827545) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290184 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032755677 estimated relative force accuracy = 9.8642748e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.27948409 -7.0793922 -33864.707 -34666.412 -32383.6 -583.60795 -23.591298 2665.9706 -163.25466 -33421.867 -34213.088 -31960.128 -575.97627 -23.282801 2631.1085 Loop time of 5.32e-07 on 1 procs for 0 steps with 1512 atoms 188.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.32e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14592 ave 14592 max 14592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789228 ave 789228 max 789228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789228 Ave neighs/atom = 521.97619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7903817 -8.9990326 -29.988587) to (7.7903817 8.9990326 29.988587) with tilt (-0.039035552 0.064314865 -0.29827545) triclinic box = (-7.7903817 -9.0012723 -29.988587) to (7.7903817 9.0012723 29.988587) with tilt (-0.039035552 0.064314865 -0.29827545) triclinic box = (-7.7903817 -9.0012723 -29.996051) to (7.7903817 9.0012723 29.996051) with tilt (-0.039035552 0.064314865 -0.29827545) triclinic box = (-7.7903817 -9.0012723 -29.996051) to (7.7903817 9.0012723 29.996051) with tilt (-0.039045267 0.064314865 -0.29827545) triclinic box = (-7.7903817 -9.0012723 -29.996051) to (7.7903817 9.0012723 29.996051) with tilt (-0.039045267 0.064330872 -0.29827545) triclinic box = (-7.7903817 -9.0012723 -29.996051) to (7.7903817 9.0012723 29.996051) with tilt (-0.039045267 0.064330872 -0.29834968) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017091 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032778951 estimated relative force accuracy = 9.8712837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.29502531 -7.0792125 -35722.795 -36565.781 -34098.079 -617.66666 4.6102205 2727.8784 -163.25052 -35255.657 -36087.62 -33652.187 -609.58959 4.5499339 2692.2066 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788586 ave 788586 max 788586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788586 Ave neighs/atom = 521.55159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923201 -9.0012723 -29.996051) to (7.7923201 9.0012723 29.996051) with tilt (-0.039045267 0.064330872 -0.29834968) triclinic box = (-7.7923201 -9.003512 -29.996051) to (7.7923201 9.003512 29.996051) with tilt (-0.039045267 0.064330872 -0.29834968) triclinic box = (-7.7923201 -9.003512 -30.003514) to (7.7923201 9.003512 30.003514) with tilt (-0.039045267 0.064330872 -0.29834968) triclinic box = (-7.7923201 -9.003512 -30.003514) to (7.7923201 9.003512 30.003514) with tilt (-0.039054982 0.064330872 -0.29834968) triclinic box = (-7.7923201 -9.003512 -30.003514) to (7.7923201 9.003512 30.003514) with tilt (-0.039054982 0.064346879 -0.29834968) triclinic box = (-7.7923201 -9.003512 -30.003514) to (7.7923201 9.003512 30.003514) with tilt (-0.039054982 0.064346879 -0.29842392) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015783 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032802237 estimated relative force accuracy = 9.8782963e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22422 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0.3105683 -7.0790232 -37578.779 -38463.027 -35810.695 -651.67845 32.837599 2789.6916 -163.24615 -37087.372 -37960.056 -35342.408 -643.15662 32.408191 2753.2116 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787872 ave 787872 max 787872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787872 Ave neighs/atom = 521.07937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 462.80120686685103237 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7535523 -9.003512 -30.003514) to (7.7535523 9.003512 30.003514) with tilt (-0.039054982 0.064346879 -0.29842392) triclinic box = (-7.7535523 -8.9587184 -30.003514) to (7.7535523 8.9587184 30.003514) with tilt (-0.039054982 0.064346879 -0.29842392) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.039054982 0.064346879 -0.29842392) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064346879 -0.29842392) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29842392) triclinic box = (-7.7535523 -8.9587184 -29.854243) to (7.7535523 8.9587184 29.854243) with tilt (-0.038860679 0.064026745 -0.29693922) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041995 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338896 estimated relative force accuracy = 9.7387623e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22422 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22422 0 -7.0809928 -76.882383 -133.26843 -1196.6492 31.857573 -536.13511 1539.8507 -163.29157 -75.877013 -131.52571 -1181.0009 31.44098 -529.12421 1519.7145 22436 0 -7.0809968 20.166623 25.489742 16.680842 -4.974113 -278.80289 534.91687 -163.29167 19.90291 25.156419 16.462711 -4.9090679 -275.15706 527.92191 Loop time of 0.768408 on 1 procs for 14 steps with 1512 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 = -163.291574581828 -163.291665740319 -163.291665740319 Force two-norm initial, final = 310.3676 42.934839 Force max component initial, final = 285.73948 38.327388 Final line search alpha, max atom move = 1.0191798e-08 3.90625e-07 Iterations, force evaluations = 14 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39509 | 0.39509 | 0.39509 | 0.0 | 51.42 Bond | 0.025869 | 0.025869 | 0.025869 | 0.0 | 3.37 Kspace | 0.12995 | 0.12995 | 0.12995 | 0.0 | 16.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011687 | 0.0011687 | 0.0011687 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00015517 | 0.00015517 | 0.00015517 | 0.0 | 0.02 Other | | 0.2162 | | | 28.13 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799416 ave 799416 max 799416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799416 Ave neighs/atom = 528.71429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041754 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348641 estimated relative force accuracy = 9.7416972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22436 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22436 0.01465137 -7.0809968 20.161854 24.905224 16.677137 -5.0108295 -278.80749 534.88181 -163.29167 19.898203 24.579545 16.459055 -4.9453042 -275.1616 527.8873 22559 0.00042613826 -7.0809989 -69.404431 -123.06296 -1014.1899 34.99428 -479.61097 1451.8922 -163.29172 -68.496848 -121.4537 -1000.9276 34.536669 -473.33922 1432.9062 Loop time of 2.74614 on 1 procs for 123 steps with 1512 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 = -163.291665733865 -163.291715087235 -163.291715255657 Force two-norm initial, final = 9.0067005 0.23029351 Force max component initial, final = 0.33786862 0.0098269819 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 123 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 72.02 Bond | 0.11534 | 0.11534 | 0.11534 | 0.0 | 4.20 Kspace | 0.64335 | 0.64335 | 0.64335 | 0.0 | 23.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058084 | 0.0058084 | 0.0058084 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003823 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799548 ave 799548 max 799548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799548 Ave neighs/atom = 528.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-7.7148495 -8.9588408 -29.847585) to (7.7148495 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.7148495 -8.9140466 -29.847585) to (7.7148495 8.9140466 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.7148495 -8.9140466 -29.698347) to (7.7148495 8.9140466 29.698347) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.7148495 -8.9140466 -29.698347) to (7.7148495 8.9140466 29.698347) with tilt (-0.038904607 0.057858928 -0.27661316) triclinic box = (-7.7148495 -8.9140466 -29.698347) to (7.7148495 8.9140466 29.698347) with tilt (-0.038904607 0.057569633 -0.27661316) triclinic box = (-7.7148495 -8.9140466 -29.698347) to (7.7148495 8.9140466 29.698347) with tilt (-0.038904607 0.057569633 -0.2752301) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2906805 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031890156 estimated relative force accuracy = 9.6036257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.30993199 -7.0791406 38262.732 39046.182 34388.468 727.36171 -1056.0769 172.04081 -163.24886 37762.381 38535.586 33938.779 717.8502 -1042.2669 169.79108 Loop time of 7.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811269 ave 811269 max 811269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811269 Ave neighs/atom = 536.55357 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7167879 -8.9140466 -29.698347) to (7.7167879 8.9140466 29.698347) with tilt (-0.038904607 0.057569633 -0.2752301) triclinic box = (-7.7167879 -8.9162864 -29.698347) to (7.7167879 8.9162864 29.698347) with tilt (-0.038904607 0.057569633 -0.2752301) triclinic box = (-7.7167879 -8.9162864 -29.705809) to (7.7167879 8.9162864 29.705809) with tilt (-0.038904607 0.057569633 -0.2752301) triclinic box = (-7.7167879 -8.9162864 -29.705809) to (7.7167879 8.9162864 29.705809) with tilt (-0.038914382 0.057569633 -0.2752301) triclinic box = (-7.7167879 -8.9162864 -29.705809) to (7.7167879 8.9162864 29.705809) with tilt (-0.038914382 0.057584098 -0.2752301) triclinic box = (-7.7167879 -8.9162864 -29.705809) to (7.7167879 8.9162864 29.705809) with tilt (-0.038914382 0.057584098 -0.27529925) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066734 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031912961 estimated relative force accuracy = 9.6104934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.29444906 -7.0793248 36325.967 37067.553 32599.454 692.56294 -1026.9662 236.76308 -163.25311 35850.942 36582.831 32173.16 683.50648 -1013.5368 233.66699 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810504 ave 810504 max 810504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810504 Ave neighs/atom = 536.04762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7187263 -8.9162864 -29.705809) to (7.7187263 8.9162864 29.705809) with tilt (-0.038914382 0.057584098 -0.27529925) triclinic box = (-7.7187263 -8.9185261 -29.705809) to (7.7187263 8.9185261 29.705809) with tilt (-0.038914382 0.057584098 -0.27529925) triclinic box = (-7.7187263 -8.9185261 -29.713271) to (7.7187263 8.9185261 29.713271) with tilt (-0.038914382 0.057584098 -0.27529925) triclinic box = (-7.7187263 -8.9185261 -29.713271) to (7.7187263 8.9185261 29.713271) with tilt (-0.038924157 0.057584098 -0.27529925) triclinic box = (-7.7187263 -8.9185261 -29.713271) to (7.7187263 8.9185261 29.713271) with tilt (-0.038924157 0.057598562 -0.27529925) triclinic box = (-7.7187263 -8.9185261 -29.713271) to (7.7187263 8.9185261 29.713271) with tilt (-0.038924157 0.057598562 -0.2753684) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065417 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031935779 estimated relative force accuracy = 9.6173649e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.27896675 -7.0794995 34391.374 35091.006 30812.363 657.79694 -997.86901 301.36564 -163.25714 33941.648 34632.13 30409.438 649.1951 -984.82014 297.42476 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810054 ave 810054 max 810054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810054 Ave neighs/atom = 535.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7206647 -8.9185261 -29.713271) to (7.7206647 8.9185261 29.713271) with tilt (-0.038924157 0.057598562 -0.2753684) triclinic box = (-7.7206647 -8.9207658 -29.713271) to (7.7206647 8.9207658 29.713271) with tilt (-0.038924157 0.057598562 -0.2753684) triclinic box = (-7.7206647 -8.9207658 -29.720733) to (7.7206647 8.9207658 29.720733) with tilt (-0.038924157 0.057598562 -0.2753684) triclinic box = (-7.7206647 -8.9207658 -29.720733) to (7.7206647 8.9207658 29.720733) with tilt (-0.038933932 0.057598562 -0.2753684) triclinic box = (-7.7206647 -8.9207658 -29.720733) to (7.7206647 8.9207658 29.720733) with tilt (-0.038933932 0.057613027 -0.2753684) triclinic box = (-7.7206647 -8.9207658 -29.720733) to (7.7206647 8.9207658 29.720733) with tilt (-0.038933932 0.057613027 -0.27543756) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064101 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031958609 estimated relative force accuracy = 9.6242402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.26348328 -7.0796646 32458.876 33116.639 29027.262 622.98663 -968.82213 365.93189 -163.26095 32034.42 32683.582 28647.68 614.84 -956.1531 361.14669 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14782 ave 14782 max 14782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809490 ave 809490 max 809490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809490 Ave neighs/atom = 535.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7226031 -8.9207658 -29.720733) to (7.7226031 8.9207658 29.720733) with tilt (-0.038933932 0.057613027 -0.27543756) triclinic box = (-7.7226031 -8.9230055 -29.720733) to (7.7226031 8.9230055 29.720733) with tilt (-0.038933932 0.057613027 -0.27543756) triclinic box = (-7.7226031 -8.9230055 -29.728195) to (7.7226031 8.9230055 29.728195) with tilt (-0.038933932 0.057613027 -0.27543756) triclinic box = (-7.7226031 -8.9230055 -29.728195) to (7.7226031 8.9230055 29.728195) with tilt (-0.038943707 0.057613027 -0.27543756) triclinic box = (-7.7226031 -8.9230055 -29.728195) to (7.7226031 8.9230055 29.728195) with tilt (-0.038943707 0.057627492 -0.27543756) triclinic box = (-7.7226031 -8.9230055 -29.728195) to (7.7226031 8.9230055 29.728195) with tilt (-0.038943707 0.057627492 -0.27550671) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062784 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031981452 estimated relative force accuracy = 9.6311192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.24799765 -7.0798199 30528.538 31144.429 27244.201 588.16007 -939.832 430.47352 -163.26453 30129.325 30737.161 26887.936 580.46886 -927.54206 424.84433 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808896 ave 808896 max 808896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808896 Ave neighs/atom = 534.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7245415 -8.9230055 -29.728195) to (7.7245415 8.9230055 29.728195) with tilt (-0.038943707 0.057627492 -0.27550671) triclinic box = (-7.7245415 -8.9252452 -29.728195) to (7.7245415 8.9252452 29.728195) with tilt (-0.038943707 0.057627492 -0.27550671) triclinic box = (-7.7245415 -8.9252452 -29.735656) to (7.7245415 8.9252452 29.735656) with tilt (-0.038943707 0.057627492 -0.27550671) triclinic box = (-7.7245415 -8.9252452 -29.735656) to (7.7245415 8.9252452 29.735656) with tilt (-0.038953482 0.057627492 -0.27550671) triclinic box = (-7.7245415 -8.9252452 -29.735656) to (7.7245415 8.9252452 29.735656) with tilt (-0.038953482 0.057641957 -0.27550671) triclinic box = (-7.7245415 -8.9252452 -29.735656) to (7.7245415 8.9252452 29.735656) with tilt (-0.038953482 0.057641957 -0.27557586) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061468 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032004307 estimated relative force accuracy = 9.638002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.23251033 -7.0799655 28600.364 29174.355 25463.111 553.50809 -910.86281 494.82669 -163.26788 28226.365 28792.849 25130.136 546.27001 -898.9517 488.35598 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808344 ave 808344 max 808344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808344 Ave neighs/atom = 534.61905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7264799 -8.9252452 -29.735656) to (7.7264799 8.9252452 29.735656) with tilt (-0.038953482 0.057641957 -0.27557586) triclinic box = (-7.7264799 -8.9274849 -29.735656) to (7.7264799 8.9274849 29.735656) with tilt (-0.038953482 0.057641957 -0.27557586) triclinic box = (-7.7264799 -8.9274849 -29.743118) to (7.7264799 8.9274849 29.743118) with tilt (-0.038953482 0.057641957 -0.27557586) triclinic box = (-7.7264799 -8.9274849 -29.743118) to (7.7264799 8.9274849 29.743118) with tilt (-0.038963257 0.057641957 -0.27557586) triclinic box = (-7.7264799 -8.9274849 -29.743118) to (7.7264799 8.9274849 29.743118) with tilt (-0.038963257 0.057656421 -0.27557586) triclinic box = (-7.7264799 -8.9274849 -29.743118) to (7.7264799 8.9274849 29.743118) with tilt (-0.038963257 0.057656421 -0.27564502) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060153 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032027175 estimated relative force accuracy = 9.6448886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.21702178 -7.0801016 26674.303 27206.345 23684.064 518.75267 -881.89903 559.1281 -163.27102 26325.49 26850.575 23374.354 511.96908 -870.36667 551.81653 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807804 ave 807804 max 807804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807804 Ave neighs/atom = 534.2619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7284183 -8.9274849 -29.743118) to (7.7284183 8.9274849 29.743118) with tilt (-0.038963257 0.057656421 -0.27564502) triclinic box = (-7.7284183 -8.9297246 -29.743118) to (7.7284183 8.9297246 29.743118) with tilt (-0.038963257 0.057656421 -0.27564502) triclinic box = (-7.7284183 -8.9297246 -29.75058) to (7.7284183 8.9297246 29.75058) with tilt (-0.038963257 0.057656421 -0.27564502) triclinic box = (-7.7284183 -8.9297246 -29.75058) to (7.7284183 8.9297246 29.75058) with tilt (-0.038973032 0.057656421 -0.27564502) triclinic box = (-7.7284183 -8.9297246 -29.75058) to (7.7284183 8.9297246 29.75058) with tilt (-0.038973032 0.057670886 -0.27564502) triclinic box = (-7.7284183 -8.9297246 -29.75058) to (7.7284183 8.9297246 29.75058) with tilt (-0.038973032 0.057670886 -0.27571417) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058837 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032050055 estimated relative force accuracy = 9.6517789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.20153149 -7.0802277 24750.381 25240.505 21907.097 484.11279 -853.079 623.33471 -163.27393 24426.726 24910.441 21620.624 477.78218 -841.92351 615.18353 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807192 ave 807192 max 807192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807192 Ave neighs/atom = 533.85714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7303567 -8.9297246 -29.75058) to (7.7303567 8.9297246 29.75058) with tilt (-0.038973032 0.057670886 -0.27571417) triclinic box = (-7.7303567 -8.9319643 -29.75058) to (7.7303567 8.9319643 29.75058) with tilt (-0.038973032 0.057670886 -0.27571417) triclinic box = (-7.7303567 -8.9319643 -29.758042) to (7.7303567 8.9319643 29.758042) with tilt (-0.038973032 0.057670886 -0.27571417) triclinic box = (-7.7303567 -8.9319643 -29.758042) to (7.7303567 8.9319643 29.758042) with tilt (-0.038982807 0.057670886 -0.27571417) triclinic box = (-7.7303567 -8.9319643 -29.758042) to (7.7303567 8.9319643 29.758042) with tilt (-0.038982807 0.057685351 -0.27571417) triclinic box = (-7.7303567 -8.9319643 -29.758042) to (7.7303567 8.9319643 29.758042) with tilt (-0.038982807 0.057685351 -0.27578332) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057522 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032072948 estimated relative force accuracy = 9.6586731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.18603915 -7.0803446 22828.563 23276.849 20132.01 449.40528 -824.18985 687.48759 -163.27663 22530.04 22972.464 19868.749 443.52853 -813.41214 678.4975 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806460 ave 806460 max 806460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806460 Ave neighs/atom = 533.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7322951 -8.9319643 -29.758042) to (7.7322951 8.9319643 29.758042) with tilt (-0.038982807 0.057685351 -0.27578332) triclinic box = (-7.7322951 -8.934204 -29.758042) to (7.7322951 8.934204 29.758042) with tilt (-0.038982807 0.057685351 -0.27578332) triclinic box = (-7.7322951 -8.934204 -29.765504) to (7.7322951 8.934204 29.765504) with tilt (-0.038982807 0.057685351 -0.27578332) triclinic box = (-7.7322951 -8.934204 -29.765504) to (7.7322951 8.934204 29.765504) with tilt (-0.038992582 0.057685351 -0.27578332) triclinic box = (-7.7322951 -8.934204 -29.765504) to (7.7322951 8.934204 29.765504) with tilt (-0.038992582 0.057699816 -0.27578332) triclinic box = (-7.7322951 -8.934204 -29.765504) to (7.7322951 8.934204 29.765504) with tilt (-0.038992582 0.057699816 -0.27585248) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056207 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032095854 estimated relative force accuracy = 9.665571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.17054289 -7.0804515 20908.966 21315.328 18359.064 414.75979 -795.31941 751.53931 -163.27909 20635.545 21036.593 18118.987 409.33608 -784.91923 741.71163 Loop time of 9.41e-07 on 1 procs for 0 steps with 1512 atoms 212.5% 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 | | 9.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805800 ave 805800 max 805800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805800 Ave neighs/atom = 532.93651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7342335 -8.934204 -29.765504) to (7.7342335 8.934204 29.765504) with tilt (-0.038992582 0.057699816 -0.27585248) triclinic box = (-7.7342335 -8.9364437 -29.765504) to (7.7342335 8.9364437 29.765504) with tilt (-0.038992582 0.057699816 -0.27585248) triclinic box = (-7.7342335 -8.9364437 -29.772966) to (7.7342335 8.9364437 29.772966) with tilt (-0.038992582 0.057699816 -0.27585248) triclinic box = (-7.7342335 -8.9364437 -29.772966) to (7.7342335 8.9364437 29.772966) with tilt (-0.039002357 0.057699816 -0.27585248) triclinic box = (-7.7342335 -8.9364437 -29.772966) to (7.7342335 8.9364437 29.772966) with tilt (-0.039002357 0.05771428 -0.27585248) triclinic box = (-7.7342335 -8.9364437 -29.772966) to (7.7342335 8.9364437 29.772966) with tilt (-0.039002357 0.05771428 -0.27592163) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054892 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032118772 estimated relative force accuracy = 9.6724727e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.15504778 -7.0805491 18991.407 19355.898 16588.016 380.1693 -766.51348 815.49414 -163.28134 18743.061 19102.786 16371.099 375.19793 -756.48999 804.83014 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805350 ave 805350 max 805350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805350 Ave neighs/atom = 532.63889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7361719 -8.9364437 -29.772966) to (7.7361719 8.9364437 29.772966) with tilt (-0.039002357 0.05771428 -0.27592163) triclinic box = (-7.7361719 -8.9386835 -29.772966) to (7.7361719 8.9386835 29.772966) with tilt (-0.039002357 0.05771428 -0.27592163) triclinic box = (-7.7361719 -8.9386835 -29.780428) to (7.7361719 8.9386835 29.780428) with tilt (-0.039002357 0.05771428 -0.27592163) triclinic box = (-7.7361719 -8.9386835 -29.780428) to (7.7361719 8.9386835 29.780428) with tilt (-0.039012132 0.05771428 -0.27592163) triclinic box = (-7.7361719 -8.9386835 -29.780428) to (7.7361719 8.9386835 29.780428) with tilt (-0.039012132 0.057728745 -0.27592163) triclinic box = (-7.7361719 -8.9386835 -29.780428) to (7.7361719 8.9386835 29.780428) with tilt (-0.039012132 0.057728745 -0.27599078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053577 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032141702 estimated relative force accuracy = 9.6793781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.13955213 -7.080637 17075.869 17398.734 14819.056 345.36026 -737.73592 879.42414 -163.28337 16852.572 17171.215 14625.271 340.84408 -728.08874 867.92414 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804858 ave 804858 max 804858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804858 Ave neighs/atom = 532.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7381103 -8.9386835 -29.780428) to (7.7381103 8.9386835 29.780428) with tilt (-0.039012132 0.057728745 -0.27599078) triclinic box = (-7.7381103 -8.9409232 -29.780428) to (7.7381103 8.9409232 29.780428) with tilt (-0.039012132 0.057728745 -0.27599078) triclinic box = (-7.7381103 -8.9409232 -29.78789) to (7.7381103 8.9409232 29.78789) with tilt (-0.039012132 0.057728745 -0.27599078) triclinic box = (-7.7381103 -8.9409232 -29.78789) to (7.7381103 8.9409232 29.78789) with tilt (-0.039021907 0.057728745 -0.27599078) triclinic box = (-7.7381103 -8.9409232 -29.78789) to (7.7381103 8.9409232 29.78789) with tilt (-0.039021907 0.05774321 -0.27599078) triclinic box = (-7.7381103 -8.9409232 -29.78789) to (7.7381103 8.9409232 29.78789) with tilt (-0.039021907 0.05774321 -0.27605994) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052262 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032164645 estimated relative force accuracy = 9.6862874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.12405305 -7.0807154 15162.433 15443.614 13052.022 310.65486 -708.97072 943.24338 -163.28518 14964.158 15241.662 12881.344 306.59251 -699.6997 930.90884 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804336 ave 804336 max 804336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804336 Ave neighs/atom = 531.96825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7400487 -8.9409232 -29.78789) to (7.7400487 8.9409232 29.78789) with tilt (-0.039021907 0.05774321 -0.27605994) triclinic box = (-7.7400487 -8.9431629 -29.78789) to (7.7400487 8.9431629 29.78789) with tilt (-0.039021907 0.05774321 -0.27605994) triclinic box = (-7.7400487 -8.9431629 -29.795352) to (7.7400487 8.9431629 29.795352) with tilt (-0.039021907 0.05774321 -0.27605994) triclinic box = (-7.7400487 -8.9431629 -29.795352) to (7.7400487 8.9431629 29.795352) with tilt (-0.039031682 0.05774321 -0.27605994) triclinic box = (-7.7400487 -8.9431629 -29.795352) to (7.7400487 8.9431629 29.795352) with tilt (-0.039031682 0.057757674 -0.27605994) triclinic box = (-7.7400487 -8.9431629 -29.795352) to (7.7400487 8.9431629 29.795352) with tilt (-0.039031682 0.057757674 -0.27612909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050948 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032187601 estimated relative force accuracy = 9.6932004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.10855314 -7.0807845 13250.874 13490.449 11286.902 276.11078 -680.15571 1007.107 -163.28677 13077.596 13314.038 11139.306 272.50015 -671.2615 993.93733 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803592 ave 803592 max 803592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803592 Ave neighs/atom = 531.47619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7419871 -8.9431629 -29.795352) to (7.7419871 8.9431629 29.795352) with tilt (-0.039031682 0.057757674 -0.27612909) triclinic box = (-7.7419871 -8.9454026 -29.795352) to (7.7419871 8.9454026 29.795352) with tilt (-0.039031682 0.057757674 -0.27612909) triclinic box = (-7.7419871 -8.9454026 -29.802813) to (7.7419871 8.9454026 29.802813) with tilt (-0.039031682 0.057757674 -0.27612909) triclinic box = (-7.7419871 -8.9454026 -29.802813) to (7.7419871 8.9454026 29.802813) with tilt (-0.039041457 0.057757674 -0.27612909) triclinic box = (-7.7419871 -8.9454026 -29.802813) to (7.7419871 8.9454026 29.802813) with tilt (-0.039041457 0.057772139 -0.27612909) triclinic box = (-7.7419871 -8.9454026 -29.802813) to (7.7419871 8.9454026 29.802813) with tilt (-0.039041457 0.057772139 -0.27619824) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049634 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032210569 estimated relative force accuracy = 9.7001172e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.093051029 -7.0808438 11341.463 11539.3 9523.9334 241.65217 -651.41598 1070.8359 -163.28814 11193.153 11388.403 9399.3914 238.49215 -642.89759 1056.8328 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802938 ave 802938 max 802938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802938 Ave neighs/atom = 531.04365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439255 -8.9454026 -29.802813) to (7.7439255 8.9454026 29.802813) with tilt (-0.039041457 0.057772139 -0.27619824) triclinic box = (-7.7439255 -8.9476423 -29.802813) to (7.7439255 8.9476423 29.802813) with tilt (-0.039041457 0.057772139 -0.27619824) triclinic box = (-7.7439255 -8.9476423 -29.810275) to (7.7439255 8.9476423 29.810275) with tilt (-0.039041457 0.057772139 -0.27619824) triclinic box = (-7.7439255 -8.9476423 -29.810275) to (7.7439255 8.9476423 29.810275) with tilt (-0.039051232 0.057772139 -0.27619824) triclinic box = (-7.7439255 -8.9476423 -29.810275) to (7.7439255 8.9476423 29.810275) with tilt (-0.039051232 0.057786604 -0.27619824) triclinic box = (-7.7439255 -8.9476423 -29.810275) to (7.7439255 8.9476423 29.810275) with tilt (-0.039051232 0.057786604 -0.2762674) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904832 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003223355 estimated relative force accuracy = 9.7070377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.077546684 -7.0808938 9434.1687 9590.4877 7762.7274 207.25412 -622.60549 1134.5738 -163.28929 9310.8006 9465.0755 7661.2163 204.54391 -614.46384 1119.7373 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802284 ave 802284 max 802284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802284 Ave neighs/atom = 530.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7458639 -8.9476423 -29.810275) to (7.7458639 8.9476423 29.810275) with tilt (-0.039051232 0.057786604 -0.2762674) triclinic box = (-7.7458639 -8.949882 -29.810275) to (7.7458639 8.949882 29.810275) with tilt (-0.039051232 0.057786604 -0.2762674) triclinic box = (-7.7458639 -8.949882 -29.817737) to (7.7458639 8.949882 29.817737) with tilt (-0.039051232 0.057786604 -0.2762674) triclinic box = (-7.7458639 -8.949882 -29.817737) to (7.7458639 8.949882 29.817737) with tilt (-0.039061007 0.057786604 -0.2762674) triclinic box = (-7.7458639 -8.949882 -29.817737) to (7.7458639 8.949882 29.817737) with tilt (-0.039061007 0.057801069 -0.2762674) triclinic box = (-7.7458639 -8.949882 -29.817737) to (7.7458639 8.949882 29.817737) with tilt (-0.039061007 0.057801069 -0.27633655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047006 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032256543 estimated relative force accuracy = 9.7139621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.06204206 -7.0809338 7529.3404 7643.7112 6003.4616 172.70669 -593.91943 1198.2625 -163.29021 7430.8812 7543.7564 5924.9559 170.44825 -586.1529 1182.5932 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801696 ave 801696 max 801696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801696 Ave neighs/atom = 530.22222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478023 -8.949882 -29.817737) to (7.7478023 8.949882 29.817737) with tilt (-0.039061007 0.057801069 -0.27633655) triclinic box = (-7.7478023 -8.9521217 -29.817737) to (7.7478023 8.9521217 29.817737) with tilt (-0.039061007 0.057801069 -0.27633655) triclinic box = (-7.7478023 -8.9521217 -29.825199) to (7.7478023 8.9521217 29.825199) with tilt (-0.039061007 0.057801069 -0.27633655) triclinic box = (-7.7478023 -8.9521217 -29.825199) to (7.7478023 8.9521217 29.825199) with tilt (-0.039070782 0.057801069 -0.27633655) triclinic box = (-7.7478023 -8.9521217 -29.825199) to (7.7478023 8.9521217 29.825199) with tilt (-0.039070782 0.057815533 -0.27633655) triclinic box = (-7.7478023 -8.9521217 -29.825199) to (7.7478023 8.9521217 29.825199) with tilt (-0.039070782 0.057815533 -0.2764057) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045693 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032279549 estimated relative force accuracy = 9.7208902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.046536747 -7.080964 5626.6214 5698.9379 4246.219 138.33055 -565.32286 1261.816 -163.29091 5553.0436 5624.4144 4190.6924 136.52164 -557.93029 1245.3155 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801336 ave 801336 max 801336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801336 Ave neighs/atom = 529.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7497407 -8.9521217 -29.825199) to (7.7497407 8.9521217 29.825199) with tilt (-0.039070782 0.057815533 -0.2764057) triclinic box = (-7.7497407 -8.9543614 -29.825199) to (7.7497407 8.9543614 29.825199) with tilt (-0.039070782 0.057815533 -0.2764057) triclinic box = (-7.7497407 -8.9543614 -29.832661) to (7.7497407 8.9543614 29.832661) with tilt (-0.039070782 0.057815533 -0.2764057) triclinic box = (-7.7497407 -8.9543614 -29.832661) to (7.7497407 8.9543614 29.832661) with tilt (-0.039080557 0.057815533 -0.2764057) triclinic box = (-7.7497407 -8.9543614 -29.832661) to (7.7497407 8.9543614 29.832661) with tilt (-0.039080557 0.057829998 -0.2764057) triclinic box = (-7.7497407 -8.9543614 -29.832661) to (7.7497407 8.9543614 29.832661) with tilt (-0.039080557 0.057829998 -0.27647486) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904438 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032302567 estimated relative force accuracy = 9.7278221e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.031028267 -7.0809852 3725.9788 3756.2941 2490.7414 103.71996 -536.66598 1325.268 -163.2914 3677.2551 3707.174 2458.1706 102.36364 -529.64814 1307.9378 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800748 ave 800748 max 800748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800748 Ave neighs/atom = 529.59524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7516791 -8.9543614 -29.832661) to (7.7516791 8.9543614 29.832661) with tilt (-0.039080557 0.057829998 -0.27647486) triclinic box = (-7.7516791 -8.9566011 -29.832661) to (7.7516791 8.9566011 29.832661) with tilt (-0.039080557 0.057829998 -0.27647486) triclinic box = (-7.7516791 -8.9566011 -29.840123) to (7.7516791 8.9566011 29.840123) with tilt (-0.039080557 0.057829998 -0.27647486) triclinic box = (-7.7516791 -8.9566011 -29.840123) to (7.7516791 8.9566011 29.840123) with tilt (-0.039090332 0.057829998 -0.27647486) triclinic box = (-7.7516791 -8.9566011 -29.840123) to (7.7516791 8.9566011 29.840123) with tilt (-0.039090332 0.057844463 -0.27647486) triclinic box = (-7.7516791 -8.9566011 -29.840123) to (7.7516791 8.9566011 29.840123) with tilt (-0.039090332 0.057844463 -0.27654401) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043067 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032325598 estimated relative force accuracy = 9.7347578e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.015518242 -7.080997 1827.3246 1815.5157 737.21357 69.316147 -508.13103 1388.6039 -163.29167 1803.4291 1791.7747 727.57323 68.409719 -501.48633 1370.4455 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800148 ave 800148 max 800148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800148 Ave neighs/atom = 529.19841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7536175 -8.9566011 -29.840123) to (7.7536175 8.9566011 29.840123) with tilt (-0.039090332 0.057844463 -0.27654401) triclinic box = (-7.7536175 -8.9588408 -29.840123) to (7.7536175 8.9588408 29.840123) with tilt (-0.039090332 0.057844463 -0.27654401) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039090332 0.057844463 -0.27654401) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.057844463 -0.27654401) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27654401) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041754 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348641 estimated relative force accuracy = 9.7416972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.00042613826 -7.0809989 -69.404431 -123.06296 -1014.1899 34.99428 -479.61097 1451.8922 -163.29172 -68.496848 -121.4537 -1000.9276 34.536669 -473.33922 1432.9062 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799566 ave 799566 max 799566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799566 Ave neighs/atom = 528.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.755556 -8.9588408 -29.847585) to (7.755556 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.755556 -8.9610806 -29.847585) to (7.755556 8.9610806 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.755556 -8.9610806 -29.855047) to (7.755556 8.9610806 29.855047) with tilt (-0.039100107 0.057858928 -0.27661316) triclinic box = (-7.755556 -8.9610806 -29.855047) to (7.755556 8.9610806 29.855047) with tilt (-0.039109882 0.057858928 -0.27661316) triclinic box = (-7.755556 -8.9610806 -29.855047) to (7.755556 8.9610806 29.855047) with tilt (-0.039109882 0.057873392 -0.27661316) triclinic box = (-7.755556 -8.9610806 -29.855047) to (7.755556 8.9610806 29.855047) with tilt (-0.039109882 0.057873392 -0.27668232) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040441 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032371697 estimated relative force accuracy = 9.7486405e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.015525485 -7.0809914 -1964.2754 -2059.4938 -2763.5891 0.71865102 -451.11724 1515.1716 -163.29154 -1938.5891 -2032.5624 -2727.4504 0.70925341 -445.2181 1495.3581 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798966 ave 798966 max 798966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798966 Ave neighs/atom = 528.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7574944 -8.9610806 -29.855047) to (7.7574944 8.9610806 29.855047) with tilt (-0.039109882 0.057873392 -0.27668232) triclinic box = (-7.7574944 -8.9633203 -29.855047) to (7.7574944 8.9633203 29.855047) with tilt (-0.039109882 0.057873392 -0.27668232) triclinic box = (-7.7574944 -8.9633203 -29.862509) to (7.7574944 8.9633203 29.862509) with tilt (-0.039109882 0.057873392 -0.27668232) triclinic box = (-7.7574944 -8.9633203 -29.862509) to (7.7574944 8.9633203 29.862509) with tilt (-0.039119657 0.057873392 -0.27668232) triclinic box = (-7.7574944 -8.9633203 -29.862509) to (7.7574944 8.9633203 29.862509) with tilt (-0.039119657 0.057887857 -0.27668232) triclinic box = (-7.7574944 -8.9633203 -29.862509) to (7.7574944 8.9633203 29.862509) with tilt (-0.039119657 0.057887857 -0.27675147) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039129 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032394766 estimated relative force accuracy = 9.7555875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.031041155 -7.0809744 -3857.0733 -3993.8332 -4511.0646 -33.480328 -422.50239 1578.4634 -163.29115 -3806.6354 -3941.6069 -4452.0746 -33.042515 -416.97743 1557.8222 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798336 ave 798336 max 798336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798336 Ave neighs/atom = 528 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7594328 -8.9633203 -29.862509) to (7.7594328 8.9633203 29.862509) with tilt (-0.039119657 0.057887857 -0.27675147) triclinic box = (-7.7594328 -8.96556 -29.862509) to (7.7594328 8.96556 29.862509) with tilt (-0.039119657 0.057887857 -0.27675147) triclinic box = (-7.7594328 -8.96556 -29.869971) to (7.7594328 8.96556 29.869971) with tilt (-0.039119657 0.057887857 -0.27675147) triclinic box = (-7.7594328 -8.96556 -29.869971) to (7.7594328 8.96556 29.869971) with tilt (-0.039129433 0.057887857 -0.27675147) triclinic box = (-7.7594328 -8.96556 -29.869971) to (7.7594328 8.96556 29.869971) with tilt (-0.039129433 0.057902322 -0.27675147) triclinic box = (-7.7594328 -8.96556 -29.869971) to (7.7594328 8.96556 29.869971) with tilt (-0.039129433 0.057902322 -0.27682062) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037816 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032417847 estimated relative force accuracy = 9.7625383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.046557696 -7.0809481 -5747.878 -5926.2922 -6256.762 -67.760772 -393.93982 1641.6066 -163.29054 -5672.7146 -5848.7956 -6174.944 -66.874683 -388.78838 1620.1398 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797832 ave 797832 max 797832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797832 Ave neighs/atom = 527.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7613712 -8.96556 -29.869971) to (7.7613712 8.96556 29.869971) with tilt (-0.039129433 0.057902322 -0.27682062) triclinic box = (-7.7613712 -8.9677997 -29.869971) to (7.7613712 8.9677997 29.869971) with tilt (-0.039129433 0.057902322 -0.27682062) triclinic box = (-7.7613712 -8.9677997 -29.877432) to (7.7613712 8.9677997 29.877432) with tilt (-0.039129433 0.057902322 -0.27682062) triclinic box = (-7.7613712 -8.9677997 -29.877432) to (7.7613712 8.9677997 29.877432) with tilt (-0.039139208 0.057902322 -0.27682062) triclinic box = (-7.7613712 -8.9677997 -29.877432) to (7.7613712 8.9677997 29.877432) with tilt (-0.039139208 0.057916786 -0.27682062) triclinic box = (-7.7613712 -8.9677997 -29.877432) to (7.7613712 8.9677997 29.877432) with tilt (-0.039139208 0.057916786 -0.27688978) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036504 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032440941 estimated relative force accuracy = 9.7694929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.062076054 -7.0809121 -7636.6551 -7856.6246 -8000.3531 -101.96204 -365.41055 1704.6137 -163.28971 -7536.7926 -7753.8856 -7895.7346 -100.62871 -360.63218 1682.3229 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797358 ave 797358 max 797358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797358 Ave neighs/atom = 527.35317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633096 -8.9677997 -29.877432) to (7.7633096 8.9677997 29.877432) with tilt (-0.039139208 0.057916786 -0.27688978) triclinic box = (-7.7633096 -8.9700394 -29.877432) to (7.7633096 8.9700394 29.877432) with tilt (-0.039139208 0.057916786 -0.27688978) triclinic box = (-7.7633096 -8.9700394 -29.884894) to (7.7633096 8.9700394 29.884894) with tilt (-0.039139208 0.057916786 -0.27688978) triclinic box = (-7.7633096 -8.9700394 -29.884894) to (7.7633096 8.9700394 29.884894) with tilt (-0.039148983 0.057916786 -0.27688978) triclinic box = (-7.7633096 -8.9700394 -29.884894) to (7.7633096 8.9700394 29.884894) with tilt (-0.039148983 0.057931251 -0.27688978) triclinic box = (-7.7633096 -8.9700394 -29.884894) to (7.7633096 8.9700394 29.884894) with tilt (-0.039148983 0.057931251 -0.27695893) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035193 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032464047 estimated relative force accuracy = 9.7764513e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.077595796 -7.0808662 -9523.3261 -9784.6734 -9742.0984 -136.03286 -336.89149 1767.5427 -163.28866 -9398.7921 -9656.7218 -9614.7036 -134.25399 -332.48605 1744.429 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796824 ave 796824 max 796824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796824 Ave neighs/atom = 527 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.765248 -8.9700394 -29.884894) to (7.765248 8.9700394 29.884894) with tilt (-0.039148983 0.057931251 -0.27695893) triclinic box = (-7.765248 -8.9722791 -29.884894) to (7.765248 8.9722791 29.884894) with tilt (-0.039148983 0.057931251 -0.27695893) triclinic box = (-7.765248 -8.9722791 -29.892356) to (7.765248 8.9722791 29.892356) with tilt (-0.039148983 0.057931251 -0.27695893) triclinic box = (-7.765248 -8.9722791 -29.892356) to (7.765248 8.9722791 29.892356) with tilt (-0.039158758 0.057931251 -0.27695893) triclinic box = (-7.765248 -8.9722791 -29.892356) to (7.765248 8.9722791 29.892356) with tilt (-0.039158758 0.057945716 -0.27695893) triclinic box = (-7.765248 -8.9722791 -29.892356) to (7.765248 8.9722791 29.892356) with tilt (-0.039158758 0.057945716 -0.27702808) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033881 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032487166 estimated relative force accuracy = 9.7834134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.093116671 -7.0808109 -11407.789 -11710.819 -11481.882 -170.07481 -308.36831 1830.5263 -163.28738 -11258.613 -11557.68 -11331.736 -167.85079 -304.33586 1806.589 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796464 ave 796464 max 796464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796464 Ave neighs/atom = 526.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7671864 -8.9722791 -29.892356) to (7.7671864 8.9722791 29.892356) with tilt (-0.039158758 0.057945716 -0.27702808) triclinic box = (-7.7671864 -8.9745188 -29.892356) to (7.7671864 8.9745188 29.892356) with tilt (-0.039158758 0.057945716 -0.27702808) triclinic box = (-7.7671864 -8.9745188 -29.899818) to (7.7671864 8.9745188 29.899818) with tilt (-0.039158758 0.057945716 -0.27702808) triclinic box = (-7.7671864 -8.9745188 -29.899818) to (7.7671864 8.9745188 29.899818) with tilt (-0.039168533 0.057945716 -0.27702808) triclinic box = (-7.7671864 -8.9745188 -29.899818) to (7.7671864 8.9745188 29.899818) with tilt (-0.039168533 0.057960181 -0.27702808) triclinic box = (-7.7671864 -8.9745188 -29.899818) to (7.7671864 8.9745188 29.899818) with tilt (-0.039168533 0.057960181 -0.27709724) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903257 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032510297 estimated relative force accuracy = 9.7903793e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.10863981 -7.0807461 -13290.492 -13635.017 -13219.819 -204.31979 -279.9236 1893.3792 -163.28589 -13116.695 -13456.716 -13046.947 -201.64796 -276.26312 1868.6199 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795894 ave 795894 max 795894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795894 Ave neighs/atom = 526.38492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7691248 -8.9745188 -29.899818) to (7.7691248 8.9745188 29.899818) with tilt (-0.039168533 0.057960181 -0.27709724) triclinic box = (-7.7691248 -8.9767585 -29.899818) to (7.7691248 8.9767585 29.899818) with tilt (-0.039168533 0.057960181 -0.27709724) triclinic box = (-7.7691248 -8.9767585 -29.90728) to (7.7691248 8.9767585 29.90728) with tilt (-0.039168533 0.057960181 -0.27709724) triclinic box = (-7.7691248 -8.9767585 -29.90728) to (7.7691248 8.9767585 29.90728) with tilt (-0.039178308 0.057960181 -0.27709724) triclinic box = (-7.7691248 -8.9767585 -29.90728) to (7.7691248 8.9767585 29.90728) with tilt (-0.039178308 0.057974645 -0.27709724) triclinic box = (-7.7691248 -8.9767585 -29.90728) to (7.7691248 8.9767585 29.90728) with tilt (-0.039178308 0.057974645 -0.27716639) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031258 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032533441 estimated relative force accuracy = 9.797349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.1241636 -7.0806719 -15171.097 -15557.05 -14955.766 -238.48083 -251.54328 1956.2615 -163.28417 -14972.709 -15353.614 -14760.193 -235.36228 -248.25392 1930.68 Loop time of 5.62e-07 on 1 procs for 0 steps with 1512 atoms 177.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795426 ave 795426 max 795426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795426 Ave neighs/atom = 526.0754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7710632 -8.9767585 -29.90728) to (7.7710632 8.9767585 29.90728) with tilt (-0.039178308 0.057974645 -0.27716639) triclinic box = (-7.7710632 -8.9789982 -29.90728) to (7.7710632 8.9789982 29.90728) with tilt (-0.039178308 0.057974645 -0.27716639) triclinic box = (-7.7710632 -8.9789982 -29.914742) to (7.7710632 8.9789982 29.914742) with tilt (-0.039178308 0.057974645 -0.27716639) triclinic box = (-7.7710632 -8.9789982 -29.914742) to (7.7710632 8.9789982 29.914742) with tilt (-0.039188083 0.057974645 -0.27716639) triclinic box = (-7.7710632 -8.9789982 -29.914742) to (7.7710632 8.9789982 29.914742) with tilt (-0.039188083 0.05798911 -0.27716639) triclinic box = (-7.7710632 -8.9789982 -29.914742) to (7.7710632 8.9789982 29.914742) with tilt (-0.039188083 0.05798911 -0.27723554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029947 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032556597 estimated relative force accuracy = 9.8043225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.13969047 -7.0805881 -17049.714 -17477.08 -16689.821 -272.56988 -223.10112 2018.9792 -163.28224 -16826.759 -17248.537 -16471.573 -269.00556 -220.18369 1992.5775 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794976 ave 794976 max 794976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794976 Ave neighs/atom = 525.77778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7730016 -8.9789982 -29.914742) to (7.7730016 8.9789982 29.914742) with tilt (-0.039188083 0.05798911 -0.27723554) triclinic box = (-7.7730016 -8.981238 -29.914742) to (7.7730016 8.981238 29.914742) with tilt (-0.039188083 0.05798911 -0.27723554) triclinic box = (-7.7730016 -8.981238 -29.922204) to (7.7730016 8.981238 29.922204) with tilt (-0.039188083 0.05798911 -0.27723554) triclinic box = (-7.7730016 -8.981238 -29.922204) to (7.7730016 8.981238 29.922204) with tilt (-0.039197858 0.05798911 -0.27723554) triclinic box = (-7.7730016 -8.981238 -29.922204) to (7.7730016 8.981238 29.922204) with tilt (-0.039197858 0.058003575 -0.27723554) triclinic box = (-7.7730016 -8.981238 -29.922204) to (7.7730016 8.981238 29.922204) with tilt (-0.039197858 0.058003575 -0.2773047) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028637 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032579766 estimated relative force accuracy = 9.8112998e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.15521829 -7.0804946 -18926.209 -19395.185 -18421.981 -306.61896 -194.68322 2081.7225 -163.28009 -18678.716 -19141.559 -18181.082 -302.60939 -192.1374 2054.5004 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794256 ave 794256 max 794256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794256 Ave neighs/atom = 525.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77494 -8.981238 -29.922204) to (7.77494 8.981238 29.922204) with tilt (-0.039197858 0.058003575 -0.2773047) triclinic box = (-7.77494 -8.9834777 -29.922204) to (7.77494 8.9834777 29.922204) with tilt (-0.039197858 0.058003575 -0.2773047) triclinic box = (-7.77494 -8.9834777 -29.929666) to (7.77494 8.9834777 29.929666) with tilt (-0.039197858 0.058003575 -0.2773047) triclinic box = (-7.77494 -8.9834777 -29.929666) to (7.77494 8.9834777 29.929666) with tilt (-0.039207633 0.058003575 -0.2773047) triclinic box = (-7.77494 -8.9834777 -29.929666) to (7.77494 8.9834777 29.929666) with tilt (-0.039207633 0.05801804 -0.2773047) triclinic box = (-7.77494 -8.9834777 -29.929666) to (7.77494 8.9834777 29.929666) with tilt (-0.039207633 0.05801804 -0.27737385) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027326 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032602948 estimated relative force accuracy = 9.8182808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.17074604 -7.080392 -20800.758 -21311.204 -20152.237 -340.64932 -166.33659 2144.3112 -163.27772 -20528.752 -21032.523 -19888.711 -336.19474 -164.16145 2116.2707 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793620 ave 793620 max 793620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793620 Ave neighs/atom = 524.88095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7768784 -8.9834777 -29.929666) to (7.7768784 8.9834777 29.929666) with tilt (-0.039207633 0.05801804 -0.27737385) triclinic box = (-7.7768784 -8.9857174 -29.929666) to (7.7768784 8.9857174 29.929666) with tilt (-0.039207633 0.05801804 -0.27737385) triclinic box = (-7.7768784 -8.9857174 -29.937128) to (7.7768784 8.9857174 29.937128) with tilt (-0.039207633 0.05801804 -0.27737385) triclinic box = (-7.7768784 -8.9857174 -29.937128) to (7.7768784 8.9857174 29.937128) with tilt (-0.039217408 0.05801804 -0.27737385) triclinic box = (-7.7768784 -8.9857174 -29.937128) to (7.7768784 8.9857174 29.937128) with tilt (-0.039217408 0.058032504 -0.27737385) triclinic box = (-7.7768784 -8.9857174 -29.937128) to (7.7768784 8.9857174 29.937128) with tilt (-0.039217408 0.058032504 -0.277443) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026016 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032626142 estimated relative force accuracy = 9.8252657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.18627736 -7.0802798 -22673.372 -23225.352 -21880.665 -374.80845 -138.01121 2206.7597 -163.27513 -22376.879 -22921.64 -21594.537 -369.90718 -136.20647 2177.9025 Loop time of 6.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793140 ave 793140 max 793140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793140 Ave neighs/atom = 524.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7788168 -8.9857174 -29.937128) to (7.7788168 8.9857174 29.937128) with tilt (-0.039217408 0.058032504 -0.277443) triclinic box = (-7.7788168 -8.9879571 -29.937128) to (7.7788168 8.9879571 29.937128) with tilt (-0.039217408 0.058032504 -0.277443) triclinic box = (-7.7788168 -8.9879571 -29.94459) to (7.7788168 8.9879571 29.94459) with tilt (-0.039217408 0.058032504 -0.277443) triclinic box = (-7.7788168 -8.9879571 -29.94459) to (7.7788168 8.9879571 29.94459) with tilt (-0.039227183 0.058032504 -0.277443) triclinic box = (-7.7788168 -8.9879571 -29.94459) to (7.7788168 8.9879571 29.94459) with tilt (-0.039227183 0.058046969 -0.277443) triclinic box = (-7.7788168 -8.9879571 -29.94459) to (7.7788168 8.9879571 29.94459) with tilt (-0.039227183 0.058046969 -0.27751216) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024705 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032649348 estimated relative force accuracy = 9.8322543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.20181024 -7.0801579 -24543.962 -25137.51 -23606.978 -408.90027 -109.75732 2269.1593 -163.27232 -24223.008 -24808.793 -23298.276 -403.55319 -108.32205 2239.4861 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792348 ave 792348 max 792348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792348 Ave neighs/atom = 524.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7807552 -8.9879571 -29.94459) to (7.7807552 8.9879571 29.94459) with tilt (-0.039227183 0.058046969 -0.27751216) triclinic box = (-7.7807552 -8.9901968 -29.94459) to (7.7807552 8.9901968 29.94459) with tilt (-0.039227183 0.058046969 -0.27751216) triclinic box = (-7.7807552 -8.9901968 -29.952051) to (7.7807552 8.9901968 29.952051) with tilt (-0.039227183 0.058046969 -0.27751216) triclinic box = (-7.7807552 -8.9901968 -29.952051) to (7.7807552 8.9901968 29.952051) with tilt (-0.039236958 0.058046969 -0.27751216) triclinic box = (-7.7807552 -8.9901968 -29.952051) to (7.7807552 8.9901968 29.952051) with tilt (-0.039236958 0.058061434 -0.27751216) triclinic box = (-7.7807552 -8.9901968 -29.952051) to (7.7807552 8.9901968 29.952051) with tilt (-0.039236958 0.058061434 -0.27758131) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023395 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032672568 estimated relative force accuracy = 9.8392467e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.21734405 -7.0800265 -26412.526 -27047.502 -25331.378 -442.99745 -81.617003 2331.5007 -163.26929 -26067.137 -26693.809 -25000.126 -437.20449 -80.549719 2301.0123 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791880 ave 791880 max 791880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791880 Ave neighs/atom = 523.73016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826936 -8.9901968 -29.952051) to (7.7826936 8.9901968 29.952051) with tilt (-0.039236958 0.058061434 -0.27758131) triclinic box = (-7.7826936 -8.9924365 -29.952051) to (7.7826936 8.9924365 29.952051) with tilt (-0.039236958 0.058061434 -0.27758131) triclinic box = (-7.7826936 -8.9924365 -29.959513) to (7.7826936 8.9924365 29.959513) with tilt (-0.039236958 0.058061434 -0.27758131) triclinic box = (-7.7826936 -8.9924365 -29.959513) to (7.7826936 8.9924365 29.959513) with tilt (-0.039246733 0.058061434 -0.27758131) triclinic box = (-7.7826936 -8.9924365 -29.959513) to (7.7826936 8.9924365 29.959513) with tilt (-0.039246733 0.058075899 -0.27758131) triclinic box = (-7.7826936 -8.9924365 -29.959513) to (7.7826936 8.9924365 29.959513) with tilt (-0.039246733 0.058075899 -0.27765046) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022086 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032695799 estimated relative force accuracy = 9.8462429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.23287959 -7.0798854 -28279.047 -28955.443 -27054.067 -477.07769 -53.419365 2393.7884 -163.26604 -27909.25 -28576.801 -26700.289 -470.83907 -52.720814 2362.4855 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791469 ave 791469 max 791469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791469 Ave neighs/atom = 523.45833 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.784632 -8.9924365 -29.959513) to (7.784632 8.9924365 29.959513) with tilt (-0.039246733 0.058075899 -0.27765046) triclinic box = (-7.784632 -8.9946762 -29.959513) to (7.784632 8.9946762 29.959513) with tilt (-0.039246733 0.058075899 -0.27765046) triclinic box = (-7.784632 -8.9946762 -29.966975) to (7.784632 8.9946762 29.966975) with tilt (-0.039246733 0.058075899 -0.27765046) triclinic box = (-7.784632 -8.9946762 -29.966975) to (7.784632 8.9946762 29.966975) with tilt (-0.039256508 0.058075899 -0.27765046) triclinic box = (-7.784632 -8.9946762 -29.966975) to (7.784632 8.9946762 29.966975) with tilt (-0.039256508 0.058090363 -0.27765046) triclinic box = (-7.784632 -8.9946762 -29.966975) to (7.784632 8.9946762 29.966975) with tilt (-0.039256508 0.058090363 -0.27771962) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020776 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032719044 estimated relative force accuracy = 9.8532429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.24841694 -7.0797348 -30143.553 -30861.313 -28774.829 -511.0644 -25.210716 2456.0273 -163.26256 -29749.374 -30457.748 -28398.548 -504.38134 -24.881042 2423.9105 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 343.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790788 ave 790788 max 790788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790788 Ave neighs/atom = 523.00794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7865704 -8.9946762 -29.966975) to (7.7865704 8.9946762 29.966975) with tilt (-0.039256508 0.058090363 -0.27771962) triclinic box = (-7.7865704 -8.9969159 -29.966975) to (7.7865704 8.9969159 29.966975) with tilt (-0.039256508 0.058090363 -0.27771962) triclinic box = (-7.7865704 -8.9969159 -29.974437) to (7.7865704 8.9969159 29.974437) with tilt (-0.039256508 0.058090363 -0.27771962) triclinic box = (-7.7865704 -8.9969159 -29.974437) to (7.7865704 8.9969159 29.974437) with tilt (-0.039266283 0.058090363 -0.27771962) triclinic box = (-7.7865704 -8.9969159 -29.974437) to (7.7865704 8.9969159 29.974437) with tilt (-0.039266283 0.058104828 -0.27771962) triclinic box = (-7.7865704 -8.9969159 -29.974437) to (7.7865704 8.9969159 29.974437) with tilt (-0.039266283 0.058104828 -0.27778877) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019467 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032742301 estimated relative force accuracy = 9.8602466e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.26395563 -7.0795741 -32005.851 -32765.07 -30493.53 -545.04302 3.0127705 2518.1724 -163.25886 -31587.319 -32336.61 -30094.774 -537.91563 2.9733733 2485.2429 Loop time of 5.52e-07 on 1 procs for 0 steps with 1512 atoms 181.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.52e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789924 ave 789924 max 789924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789924 Ave neighs/atom = 522.43651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7885088 -8.9969159 -29.974437) to (7.7885088 8.9969159 29.974437) with tilt (-0.039266283 0.058104828 -0.27778877) triclinic box = (-7.7885088 -8.9991556 -29.974437) to (7.7885088 8.9991556 29.974437) with tilt (-0.039266283 0.058104828 -0.27778877) triclinic box = (-7.7885088 -8.9991556 -29.981899) to (7.7885088 8.9991556 29.981899) with tilt (-0.039266283 0.058104828 -0.27778877) triclinic box = (-7.7885088 -8.9991556 -29.981899) to (7.7885088 8.9991556 29.981899) with tilt (-0.039276058 0.058104828 -0.27778877) triclinic box = (-7.7885088 -8.9991556 -29.981899) to (7.7885088 8.9991556 29.981899) with tilt (-0.039276058 0.058119293 -0.27778877) triclinic box = (-7.7885088 -8.9991556 -29.981899) to (7.7885088 8.9991556 29.981899) with tilt (-0.039276058 0.058119293 -0.27785792) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018158 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003276557 estimated relative force accuracy = 9.8672542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.27949583 -7.0794042 -33866.294 -34667.086 -32210.401 -579.01135 31.187074 2580.2229 -163.25494 -33423.433 -34213.754 -31789.194 -571.43977 30.779249 2546.482 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789270 ave 789270 max 789270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789270 Ave neighs/atom = 522.00397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7904472 -8.9991556 -29.981899) to (7.7904472 8.9991556 29.981899) with tilt (-0.039276058 0.058119293 -0.27785792) triclinic box = (-7.7904472 -9.0013953 -29.981899) to (7.7904472 9.0013953 29.981899) with tilt (-0.039276058 0.058119293 -0.27785792) triclinic box = (-7.7904472 -9.0013953 -29.989361) to (7.7904472 9.0013953 29.989361) with tilt (-0.039276058 0.058119293 -0.27785792) triclinic box = (-7.7904472 -9.0013953 -29.989361) to (7.7904472 9.0013953 29.989361) with tilt (-0.039285833 0.058119293 -0.27785792) triclinic box = (-7.7904472 -9.0013953 -29.989361) to (7.7904472 9.0013953 29.989361) with tilt (-0.039285833 0.058133757 -0.27785792) triclinic box = (-7.7904472 -9.0013953 -29.989361) to (7.7904472 9.0013953 29.989361) with tilt (-0.039285833 0.058133757 -0.27792708) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016849 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032788852 estimated relative force accuracy = 9.8742655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.29503758 -7.079225 -35724.863 -36567.04 -33925.343 -612.98895 59.312103 2642.2928 -163.25081 -35257.699 -36088.862 -33481.71 -604.97306 58.536494 2607.7402 Loop time of 6.72e-07 on 1 procs for 0 steps with 1512 atoms 297.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788568 ave 788568 max 788568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788568 Ave neighs/atom = 521.53968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923856 -9.0013953 -29.989361) to (7.7923856 9.0013953 29.989361) with tilt (-0.039285833 0.058133757 -0.27792708) triclinic box = (-7.7923856 -9.0036351 -29.989361) to (7.7923856 9.0036351 29.989361) with tilt (-0.039285833 0.058133757 -0.27792708) triclinic box = (-7.7923856 -9.0036351 -29.996823) to (7.7923856 9.0036351 29.996823) with tilt (-0.039285833 0.058133757 -0.27792708) triclinic box = (-7.7923856 -9.0036351 -29.996823) to (7.7923856 9.0036351 29.996823) with tilt (-0.039295608 0.058133757 -0.27792708) triclinic box = (-7.7923856 -9.0036351 -29.996823) to (7.7923856 9.0036351 29.996823) with tilt (-0.039295608 0.058148222 -0.27792708) triclinic box = (-7.7923856 -9.0036351 -29.996823) to (7.7923856 9.0036351 29.996823) with tilt (-0.039295608 0.058148222 -0.27799623) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901554 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032812147 estimated relative force accuracy = 9.8812806e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22559 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0.31058101 -7.0790357 -37581.324 -38464.819 -35638.462 -646.94746 87.473503 2704.1875 -163.24644 -37089.883 -37961.825 -35172.427 -638.4875 86.329635 2668.8255 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787914 ave 787914 max 787914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787914 Ave neighs/atom = 521.10714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 396.95938784078344952 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7536175 -9.0036351 -29.996823) to (7.7536175 9.0036351 29.996823) with tilt (-0.039295608 0.058148222 -0.27799623) triclinic box = (-7.7536175 -8.9588408 -29.996823) to (7.7536175 8.9588408 29.996823) with tilt (-0.039295608 0.058148222 -0.27799623) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039295608 0.058148222 -0.27799623) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.058148222 -0.27799623) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27799623) triclinic box = (-7.7536175 -8.9588408 -29.847585) to (7.7536175 8.9588408 29.847585) with tilt (-0.039100107 0.057858928 -0.27661316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041754 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032348641 estimated relative force accuracy = 9.7416972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22559 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22559 0 -7.0809989 -69.404431 -123.06296 -1014.1899 34.99428 -479.61097 1451.8922 -163.29172 -68.496848 -121.4537 -1000.9276 34.536669 -473.33922 1432.9062 22575 0 -7.0810024 54.155913 61.123233 43.343496 -1.2155371 -170.8564 257.447 -163.2918 53.44773 60.323941 42.776705 -1.1996418 -168.62215 254.08043 Loop time of 1.19842 on 1 procs for 16 steps with 1512 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 = -163.291715255657 -163.29179685017 -163.29179685017 Force two-norm initial, final = 267.45134 30.580996 Force max component initial, final = 242.12289 18.445242 Final line search alpha, max atom move = 1.0588774e-08 1.953125e-07 Iterations, force evaluations = 16 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62414 | 0.62414 | 0.62414 | 0.0 | 52.08 Bond | 0.039302 | 0.039302 | 0.039302 | 0.0 | 3.28 Kspace | 0.19757 | 0.19757 | 0.19757 | 0.0 | 16.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017639 | 0.0017639 | 0.0017639 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00023548 | 0.00023548 | 0.00023548 | 0.0 | 0.02 Other | | 0.3354 | | | 27.99 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799566 ave 799566 max 799566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799566 Ave neighs/atom = 528.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041351 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003236244 estimated relative force accuracy = 9.7458528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22575 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22575 0.014265204 -7.0810024 54.15035 60.497366 43.339669 -1.2590903 -170.86177 257.40841 -163.2918 53.442241 59.706258 42.772928 -1.2426255 -168.62746 254.04234 22705 0.00042613035 -7.0810051 -31.247828 -89.647244 -850.33985 44.045832 -409.40463 1348.8399 -163.29186 -30.839208 -88.474951 -839.22018 43.469857 -404.05095 1331.2015 Loop time of 2.87993 on 1 procs for 130 steps with 1512 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 = -163.291796839261 -163.291857562414 -163.291857587758 Force two-norm initial, final = 9.8869434 0.23018078 Force max component initial, final = 0.32896343 0.0098267994 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 130 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0716 | 2.0716 | 2.0716 | 0.0 | 71.93 Bond | 0.12177 | 0.12177 | 0.12177 | 0.0 | 4.23 Kspace | 0.67642 | 0.67642 | 0.67642 | 0.0 | 23.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006118 | 0.006118 | 0.006118 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004014 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799650 ave 799650 max 799650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799650 Ave neighs/atom = 528.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 24 =========================== Changing box ... triclinic box = (-7.7148508 -8.9589254 -29.841842) to (7.7148508 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7148508 -8.9141308 -29.841842) to (7.7148508 8.9141308 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7148508 -8.9141308 -29.692632) to (7.7148508 8.9141308 29.692632) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7148508 -8.9141308 -29.692632) to (7.7148508 8.9141308 29.692632) with tilt (-0.039222343 0.050440971 -0.25244287) triclinic box = (-7.7148508 -8.9141308 -29.692632) to (7.7148508 8.9141308 29.692632) with tilt (-0.039222343 0.050188766 -0.25244287) triclinic box = (-7.7148508 -8.9141308 -29.692632) to (7.7148508 8.9141308 29.692632) with tilt (-0.039222343 0.050188766 -0.25118066) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067649 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031903721 estimated relative force accuracy = 9.6077108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.30994183 -7.0791384 38310.115 39091.66 34562.059 734.44365 -983.39066 65.820337 -163.24881 37809.144 38580.468 34110.101 724.83953 -970.53112 64.959622 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811356 ave 811356 max 811356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811356 Ave neighs/atom = 536.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7167892 -8.9141308 -29.692632) to (7.7167892 8.9141308 29.692632) with tilt (-0.039222343 0.050188766 -0.25118066) triclinic box = (-7.7167892 -8.9163705 -29.692632) to (7.7167892 8.9163705 29.692632) with tilt (-0.039222343 0.050188766 -0.25118066) triclinic box = (-7.7167892 -8.9163705 -29.700093) to (7.7167892 8.9163705 29.700093) with tilt (-0.039222343 0.050188766 -0.25118066) triclinic box = (-7.7167892 -8.9163705 -29.700093) to (7.7167892 8.9163705 29.700093) with tilt (-0.039232198 0.050188766 -0.25118066) triclinic box = (-7.7167892 -8.9163705 -29.700093) to (7.7167892 8.9163705 29.700093) with tilt (-0.039232198 0.050201376 -0.25118066) triclinic box = (-7.7167892 -8.9163705 -29.700093) to (7.7167892 8.9163705 29.700093) with tilt (-0.039232198 0.050201376 -0.25124377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066332 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031926538 estimated relative force accuracy = 9.614582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.29445774 -7.079323 36372.834 37112.406 32772.551 699.76248 -954.44278 130.69054 -163.25307 35897.196 36627.097 32343.994 690.61188 -941.96178 128.98153 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810690 ave 810690 max 810690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810690 Ave neighs/atom = 536.17063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7187276 -8.9163705 -29.700093) to (7.7187276 8.9163705 29.700093) with tilt (-0.039232198 0.050201376 -0.25124377) triclinic box = (-7.7187276 -8.9186103 -29.700093) to (7.7187276 8.9186103 29.700093) with tilt (-0.039232198 0.050201376 -0.25124377) triclinic box = (-7.7187276 -8.9186103 -29.707553) to (7.7187276 8.9186103 29.707553) with tilt (-0.039232198 0.050201376 -0.25124377) triclinic box = (-7.7187276 -8.9186103 -29.707553) to (7.7187276 8.9186103 29.707553) with tilt (-0.039242053 0.050201376 -0.25124377) triclinic box = (-7.7187276 -8.9186103 -29.707553) to (7.7187276 8.9186103 29.707553) with tilt (-0.039242053 0.050213986 -0.25124377) triclinic box = (-7.7187276 -8.9186103 -29.707553) to (7.7187276 8.9186103 29.707553) with tilt (-0.039242053 0.050213986 -0.25130688) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065016 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031949367 estimated relative force accuracy = 9.621457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.27897557 -7.0794981 34437.81 35135.273 30984.978 665.08162 -925.47147 195.48516 -163.25711 33987.476 34675.818 30579.795 656.38453 -913.36932 192.92885 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810300 ave 810300 max 810300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810300 Ave neighs/atom = 535.9127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.720666 -8.9186103 -29.707553) to (7.720666 8.9186103 29.707553) with tilt (-0.039242053 0.050213986 -0.25130688) triclinic box = (-7.720666 -8.92085 -29.707553) to (7.720666 8.92085 29.707553) with tilt (-0.039242053 0.050213986 -0.25130688) triclinic box = (-7.720666 -8.92085 -29.715014) to (7.720666 8.92085 29.715014) with tilt (-0.039242053 0.050213986 -0.25130688) triclinic box = (-7.720666 -8.92085 -29.715014) to (7.720666 8.92085 29.715014) with tilt (-0.039251907 0.050213986 -0.25130688) triclinic box = (-7.720666 -8.92085 -29.715014) to (7.720666 8.92085 29.715014) with tilt (-0.039251907 0.050226597 -0.25130688) triclinic box = (-7.720666 -8.92085 -29.715014) to (7.720666 8.92085 29.715014) with tilt (-0.039251907 0.050226597 -0.25136999) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063699 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031972209 estimated relative force accuracy = 9.6283358e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.26349168 -7.0796635 32504.877 33160.326 29199.405 630.32594 -896.57296 260.18228 -163.26092 32079.819 32726.697 28817.573 622.08334 -884.84872 256.77994 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809591 ave 809591 max 809591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809591 Ave neighs/atom = 535.44378 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7226044 -8.92085 -29.715014) to (7.7226044 8.92085 29.715014) with tilt (-0.039251907 0.050226597 -0.25136999) triclinic box = (-7.7226044 -8.9230897 -29.715014) to (7.7226044 8.9230897 29.715014) with tilt (-0.039251907 0.050226597 -0.25136999) triclinic box = (-7.7226044 -8.9230897 -29.722474) to (7.7226044 8.9230897 29.722474) with tilt (-0.039251907 0.050226597 -0.25136999) triclinic box = (-7.7226044 -8.9230897 -29.722474) to (7.7226044 8.9230897 29.722474) with tilt (-0.039261762 0.050226597 -0.25136999) triclinic box = (-7.7226044 -8.9230897 -29.722474) to (7.7226044 8.9230897 29.722474) with tilt (-0.039261762 0.050239207 -0.25136999) triclinic box = (-7.7226044 -8.9230897 -29.722474) to (7.7226044 8.9230897 29.722474) with tilt (-0.039261762 0.050239207 -0.2514331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062383 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031995063 estimated relative force accuracy = 9.6352183e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.24800533 -7.0798193 30574.043 31187.455 27415.895 595.67132 -867.67259 324.85582 -163.26451 30174.235 30779.625 27057.384 587.88189 -856.32626 320.60777 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808986 ave 808986 max 808986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808986 Ave neighs/atom = 535.04365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7245428 -8.9230897 -29.722474) to (7.7245428 8.9230897 29.722474) with tilt (-0.039261762 0.050239207 -0.2514331) triclinic box = (-7.7245428 -8.9253295 -29.722474) to (7.7245428 8.9253295 29.722474) with tilt (-0.039261762 0.050239207 -0.2514331) triclinic box = (-7.7245428 -8.9253295 -29.729935) to (7.7245428 8.9253295 29.729935) with tilt (-0.039261762 0.050239207 -0.2514331) triclinic box = (-7.7245428 -8.9253295 -29.729935) to (7.7245428 8.9253295 29.729935) with tilt (-0.039271617 0.050239207 -0.2514331) triclinic box = (-7.7245428 -8.9253295 -29.729935) to (7.7245428 8.9253295 29.729935) with tilt (-0.039271617 0.050251817 -0.2514331) triclinic box = (-7.7245428 -8.9253295 -29.729935) to (7.7245428 8.9253295 29.729935) with tilt (-0.039271617 0.050251817 -0.25149621) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061067 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003201793 estimated relative force accuracy = 9.6421046e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.23251747 -7.0799658 28645.314 29216.687 25634.227 561.07841 -838.80405 389.40406 -163.26789 28270.727 28834.628 25299.015 553.74134 -827.83524 384.31193 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808440 ave 808440 max 808440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808440 Ave neighs/atom = 534.68254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7264812 -8.9253295 -29.729935) to (7.7264812 8.9253295 29.729935) with tilt (-0.039271617 0.050251817 -0.25149621) triclinic box = (-7.7264812 -8.9275692 -29.729935) to (7.7264812 8.9275692 29.729935) with tilt (-0.039271617 0.050251817 -0.25149621) triclinic box = (-7.7264812 -8.9275692 -29.737395) to (7.7264812 8.9275692 29.737395) with tilt (-0.039271617 0.050251817 -0.25149621) triclinic box = (-7.7264812 -8.9275692 -29.737395) to (7.7264812 8.9275692 29.737395) with tilt (-0.039281472 0.050251817 -0.25149621) triclinic box = (-7.7264812 -8.9275692 -29.737395) to (7.7264812 8.9275692 29.737395) with tilt (-0.039281472 0.050264427 -0.25149621) triclinic box = (-7.7264812 -8.9275692 -29.737395) to (7.7264812 8.9275692 29.737395) with tilt (-0.039281472 0.050264427 -0.25155932) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059751 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003204081 estimated relative force accuracy = 9.6489947e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.21702878 -7.0801023 26718.871 27248.088 23854.663 526.45086 -809.97716 453.87082 -163.27104 26369.475 26891.772 23542.722 519.5666 -799.3853 447.93567 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807972 ave 807972 max 807972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807972 Ave neighs/atom = 534.37302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7284196 -8.9275692 -29.737395) to (7.7284196 8.9275692 29.737395) with tilt (-0.039281472 0.050264427 -0.25155932) triclinic box = (-7.7284196 -8.9298089 -29.737395) to (7.7284196 8.9298089 29.737395) with tilt (-0.039281472 0.050264427 -0.25155932) triclinic box = (-7.7284196 -8.9298089 -29.744856) to (7.7284196 8.9298089 29.744856) with tilt (-0.039281472 0.050264427 -0.25155932) triclinic box = (-7.7284196 -8.9298089 -29.744856) to (7.7284196 8.9298089 29.744856) with tilt (-0.039291327 0.050264427 -0.25155932) triclinic box = (-7.7284196 -8.9298089 -29.744856) to (7.7284196 8.9298089 29.744856) with tilt (-0.039291327 0.050277038 -0.25155932) triclinic box = (-7.7284196 -8.9298089 -29.744856) to (7.7284196 8.9298089 29.744856) with tilt (-0.039291327 0.050277038 -0.25162243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058435 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032063702 estimated relative force accuracy = 9.6558886e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.20153783 -7.0802288 24794.481 25281.636 22077.182 491.88724 -781.28202 518.2448 -163.27396 24470.25 24951.035 21788.485 485.45496 -771.06541 511.46785 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 atoms 302.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807360 ave 807360 max 807360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807360 Ave neighs/atom = 533.96825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730358 -8.9298089 -29.744856) to (7.730358 8.9298089 29.744856) with tilt (-0.039291327 0.050277038 -0.25162243) triclinic box = (-7.730358 -8.9320486 -29.744856) to (7.730358 8.9320486 29.744856) with tilt (-0.039291327 0.050277038 -0.25162243) triclinic box = (-7.730358 -8.9320486 -29.752316) to (7.730358 8.9320486 29.752316) with tilt (-0.039291327 0.050277038 -0.25162243) triclinic box = (-7.730358 -8.9320486 -29.752316) to (7.730358 8.9320486 29.752316) with tilt (-0.039301182 0.050277038 -0.25162243) triclinic box = (-7.730358 -8.9320486 -29.752316) to (7.730358 8.9320486 29.752316) with tilt (-0.039301182 0.050289648 -0.25162243) triclinic box = (-7.730358 -8.9320486 -29.752316) to (7.730358 8.9320486 29.752316) with tilt (-0.039301182 0.050289648 -0.25168554) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905712 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032086607 estimated relative force accuracy = 9.6627863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.18604509 -7.0803459 22872.105 23317.442 20301.708 457.26959 -752.51427 582.52635 -163.27666 22573.013 23012.526 20036.228 451.28999 -742.67384 574.90881 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806562 ave 806562 max 806562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806562 Ave neighs/atom = 533.44048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7322964 -8.9320486 -29.752316) to (7.7322964 8.9320486 29.752316) with tilt (-0.039301182 0.050289648 -0.25168554) triclinic box = (-7.7322964 -8.9342884 -29.752316) to (7.7322964 8.9342884 29.752316) with tilt (-0.039301182 0.050289648 -0.25168554) triclinic box = (-7.7322964 -8.9342884 -29.759777) to (7.7322964 8.9342884 29.759777) with tilt (-0.039301182 0.050289648 -0.25168554) triclinic box = (-7.7322964 -8.9342884 -29.759777) to (7.7322964 8.9342884 29.759777) with tilt (-0.039311037 0.050289648 -0.25168554) triclinic box = (-7.7322964 -8.9342884 -29.759777) to (7.7322964 8.9342884 29.759777) with tilt (-0.039311037 0.050302258 -0.25168554) triclinic box = (-7.7322964 -8.9342884 -29.759777) to (7.7322964 8.9342884 29.759777) with tilt (-0.039311037 0.050302258 -0.25174865) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055805 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032109524 estimated relative force accuracy = 9.6696877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.17055103 -7.0804534 20952.055 21355.285 18528.196 422.76692 -723.82859 646.73138 -163.27914 20678.071 21076.028 18285.908 417.23851 -714.36328 638.27425 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805962 ave 805962 max 805962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805962 Ave neighs/atom = 533.04365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7342348 -8.9342884 -29.759777) to (7.7342348 8.9342884 29.759777) with tilt (-0.039311037 0.050302258 -0.25174865) triclinic box = (-7.7342348 -8.9365281 -29.759777) to (7.7342348 8.9365281 29.759777) with tilt (-0.039311037 0.050302258 -0.25174865) triclinic box = (-7.7342348 -8.9365281 -29.767237) to (7.7342348 8.9365281 29.767237) with tilt (-0.039311037 0.050302258 -0.25174865) triclinic box = (-7.7342348 -8.9365281 -29.767237) to (7.7342348 8.9365281 29.767237) with tilt (-0.039320891 0.050302258 -0.25174865) triclinic box = (-7.7342348 -8.9365281 -29.767237) to (7.7342348 8.9365281 29.767237) with tilt (-0.039320891 0.050314868 -0.25174865) triclinic box = (-7.7342348 -8.9365281 -29.767237) to (7.7342348 8.9365281 29.767237) with tilt (-0.039320891 0.050314868 -0.25181176) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905449 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032132453 estimated relative force accuracy = 9.6765929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.15505295 -7.0805513 19034.031 19395.15 16756.628 388.22824 -695.08216 710.90074 -163.28139 18785.128 19141.525 16537.506 383.15148 -685.99275 701.60448 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805506 ave 805506 max 805506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805506 Ave neighs/atom = 532.74206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7361732 -8.9365281 -29.767237) to (7.7361732 8.9365281 29.767237) with tilt (-0.039320891 0.050314868 -0.25181176) triclinic box = (-7.7361732 -8.9387678 -29.767237) to (7.7361732 8.9387678 29.767237) with tilt (-0.039320891 0.050314868 -0.25181176) triclinic box = (-7.7361732 -8.9387678 -29.774698) to (7.7361732 8.9387678 29.774698) with tilt (-0.039320891 0.050314868 -0.25181176) triclinic box = (-7.7361732 -8.9387678 -29.774698) to (7.7361732 8.9387678 29.774698) with tilt (-0.039330746 0.050314868 -0.25181176) triclinic box = (-7.7361732 -8.9387678 -29.774698) to (7.7361732 8.9387678 29.774698) with tilt (-0.039330746 0.050327479 -0.25181176) triclinic box = (-7.7361732 -8.9387678 -29.774698) to (7.7361732 8.9387678 29.774698) with tilt (-0.039330746 0.050327479 -0.25187488) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053175 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032155396 estimated relative force accuracy = 9.6835019e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.13955472 -7.0806395 17118.126 17437.46 14987.195 353.56894 -666.46156 774.93544 -163.28343 16894.277 17209.435 14791.211 348.94541 -657.74642 764.80181 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804894 ave 804894 max 804894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804894 Ave neighs/atom = 532.3373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7381116 -8.9387678 -29.774698) to (7.7381116 8.9387678 29.774698) with tilt (-0.039330746 0.050327479 -0.25187488) triclinic box = (-7.7381116 -8.9410076 -29.774698) to (7.7381116 8.9410076 29.774698) with tilt (-0.039330746 0.050327479 -0.25187488) triclinic box = (-7.7381116 -8.9410076 -29.782158) to (7.7381116 8.9410076 29.782158) with tilt (-0.039330746 0.050327479 -0.25187488) triclinic box = (-7.7381116 -8.9410076 -29.782158) to (7.7381116 8.9410076 29.782158) with tilt (-0.039340601 0.050327479 -0.25187488) triclinic box = (-7.7381116 -8.9410076 -29.782158) to (7.7381116 8.9410076 29.782158) with tilt (-0.039340601 0.050340089 -0.25187488) triclinic box = (-7.7381116 -8.9410076 -29.782158) to (7.7381116 8.9410076 29.782158) with tilt (-0.039340601 0.050340089 -0.25193799) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905186 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217835 estimated relative force accuracy = 9.6904146e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.12405703 -7.0807184 15204.225 15481.824 13219.591 318.91221 -637.79737 838.94132 -163.28525 15005.403 15279.373 13046.722 314.74188 -629.45706 827.97071 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804420 ave 804420 max 804420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804420 Ave neighs/atom = 532.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.74005 -8.9410076 -29.782158) to (7.74005 8.9410076 29.782158) with tilt (-0.039340601 0.050340089 -0.25193799) triclinic box = (-7.74005 -8.9432473 -29.782158) to (7.74005 8.9432473 29.782158) with tilt (-0.039340601 0.050340089 -0.25193799) triclinic box = (-7.74005 -8.9432473 -29.789618) to (7.74005 8.9432473 29.789618) with tilt (-0.039340601 0.050340089 -0.25193799) triclinic box = (-7.74005 -8.9432473 -29.789618) to (7.74005 8.9432473 29.789618) with tilt (-0.039350456 0.050340089 -0.25193799) triclinic box = (-7.74005 -8.9432473 -29.789618) to (7.74005 8.9432473 29.789618) with tilt (-0.039350456 0.050352699 -0.25193799) triclinic box = (-7.74005 -8.9432473 -29.789618) to (7.74005 8.9432473 29.789618) with tilt (-0.039350456 0.050352699 -0.2520011) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050546 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032201318 estimated relative force accuracy = 9.6973312e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.10855668 -7.0807878 13292.167 13527.976 11454.078 284.4988 -609.11102 902.94795 -163.28685 13118.349 13351.074 11304.296 280.77848 -601.14584 891.14034 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803670 ave 803670 max 803670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803670 Ave neighs/atom = 531.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7419884 -8.9432473 -29.789618) to (7.7419884 8.9432473 29.789618) with tilt (-0.039350456 0.050352699 -0.2520011) triclinic box = (-7.7419884 -8.945487 -29.789618) to (7.7419884 8.945487 29.789618) with tilt (-0.039350456 0.050352699 -0.2520011) triclinic box = (-7.7419884 -8.945487 -29.797079) to (7.7419884 8.945487 29.797079) with tilt (-0.039350456 0.050352699 -0.2520011) triclinic box = (-7.7419884 -8.945487 -29.797079) to (7.7419884 8.945487 29.797079) with tilt (-0.039360311 0.050352699 -0.2520011) triclinic box = (-7.7419884 -8.945487 -29.797079) to (7.7419884 8.945487 29.797079) with tilt (-0.039360311 0.050365309 -0.2520011) triclinic box = (-7.7419884 -8.945487 -29.797079) to (7.7419884 8.945487 29.797079) with tilt (-0.039360311 0.050365309 -0.25206421) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049232 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032224298 estimated relative force accuracy = 9.7042515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.093054274 -7.0808477 11382.32 11576.246 9690.4232 250.13477 -580.42769 966.86112 -163.28823 11233.476 11424.866 9563.7041 246.86382 -572.8376 954.21774 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803028 ave 803028 max 803028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803028 Ave neighs/atom = 531.10317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439268 -8.945487 -29.797079) to (7.7439268 8.945487 29.797079) with tilt (-0.039360311 0.050365309 -0.25206421) triclinic box = (-7.7439268 -8.9477268 -29.797079) to (7.7439268 8.9477268 29.797079) with tilt (-0.039360311 0.050365309 -0.25206421) triclinic box = (-7.7439268 -8.9477268 -29.804539) to (7.7439268 8.9477268 29.804539) with tilt (-0.039360311 0.050365309 -0.25206421) triclinic box = (-7.7439268 -8.9477268 -29.804539) to (7.7439268 8.9477268 29.804539) with tilt (-0.039370166 0.050365309 -0.25206421) triclinic box = (-7.7439268 -8.9477268 -29.804539) to (7.7439268 8.9477268 29.804539) with tilt (-0.039370166 0.05037792 -0.25206421) triclinic box = (-7.7439268 -8.9477268 -29.804539) to (7.7439268 8.9477268 29.804539) with tilt (-0.039370166 0.05037792 -0.25212732) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047918 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003224729 estimated relative force accuracy = 9.7111756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.077549333 -7.0808979 9474.607 9626.8273 7928.8898 215.85081 -551.81138 1030.7402 -163.28939 9350.7101 9500.9398 7825.2058 213.02819 -544.59549 1017.2615 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802356 ave 802356 max 802356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802356 Ave neighs/atom = 530.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7458652 -8.9477268 -29.804539) to (7.7458652 8.9477268 29.804539) with tilt (-0.039370166 0.05037792 -0.25212732) triclinic box = (-7.7458652 -8.9499665 -29.804539) to (7.7458652 8.9499665 29.804539) with tilt (-0.039370166 0.05037792 -0.25212732) triclinic box = (-7.7458652 -8.9499665 -29.812) to (7.7458652 8.9499665 29.812) with tilt (-0.039370166 0.05037792 -0.25212732) triclinic box = (-7.7458652 -8.9499665 -29.812) to (7.7458652 8.9499665 29.812) with tilt (-0.039380021 0.05037792 -0.25212732) triclinic box = (-7.7458652 -8.9499665 -29.812) to (7.7458652 8.9499665 29.812) with tilt (-0.039380021 0.05039053 -0.25212732) triclinic box = (-7.7458652 -8.9499665 -29.812) to (7.7458652 8.9499665 29.812) with tilt (-0.039380021 0.05039053 -0.25219043) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046604 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032270295 estimated relative force accuracy = 9.7181035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.06204399 -7.0809383 7569.2927 7679.4602 6169.2116 181.41654 -523.30008 1094.591 -163.29032 7470.3111 7579.0379 6088.5385 179.0442 -516.45703 1080.2773 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801774 ave 801774 max 801774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801774 Ave neighs/atom = 530.27381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478036 -8.9499665 -29.812) to (7.7478036 8.9499665 29.812) with tilt (-0.039380021 0.05039053 -0.25219043) triclinic box = (-7.7478036 -8.9522062 -29.812) to (7.7478036 8.9522062 29.812) with tilt (-0.039380021 0.05039053 -0.25219043) triclinic box = (-7.7478036 -8.9522062 -29.81946) to (7.7478036 8.9522062 29.81946) with tilt (-0.039380021 0.05039053 -0.25219043) triclinic box = (-7.7478036 -8.9522062 -29.81946) to (7.7478036 8.9522062 29.81946) with tilt (-0.039389875 0.05039053 -0.25219043) triclinic box = (-7.7478036 -8.9522062 -29.81946) to (7.7478036 8.9522062 29.81946) with tilt (-0.039389875 0.05040314 -0.25219043) triclinic box = (-7.7478036 -8.9522062 -29.81946) to (7.7478036 8.9522062 29.81946) with tilt (-0.039389875 0.05040314 -0.25225354) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904529 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032293312 estimated relative force accuracy = 9.7250351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.046538601 -7.0809692 5666.0681 5734.0873 4411.4698 147.12221 -494.75163 1158.2828 -163.29103 5591.9744 5659.1042 4353.7822 145.19833 -488.2819 1143.1362 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801420 ave 801420 max 801420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801420 Ave neighs/atom = 530.03968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.749742 -8.9522062 -29.81946) to (7.749742 8.9522062 29.81946) with tilt (-0.039389875 0.05040314 -0.25225354) triclinic box = (-7.749742 -8.954446 -29.81946) to (7.749742 8.954446 29.81946) with tilt (-0.039389875 0.05040314 -0.25225354) triclinic box = (-7.749742 -8.954446 -29.826921) to (7.749742 8.954446 29.826921) with tilt (-0.039389875 0.05040314 -0.25225354) triclinic box = (-7.749742 -8.954446 -29.826921) to (7.749742 8.954446 29.826921) with tilt (-0.03939973 0.05040314 -0.25225354) triclinic box = (-7.749742 -8.954446 -29.826921) to (7.749742 8.954446 29.826921) with tilt (-0.03939973 0.05041575 -0.25225354) triclinic box = (-7.749742 -8.954446 -29.826921) to (7.749742 8.954446 29.826921) with tilt (-0.03939973 0.05041575 -0.25231665) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043977 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032316343 estimated relative force accuracy = 9.7319706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.031029603 -7.0809903 3765.0773 3790.9041 2655.6145 112.61028 -466.2373 1221.825 -163.29152 3715.8423 3741.3315 2620.8877 111.13771 -460.14044 1205.8475 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800844 ave 800844 max 800844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800844 Ave neighs/atom = 529.65873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7516804 -8.954446 -29.826921) to (7.7516804 8.954446 29.826921) with tilt (-0.03939973 0.05041575 -0.25231665) triclinic box = (-7.7516804 -8.9566857 -29.826921) to (7.7516804 8.9566857 29.826921) with tilt (-0.03939973 0.05041575 -0.25231665) triclinic box = (-7.7516804 -8.9566857 -29.834381) to (7.7516804 8.9566857 29.834381) with tilt (-0.03939973 0.05041575 -0.25231665) triclinic box = (-7.7516804 -8.9566857 -29.834381) to (7.7516804 8.9566857 29.834381) with tilt (-0.039409585 0.05041575 -0.25231665) triclinic box = (-7.7516804 -8.9566857 -29.834381) to (7.7516804 8.9566857 29.834381) with tilt (-0.039409585 0.05042836 -0.25231665) triclinic box = (-7.7516804 -8.9566857 -29.834381) to (7.7516804 8.9566857 29.834381) with tilt (-0.039409585 0.05042836 -0.25237976) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042664 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032339385 estimated relative force accuracy = 9.7389098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.01551885 -7.0810028 1865.9811 1849.4627 901.558 78.251268 -437.78472 1285.3767 -163.2918 1841.5801 1825.2778 889.76857 77.227997 -432.05992 1268.5682 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800316 ave 800316 max 800316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800316 Ave neighs/atom = 529.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7536188 -8.9566857 -29.834381) to (7.7536188 8.9566857 29.834381) with tilt (-0.039409585 0.05042836 -0.25237976) triclinic box = (-7.7536188 -8.9589254 -29.834381) to (7.7536188 8.9589254 29.834381) with tilt (-0.039409585 0.05042836 -0.25237976) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.039409585 0.05042836 -0.25237976) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.05042836 -0.25237976) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25237976) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041351 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003236244 estimated relative force accuracy = 9.7458528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.00042613035 -7.0810051 -31.247828 -89.647244 -850.33985 44.045832 -409.40463 1348.8399 -163.29186 -30.839208 -88.474951 -839.22018 43.469857 -404.05095 1331.2015 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799716 ave 799716 max 799716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799716 Ave neighs/atom = 528.9127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7555573 -8.9589254 -29.841842) to (7.7555573 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7555573 -8.9611652 -29.841842) to (7.7555573 8.9611652 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7555573 -8.9611652 -29.849302) to (7.7555573 8.9611652 29.849302) with tilt (-0.03941944 0.050440971 -0.25244287) triclinic box = (-7.7555573 -8.9611652 -29.849302) to (7.7555573 8.9611652 29.849302) with tilt (-0.039429295 0.050440971 -0.25244287) triclinic box = (-7.7555573 -8.9611652 -29.849302) to (7.7555573 8.9611652 29.849302) with tilt (-0.039429295 0.050453581 -0.25244287) triclinic box = (-7.7555573 -8.9611652 -29.849302) to (7.7555573 8.9611652 29.849302) with tilt (-0.039429295 0.050453581 -0.25250598) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040038 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032385508 estimated relative force accuracy = 9.7527996e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.015524666 -7.0809978 -1926.522 -2026.6635 -2600.192 9.8866174 -381.04229 1412.1615 -163.29169 -1901.3294 -2000.1613 -2566.19 9.7573328 -376.0595 1393.6951 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799119 ave 799119 max 799119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799119 Ave neighs/atom = 528.51786 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7574957 -8.9611652 -29.849302) to (7.7574957 8.9611652 29.849302) with tilt (-0.039429295 0.050453581 -0.25250598) triclinic box = (-7.7574957 -8.9634049 -29.849302) to (7.7574957 8.9634049 29.849302) with tilt (-0.039429295 0.050453581 -0.25250598) triclinic box = (-7.7574957 -8.9634049 -29.856763) to (7.7574957 8.9634049 29.856763) with tilt (-0.039429295 0.050453581 -0.25250598) triclinic box = (-7.7574957 -8.9634049 -29.856763) to (7.7574957 8.9634049 29.856763) with tilt (-0.03943915 0.050453581 -0.25250598) triclinic box = (-7.7574957 -8.9634049 -29.856763) to (7.7574957 8.9634049 29.856763) with tilt (-0.03943915 0.050466191 -0.25250598) triclinic box = (-7.7574957 -8.9634049 -29.856763) to (7.7574957 8.9634049 29.856763) with tilt (-0.03943915 0.050466191 -0.25256909) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038726 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032408588 estimated relative force accuracy = 9.7597502e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.031041125 -7.0809813 -3819.797 -3961.5836 -4348.1899 -24.203935 -352.56636 1475.6413 -163.29131 -3769.8466 -3909.779 -4291.3298 -23.887426 -347.95594 1456.3447 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798540 ave 798540 max 798540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798540 Ave neighs/atom = 528.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7594341 -8.9634049 -29.856763) to (7.7594341 8.9634049 29.856763) with tilt (-0.03943915 0.050466191 -0.25256909) triclinic box = (-7.7594341 -8.9656446 -29.856763) to (7.7594341 8.9656446 29.856763) with tilt (-0.03943915 0.050466191 -0.25256909) triclinic box = (-7.7594341 -8.9656446 -29.864223) to (7.7594341 8.9656446 29.864223) with tilt (-0.03943915 0.050466191 -0.25256909) triclinic box = (-7.7594341 -8.9656446 -29.864223) to (7.7594341 8.9656446 29.864223) with tilt (-0.039449005 0.050466191 -0.25256909) triclinic box = (-7.7594341 -8.9656446 -29.864223) to (7.7594341 8.9656446 29.864223) with tilt (-0.039449005 0.050478801 -0.25256909) triclinic box = (-7.7594341 -8.9656446 -29.864223) to (7.7594341 8.9656446 29.864223) with tilt (-0.039449005 0.050478801 -0.2526322) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037413 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032431681 estimated relative force accuracy = 9.7667045e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.046558191 -7.0809553 -5711.0349 -5894.6792 -6094.2864 -58.418353 -324.12417 1538.9392 -163.29071 -5636.3532 -5817.5961 -6014.593 -57.654431 -319.88569 1518.8149 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797982 ave 797982 max 797982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797982 Ave neighs/atom = 527.76587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7613725 -8.9656446 -29.864223) to (7.7613725 8.9656446 29.864223) with tilt (-0.039449005 0.050478801 -0.2526322) triclinic box = (-7.7613725 -8.9678843 -29.864223) to (7.7613725 8.9678843 29.864223) with tilt (-0.039449005 0.050478801 -0.2526322) triclinic box = (-7.7613725 -8.9678843 -29.871684) to (7.7613725 8.9678843 29.871684) with tilt (-0.039449005 0.050478801 -0.2526322) triclinic box = (-7.7613725 -8.9678843 -29.871684) to (7.7613725 8.9678843 29.871684) with tilt (-0.039458859 0.050478801 -0.2526322) triclinic box = (-7.7613725 -8.9678843 -29.871684) to (7.7613725 8.9678843 29.871684) with tilt (-0.039458859 0.050491412 -0.2526322) triclinic box = (-7.7613725 -8.9678843 -29.871684) to (7.7613725 8.9678843 29.871684) with tilt (-0.039458859 0.050491412 -0.25269531) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036101 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032454787 estimated relative force accuracy = 9.7736626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.062076718 -7.0809198 -7600.3007 -7825.5597 -7838.5644 -92.504516 -295.70658 1602.1381 -163.28989 -7500.9135 -7723.2269 -7736.0616 -91.294859 -291.83971 1581.1874 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797502 ave 797502 max 797502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797502 Ave neighs/atom = 527.44841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633109 -8.9678843 -29.871684) to (7.7633109 8.9678843 29.871684) with tilt (-0.039458859 0.050491412 -0.25269531) triclinic box = (-7.7633109 -8.9701241 -29.871684) to (7.7633109 8.9701241 29.871684) with tilt (-0.039458859 0.050491412 -0.25269531) triclinic box = (-7.7633109 -8.9701241 -29.879144) to (7.7633109 8.9701241 29.879144) with tilt (-0.039458859 0.050491412 -0.25269531) triclinic box = (-7.7633109 -8.9701241 -29.879144) to (7.7633109 8.9701241 29.879144) with tilt (-0.039468714 0.050491412 -0.25269531) triclinic box = (-7.7633109 -8.9701241 -29.879144) to (7.7633109 8.9701241 29.879144) with tilt (-0.039468714 0.050504022 -0.25269531) triclinic box = (-7.7633109 -8.9701241 -29.879144) to (7.7633109 8.9701241 29.879144) with tilt (-0.039468714 0.050504022 -0.25275843) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034789 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032477905 estimated relative force accuracy = 9.7806246e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.077597114 -7.0808745 -9487.3806 -9754.2469 -9580.7473 -126.48958 -267.28589 1665.2551 -163.28885 -9363.3166 -9626.6932 -9455.4624 -124.83551 -263.79067 1643.479 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14721 ave 14721 max 14721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796908 ave 796908 max 796908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796908 Ave neighs/atom = 527.05556 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7652493 -8.9701241 -29.879144) to (7.7652493 8.9701241 29.879144) with tilt (-0.039468714 0.050504022 -0.25275843) triclinic box = (-7.7652493 -8.9723638 -29.879144) to (7.7652493 8.9723638 29.879144) with tilt (-0.039468714 0.050504022 -0.25275843) triclinic box = (-7.7652493 -8.9723638 -29.886604) to (7.7652493 8.9723638 29.886604) with tilt (-0.039468714 0.050504022 -0.25275843) triclinic box = (-7.7652493 -8.9723638 -29.886604) to (7.7652493 8.9723638 29.886604) with tilt (-0.039478569 0.050504022 -0.25275843) triclinic box = (-7.7652493 -8.9723638 -29.886604) to (7.7652493 8.9723638 29.886604) with tilt (-0.039478569 0.050516632 -0.25275843) triclinic box = (-7.7652493 -8.9723638 -29.886604) to (7.7652493 8.9723638 29.886604) with tilt (-0.039478569 0.050516632 -0.25282154) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033477 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032501035 estimated relative force accuracy = 9.7875903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.093118536 -7.0808194 -11372.335 -11680.917 -11320.915 -160.46249 -238.93866 1728.3329 -163.28758 -11223.622 -11528.169 -11172.874 -158.36417 -235.81413 1705.732 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 332.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796554 ave 796554 max 796554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796554 Ave neighs/atom = 526.82143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7671877 -8.9723638 -29.886604) to (7.7671877 8.9723638 29.886604) with tilt (-0.039478569 0.050516632 -0.25282154) triclinic box = (-7.7671877 -8.9746035 -29.886604) to (7.7671877 8.9746035 29.886604) with tilt (-0.039478569 0.050516632 -0.25282154) triclinic box = (-7.7671877 -8.9746035 -29.894065) to (7.7671877 8.9746035 29.894065) with tilt (-0.039478569 0.050516632 -0.25282154) triclinic box = (-7.7671877 -8.9746035 -29.894065) to (7.7671877 8.9746035 29.894065) with tilt (-0.039488424 0.050516632 -0.25282154) triclinic box = (-7.7671877 -8.9746035 -29.894065) to (7.7671877 8.9746035 29.894065) with tilt (-0.039488424 0.050529242 -0.25282154) triclinic box = (-7.7671877 -8.9746035 -29.894065) to (7.7671877 8.9746035 29.894065) with tilt (-0.039488424 0.050529242 -0.25288465) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032166 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032524178 estimated relative force accuracy = 9.7945597e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.10864192 -7.080755 -13255.48 -13605.672 -13059.235 -194.54864 -210.57976 1791.3422 -163.28609 -13082.142 -13427.755 -12888.463 -192.00458 -207.82606 1767.9173 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796110 ave 796110 max 796110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796110 Ave neighs/atom = 526.52778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7691261 -8.9746035 -29.894065) to (7.7691261 8.9746035 29.894065) with tilt (-0.039488424 0.050529242 -0.25288465) triclinic box = (-7.7691261 -8.9768433 -29.894065) to (7.7691261 8.9768433 29.894065) with tilt (-0.039488424 0.050529242 -0.25288465) triclinic box = (-7.7691261 -8.9768433 -29.901525) to (7.7691261 8.9768433 29.901525) with tilt (-0.039488424 0.050529242 -0.25288465) triclinic box = (-7.7691261 -8.9768433 -29.901525) to (7.7691261 8.9768433 29.901525) with tilt (-0.039498279 0.050529242 -0.25288465) triclinic box = (-7.7691261 -8.9768433 -29.901525) to (7.7691261 8.9768433 29.901525) with tilt (-0.039498279 0.050541853 -0.25288465) triclinic box = (-7.7691261 -8.9768433 -29.901525) to (7.7691261 8.9768433 29.901525) with tilt (-0.039498279 0.050541853 -0.25294776) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030855 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032547334 estimated relative force accuracy = 9.801533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.12416632 -7.0806811 -15136.461 -15528.318 -14795.681 -228.64895 -182.29347 1854.3256 -163.28439 -14938.525 -15325.258 -14602.202 -225.65897 -179.90966 1830.0771 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795546 ave 795546 max 795546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795546 Ave neighs/atom = 526.15476 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7710645 -8.9768433 -29.901525) to (7.7710645 8.9768433 29.901525) with tilt (-0.039498279 0.050541853 -0.25294776) triclinic box = (-7.7710645 -8.979083 -29.901525) to (7.7710645 8.979083 29.901525) with tilt (-0.039498279 0.050541853 -0.25294776) triclinic box = (-7.7710645 -8.979083 -29.908986) to (7.7710645 8.979083 29.908986) with tilt (-0.039498279 0.050541853 -0.25294776) triclinic box = (-7.7710645 -8.979083 -29.908986) to (7.7710645 8.979083 29.908986) with tilt (-0.039508134 0.050541853 -0.25294776) triclinic box = (-7.7710645 -8.979083 -29.908986) to (7.7710645 8.979083 29.908986) with tilt (-0.039508134 0.050554463 -0.25294776) triclinic box = (-7.7710645 -8.979083 -29.908986) to (7.7710645 8.979083 29.908986) with tilt (-0.039508134 0.050554463 -0.25301087) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029544 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032570502 estimated relative force accuracy = 9.8085101e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.13969365 -7.0805979 -17015.568 -17448.857 -16530.281 -262.63076 -154.02665 1917.2145 -163.28247 -16793.06 -17220.683 -16314.119 -259.19641 -152.01249 1892.1436 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795066 ave 795066 max 795066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795066 Ave neighs/atom = 525.8373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7730029 -8.979083 -29.908986) to (7.7730029 8.979083 29.908986) with tilt (-0.039508134 0.050554463 -0.25301087) triclinic box = (-7.7730029 -8.9813227 -29.908986) to (7.7730029 8.9813227 29.908986) with tilt (-0.039508134 0.050554463 -0.25301087) triclinic box = (-7.7730029 -8.9813227 -29.916446) to (7.7730029 8.9813227 29.916446) with tilt (-0.039508134 0.050554463 -0.25301087) triclinic box = (-7.7730029 -8.9813227 -29.916446) to (7.7730029 8.9813227 29.916446) with tilt (-0.039517989 0.050554463 -0.25301087) triclinic box = (-7.7730029 -8.9813227 -29.916446) to (7.7730029 8.9813227 29.916446) with tilt (-0.039517989 0.050567073 -0.25301087) triclinic box = (-7.7730029 -8.9813227 -29.916446) to (7.7730029 8.9813227 29.916446) with tilt (-0.039517989 0.050567073 -0.25307398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028233 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032593683 estimated relative force accuracy = 9.8154909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.15522244 -7.0805047 -18892.449 -19367.506 -18262.807 -296.61078 -125.65347 1980.0878 -163.28032 -18645.398 -19114.242 -18023.989 -292.73208 -124.01033 1954.1947 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794424 ave 794424 max 794424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794424 Ave neighs/atom = 525.4127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7749413 -8.9813227 -29.916446) to (7.7749413 8.9813227 29.916446) with tilt (-0.039517989 0.050567073 -0.25307398) triclinic box = (-7.7749413 -8.9835625 -29.916446) to (7.7749413 8.9835625 29.916446) with tilt (-0.039517989 0.050567073 -0.25307398) triclinic box = (-7.7749413 -8.9835625 -29.923907) to (7.7749413 8.9835625 29.923907) with tilt (-0.039517989 0.050567073 -0.25307398) triclinic box = (-7.7749413 -8.9835625 -29.923907) to (7.7749413 8.9835625 29.923907) with tilt (-0.039527843 0.050567073 -0.25307398) triclinic box = (-7.7749413 -8.9835625 -29.923907) to (7.7749413 8.9835625 29.923907) with tilt (-0.039527843 0.050579683 -0.25307398) triclinic box = (-7.7749413 -8.9835625 -29.923907) to (7.7749413 8.9835625 29.923907) with tilt (-0.039527843 0.050579683 -0.25313709) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026922 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032616877 estimated relative force accuracy = 9.8224755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.1707502 -7.0804024 -20767.459 -21284.173 -19993.622 -330.55613 -97.434961 2042.8538 -163.27796 -20495.888 -21005.845 -19732.171 -326.23354 -96.16083 2016.14 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793818 ave 793818 max 793818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793818 Ave neighs/atom = 525.0119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7768797 -8.9835625 -29.923907) to (7.7768797 8.9835625 29.923907) with tilt (-0.039527843 0.050579683 -0.25313709) triclinic box = (-7.7768797 -8.9858022 -29.923907) to (7.7768797 8.9858022 29.923907) with tilt (-0.039527843 0.050579683 -0.25313709) triclinic box = (-7.7768797 -8.9858022 -29.931367) to (7.7768797 8.9858022 29.931367) with tilt (-0.039527843 0.050579683 -0.25313709) triclinic box = (-7.7768797 -8.9858022 -29.931367) to (7.7768797 8.9858022 29.931367) with tilt (-0.039537698 0.050579683 -0.25313709) triclinic box = (-7.7768797 -8.9858022 -29.931367) to (7.7768797 8.9858022 29.931367) with tilt (-0.039537698 0.050592294 -0.25313709) triclinic box = (-7.7768797 -8.9858022 -29.931367) to (7.7768797 8.9858022 29.931367) with tilt (-0.039537698 0.050592294 -0.2532002) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025612 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032640083 estimated relative force accuracy = 9.8294639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.18628174 -7.0802907 -22640.505 -23198.901 -21722.512 -364.61136 -69.246203 2105.4442 -163.27538 -22344.441 -22895.535 -21438.453 -359.84343 -68.340689 2077.9119 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793290 ave 793290 max 793290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793290 Ave neighs/atom = 524.6627 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7788181 -8.9858022 -29.931367) to (7.7788181 8.9858022 29.931367) with tilt (-0.039537698 0.050592294 -0.2532002) triclinic box = (-7.7788181 -8.9880419 -29.931367) to (7.7788181 8.9880419 29.931367) with tilt (-0.039537698 0.050592294 -0.2532002) triclinic box = (-7.7788181 -8.9880419 -29.938828) to (7.7788181 8.9880419 29.938828) with tilt (-0.039537698 0.050592294 -0.2532002) triclinic box = (-7.7788181 -8.9880419 -29.938828) to (7.7788181 8.9880419 29.938828) with tilt (-0.039547553 0.050592294 -0.2532002) triclinic box = (-7.7788181 -8.9880419 -29.938828) to (7.7788181 8.9880419 29.938828) with tilt (-0.039547553 0.050604904 -0.2532002) triclinic box = (-7.7788181 -8.9880419 -29.938828) to (7.7788181 8.9880419 29.938828) with tilt (-0.039547553 0.050604904 -0.25326331) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024301 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032663301 estimated relative force accuracy = 9.8364561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.20181537 -7.0801693 -24511.538 -25111.614 -23449.381 -398.62202 -41.085569 2167.9765 -163.27258 -24191.007 -24783.236 -23142.74 -393.40935 -40.548304 2139.6265 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792600 ave 792600 max 792600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792600 Ave neighs/atom = 524.20635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7807565 -8.9880419 -29.938828) to (7.7807565 8.9880419 29.938828) with tilt (-0.039547553 0.050604904 -0.25326331) triclinic box = (-7.7807565 -8.9902817 -29.938828) to (7.7807565 8.9902817 29.938828) with tilt (-0.039547553 0.050604904 -0.25326331) triclinic box = (-7.7807565 -8.9902817 -29.946288) to (7.7807565 8.9902817 29.946288) with tilt (-0.039547553 0.050604904 -0.25326331) triclinic box = (-7.7807565 -8.9902817 -29.946288) to (7.7807565 8.9902817 29.946288) with tilt (-0.039557408 0.050604904 -0.25326331) triclinic box = (-7.7807565 -8.9902817 -29.946288) to (7.7807565 8.9902817 29.946288) with tilt (-0.039557408 0.050617514 -0.25326331) triclinic box = (-7.7807565 -8.9902817 -29.946288) to (7.7807565 8.9902817 29.946288) with tilt (-0.039557408 0.050617514 -0.25332642) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022991 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032686532 estimated relative force accuracy = 9.8434521e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.21734942 -7.0800382 -26380.508 -27022.16 -25174.189 -432.65668 -13.043433 2230.4383 -163.26956 -26035.537 -26668.798 -24844.993 -426.99895 -12.872868 2201.2715 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792006 ave 792006 max 792006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792006 Ave neighs/atom = 523.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7826949 -8.9902817 -29.946288) to (7.7826949 8.9902817 29.946288) with tilt (-0.039557408 0.050617514 -0.25332642) triclinic box = (-7.7826949 -8.9925214 -29.946288) to (7.7826949 8.9925214 29.946288) with tilt (-0.039557408 0.050617514 -0.25332642) triclinic box = (-7.7826949 -8.9925214 -29.953749) to (7.7826949 8.9925214 29.953749) with tilt (-0.039557408 0.050617514 -0.25332642) triclinic box = (-7.7826949 -8.9925214 -29.953749) to (7.7826949 8.9925214 29.953749) with tilt (-0.039567263 0.050617514 -0.25332642) triclinic box = (-7.7826949 -8.9925214 -29.953749) to (7.7826949 8.9925214 29.953749) with tilt (-0.039567263 0.050630124 -0.25332642) triclinic box = (-7.7826949 -8.9925214 -29.953749) to (7.7826949 8.9925214 29.953749) with tilt (-0.039567263 0.050630124 -0.25338953) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021681 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032709776 estimated relative force accuracy = 9.8504518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.23288551 -7.0798973 -28247.453 -28930.642 -26897.267 -466.65977 15.015436 2292.8602 -163.26631 -27878.068 -28552.324 -26545.539 -460.55738 14.819084 2262.8771 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791538 ave 791538 max 791538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791538 Ave neighs/atom = 523.50397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7846333 -8.9925214 -29.953749) to (7.7846333 8.9925214 29.953749) with tilt (-0.039567263 0.050630124 -0.25338953) triclinic box = (-7.7846333 -8.9947611 -29.953749) to (7.7846333 8.9947611 29.953749) with tilt (-0.039567263 0.050630124 -0.25338953) triclinic box = (-7.7846333 -8.9947611 -29.961209) to (7.7846333 8.9947611 29.961209) with tilt (-0.039567263 0.050630124 -0.25338953) triclinic box = (-7.7846333 -8.9947611 -29.961209) to (7.7846333 8.9947611 29.961209) with tilt (-0.039577118 0.050630124 -0.25338953) triclinic box = (-7.7846333 -8.9947611 -29.961209) to (7.7846333 8.9947611 29.961209) with tilt (-0.039577118 0.050642735 -0.25338953) triclinic box = (-7.7846333 -8.9947611 -29.961209) to (7.7846333 8.9947611 29.961209) with tilt (-0.039577118 0.050642735 -0.25345264) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020372 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032733032 estimated relative force accuracy = 9.8574554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.24842376 -7.0797472 -30112.365 -30837.061 -28618.505 -500.52582 43.141421 2355.2681 -163.26285 -29718.594 -30433.813 -28244.268 -493.98058 42.577272 2324.4689 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790902 ave 790902 max 790902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790902 Ave neighs/atom = 523.08333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7865717 -8.9947611 -29.961209) to (7.7865717 8.9947611 29.961209) with tilt (-0.039577118 0.050642735 -0.25345264) triclinic box = (-7.7865717 -8.9970009 -29.961209) to (7.7865717 8.9970009 29.961209) with tilt (-0.039577118 0.050642735 -0.25345264) triclinic box = (-7.7865717 -8.9970009 -29.968669) to (7.7865717 8.9970009 29.968669) with tilt (-0.039577118 0.050642735 -0.25345264) triclinic box = (-7.7865717 -8.9970009 -29.968669) to (7.7865717 8.9970009 29.968669) with tilt (-0.039586973 0.050642735 -0.25345264) triclinic box = (-7.7865717 -8.9970009 -29.968669) to (7.7865717 8.9970009 29.968669) with tilt (-0.039586973 0.050655345 -0.25345264) triclinic box = (-7.7865717 -8.9970009 -29.968669) to (7.7865717 8.9970009 29.968669) with tilt (-0.039586973 0.050655345 -0.25351575) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019062 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032756301 estimated relative force accuracy = 9.8644627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.26396242 -7.079587 -31975.174 -32741.379 -30337.824 -534.38816 71.186242 2417.5251 -163.25916 -31557.043 -32313.229 -29941.104 -527.4001 70.255358 2385.9117 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790068 ave 790068 max 790068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790068 Ave neighs/atom = 522.53175 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7885101 -8.9970009 -29.968669) to (7.7885101 8.9970009 29.968669) with tilt (-0.039586973 0.050655345 -0.25351575) triclinic box = (-7.7885101 -8.9992406 -29.968669) to (7.7885101 8.9992406 29.968669) with tilt (-0.039586973 0.050655345 -0.25351575) triclinic box = (-7.7885101 -8.9992406 -29.97613) to (7.7885101 8.9992406 29.97613) with tilt (-0.039586973 0.050655345 -0.25351575) triclinic box = (-7.7885101 -8.9992406 -29.97613) to (7.7885101 8.9992406 29.97613) with tilt (-0.039596828 0.050655345 -0.25351575) triclinic box = (-7.7885101 -8.9992406 -29.97613) to (7.7885101 8.9992406 29.97613) with tilt (-0.039596828 0.050667955 -0.25351575) triclinic box = (-7.7885101 -8.9992406 -29.97613) to (7.7885101 8.9992406 29.97613) with tilt (-0.039596828 0.050667955 -0.25357887) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29017753 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032779582 estimated relative force accuracy = 9.8714738e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.27950289 -7.0794175 -33836.084 -34643.945 -32055.076 -568.2926 99.255664 2479.7563 -163.25525 -33393.619 -34190.916 -31635.9 -560.86118 97.957724 2447.3292 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789378 ave 789378 max 789378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789378 Ave neighs/atom = 522.0754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7904485 -8.9992406 -29.97613) to (7.7904485 8.9992406 29.97613) with tilt (-0.039596828 0.050667955 -0.25357887) triclinic box = (-7.7904485 -9.0014803 -29.97613) to (7.7904485 9.0014803 29.97613) with tilt (-0.039596828 0.050667955 -0.25357887) triclinic box = (-7.7904485 -9.0014803 -29.98359) to (7.7904485 9.0014803 29.98359) with tilt (-0.039596828 0.050667955 -0.25357887) triclinic box = (-7.7904485 -9.0014803 -29.98359) to (7.7904485 9.0014803 29.98359) with tilt (-0.039606682 0.050667955 -0.25357887) triclinic box = (-7.7904485 -9.0014803 -29.98359) to (7.7904485 9.0014803 29.98359) with tilt (-0.039606682 0.050680565 -0.25357887) triclinic box = (-7.7904485 -9.0014803 -29.98359) to (7.7904485 9.0014803 29.98359) with tilt (-0.039606682 0.050680565 -0.25364198) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016444 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032802876 estimated relative force accuracy = 9.8784887e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.29504554 -7.0792386 -35695.032 -36544.491 -33770.43 -602.19213 127.30161 2541.911 -163.25112 -35228.257 -36066.608 -33328.823 -594.31743 125.63693 2508.6711 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788760 ave 788760 max 788760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788760 Ave neighs/atom = 521.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7923869 -9.0014803 -29.98359) to (7.7923869 9.0014803 29.98359) with tilt (-0.039606682 0.050680565 -0.25364198) triclinic box = (-7.7923869 -9.00372 -29.98359) to (7.7923869 9.00372 29.98359) with tilt (-0.039606682 0.050680565 -0.25364198) triclinic box = (-7.7923869 -9.00372 -29.991051) to (7.7923869 9.00372 29.991051) with tilt (-0.039606682 0.050680565 -0.25364198) triclinic box = (-7.7923869 -9.00372 -29.991051) to (7.7923869 9.00372 29.991051) with tilt (-0.039616537 0.050680565 -0.25364198) triclinic box = (-7.7923869 -9.00372 -29.991051) to (7.7923869 9.00372 29.991051) with tilt (-0.039616537 0.050693176 -0.25364198) triclinic box = (-7.7923869 -9.00372 -29.991051) to (7.7923869 9.00372 29.991051) with tilt (-0.039616537 0.050693176 -0.25370509) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015135 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032826183 estimated relative force accuracy = 9.8855074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22705 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0.31058924 -7.07905 -37551.949 -38442.895 -35484.11 -636.02673 155.30168 2603.9986 -163.24677 -37060.892 -37940.187 -35020.094 -627.70958 153.27084 2569.9468 Loop time of 6.02e-07 on 1 procs for 0 steps with 1512 atoms 166.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.02e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 787962 ave 787962 max 787962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787962 Ave neighs/atom = 521.13889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 319.51144770709714749 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7536188 -9.00372 -29.991051) to (7.7536188 9.00372 29.991051) with tilt (-0.039616537 0.050693176 -0.25370509) triclinic box = (-7.7536188 -8.9589254 -29.991051) to (7.7536188 8.9589254 29.991051) with tilt (-0.039616537 0.050693176 -0.25370509) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.039616537 0.050693176 -0.25370509) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.050693176 -0.25370509) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25370509) triclinic box = (-7.7536188 -8.9589254 -29.841842) to (7.7536188 8.9589254 29.841842) with tilt (-0.03941944 0.050440971 -0.25244287) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041351 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003236244 estimated relative force accuracy = 9.7458528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22705 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22705 0 -7.0810051 -31.247828 -89.647244 -850.33985 44.045832 -409.40463 1348.8399 -163.29186 -30.839208 -88.474951 -839.22018 43.469857 -404.05095 1331.2015 22724 0 -7.0810081 15.219431 22.494911 38.378323 -0.40961843 -64.521713 54.193918 -163.29193 15.020411 22.200751 37.87646 -0.40426196 -63.67798 53.485238 Loop time of 1.23557 on 1 procs for 19 steps with 1512 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 = -163.291857587758 -163.291927665864 -163.291927665864 Force two-norm initial, final = 227.56672 12.453761 Force max component initial, final = 202.96934 9.1595422 Final line search alpha, max atom move = 8.5834759e-08 7.8620709e-07 Iterations, force evaluations = 19 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63078 | 0.63078 | 0.63078 | 0.0 | 51.05 Bond | 0.041385 | 0.041385 | 0.041385 | 0.0 | 3.35 Kspace | 0.2076 | 0.2076 | 0.2076 | 0.0 | 16.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018537 | 0.0018537 | 0.0018537 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00024771 | 0.00024771 | 0.00024771 | 0.0 | 0.02 Other | | 0.3537 | | | 28.63 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799716 ave 799716 max 799716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799716 Ave neighs/atom = 528.9127 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290408 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379486 estimated relative force accuracy = 9.750986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22724 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22724 0.015408856 -7.0810081 15.211338 21.74929 38.373987 -0.46925053 -64.528701 54.147724 -163.29193 15.012423 21.46488 37.872181 -0.46311427 -63.684876 53.439649 22859 0.00042466782 -7.0810109 -41.912646 -102.53572 -711.61906 52.455781 -329.98928 1238.0633 -163.29199 -41.364565 -101.19488 -702.31341 51.769831 -325.67409 1221.8735 Loop time of 3.00159 on 1 procs for 135 steps with 1512 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 = -163.29192765078 -163.291990574759 -163.291990771594 Force two-norm initial, final = 10.307478 0.2300482 Force max component initial, final = 0.35533665 0.0097930727 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 135 136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1616 | 2.1616 | 2.1616 | 0.0 | 72.02 Bond | 0.12645 | 0.12645 | 0.12645 | 0.0 | 4.21 Kspace | 0.70293 | 0.70293 | 0.70293 | 0.0 | 23.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063693 | 0.0063693 | 0.0063693 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004206 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799794 ave 799794 max 799794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799794 Ave neighs/atom = 528.96429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 25 =========================== Changing box ... triclinic box = (-7.7149106 -8.9590863 -29.83696) to (7.7149106 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7149106 -8.9142909 -29.83696) to (7.7149106 8.9142909 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7149106 -8.9142909 -29.687775) to (7.7149106 8.9142909 29.687775) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7149106 -8.9142909 -29.687775) to (7.7149106 8.9142909 29.687775) with tilt (-0.039538369 0.042212425 -0.22619581) triclinic box = (-7.7149106 -8.9142909 -29.687775) to (7.7149106 8.9142909 29.687775) with tilt (-0.039538369 0.042001363 -0.22619581) triclinic box = (-7.7149106 -8.9142909 -29.687775) to (7.7149106 8.9142909 29.687775) with tilt (-0.039538369 0.042001363 -0.22506483) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29067101 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031920477 estimated relative force accuracy = 9.6127569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.30995013 -7.0791399 38306.156 39088.768 34708.571 740.75565 -901.1652 -48.304562 -163.24885 37805.236 38577.615 34254.697 731.06899 -889.38091 -47.672896 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811452 ave 811452 max 811452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811452 Ave neighs/atom = 536.6746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.716849 -8.9142909 -29.687775) to (7.716849 8.9142909 29.687775) with tilt (-0.039538369 0.042001363 -0.22506483) triclinic box = (-7.716849 -8.9165307 -29.687775) to (7.716849 8.9165307 29.687775) with tilt (-0.039538369 0.042001363 -0.22506483) triclinic box = (-7.716849 -8.9165307 -29.695234) to (7.716849 8.9165307 29.695234) with tilt (-0.039538369 0.042001363 -0.22506483) triclinic box = (-7.716849 -8.9165307 -29.695234) to (7.716849 8.9165307 29.695234) with tilt (-0.039548303 0.042001363 -0.22506483) triclinic box = (-7.716849 -8.9165307 -29.695234) to (7.716849 8.9165307 29.695234) with tilt (-0.039548303 0.042011916 -0.22506483) triclinic box = (-7.716849 -8.9165307 -29.695234) to (7.716849 8.9165307 29.695234) with tilt (-0.039548303 0.042011916 -0.22512138) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065784 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031943308 estimated relative force accuracy = 9.6196324e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.29446896 -7.0793249 36368.498 37108.979 32918.519 706.21367 -872.37927 16.735834 -163.25311 35892.917 36623.715 32488.053 696.9787 -860.9714 16.516984 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810834 ave 810834 max 810834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810834 Ave neighs/atom = 536.26587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7187875 -8.9165307 -29.695234) to (7.7187875 8.9165307 29.695234) with tilt (-0.039548303 0.042011916 -0.22512138) triclinic box = (-7.7187875 -8.9187705 -29.695234) to (7.7187875 8.9187705 29.695234) with tilt (-0.039548303 0.042011916 -0.22512138) triclinic box = (-7.7187875 -8.9187705 -29.702694) to (7.7187875 8.9187705 29.702694) with tilt (-0.039548303 0.042011916 -0.22512138) triclinic box = (-7.7187875 -8.9187705 -29.702694) to (7.7187875 8.9187705 29.702694) with tilt (-0.039558237 0.042011916 -0.22512138) triclinic box = (-7.7187875 -8.9187705 -29.702694) to (7.7187875 8.9187705 29.702694) with tilt (-0.039558237 0.042022469 -0.22512138) triclinic box = (-7.7187875 -8.9187705 -29.702694) to (7.7187875 8.9187705 29.702694) with tilt (-0.039558237 0.042022469 -0.22517793) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064467 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031966152 estimated relative force accuracy = 9.6265118e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.27898287 -7.0795001 34433.184 35131.344 31130.598 671.61082 -843.57873 81.699495 -163.25715 33982.911 34671.941 30723.512 662.82835 -832.54747 80.631133 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810420 ave 810420 max 810420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810420 Ave neighs/atom = 535.99206 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7207259 -8.9187705 -29.702694) to (7.7207259 8.9187705 29.702694) with tilt (-0.039558237 0.042022469 -0.22517793) triclinic box = (-7.7207259 -8.9210102 -29.702694) to (7.7207259 8.9210102 29.702694) with tilt (-0.039558237 0.042022469 -0.22517793) triclinic box = (-7.7207259 -8.9210102 -29.710153) to (7.7207259 8.9210102 29.710153) with tilt (-0.039558237 0.042022469 -0.22517793) triclinic box = (-7.7207259 -8.9210102 -29.710153) to (7.7207259 8.9210102 29.710153) with tilt (-0.039568172 0.042022469 -0.22517793) triclinic box = (-7.7207259 -8.9210102 -29.710153) to (7.7207259 8.9210102 29.710153) with tilt (-0.039568172 0.042033022 -0.22517793) triclinic box = (-7.7207259 -8.9210102 -29.710153) to (7.7207259 8.9210102 29.710153) with tilt (-0.039568172 0.042033022 -0.22523447) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063151 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031989008 estimated relative force accuracy = 9.6333949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.26349884 -7.0796658 32499.855 33155.861 29344.654 637.00533 -814.78455 146.55375 -163.26097 32074.863 32722.29 28960.922 628.67538 -804.12983 144.6373 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809772 ave 809772 max 809772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809772 Ave neighs/atom = 535.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7226643 -8.9210102 -29.710153) to (7.7226643 8.9210102 29.710153) with tilt (-0.039568172 0.042033022 -0.22523447) triclinic box = (-7.7226643 -8.92325 -29.710153) to (7.7226643 8.92325 29.710153) with tilt (-0.039568172 0.042033022 -0.22523447) triclinic box = (-7.7226643 -8.92325 -29.717612) to (7.7226643 8.92325 29.717612) with tilt (-0.039568172 0.042033022 -0.22523447) triclinic box = (-7.7226643 -8.92325 -29.717612) to (7.7226643 8.92325 29.717612) with tilt (-0.039578106 0.042033022 -0.22523447) triclinic box = (-7.7226643 -8.92325 -29.717612) to (7.7226643 8.92325 29.717612) with tilt (-0.039578106 0.042043575 -0.22523447) triclinic box = (-7.7226643 -8.92325 -29.717612) to (7.7226643 8.92325 29.717612) with tilt (-0.039578106 0.042043575 -0.22529102) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061834 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032011877 estimated relative force accuracy = 9.6402817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.24801241 -7.0798217 30568.687 31182.478 27560.751 602.44938 -786.04255 211.37694 -163.26457 30168.949 30774.713 27200.347 594.57131 -775.76368 208.61282 Loop time of 5.82e-07 on 1 procs for 0 steps with 1512 atoms 171.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809100 ave 809100 max 809100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809100 Ave neighs/atom = 535.11905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7246027 -8.92325 -29.717612) to (7.7246027 8.92325 29.717612) with tilt (-0.039578106 0.042043575 -0.22529102) triclinic box = (-7.7246027 -8.9254898 -29.717612) to (7.7246027 8.9254898 29.717612) with tilt (-0.039578106 0.042043575 -0.22529102) triclinic box = (-7.7246027 -8.9254898 -29.725071) to (7.7246027 8.9254898 29.725071) with tilt (-0.039578106 0.042043575 -0.22529102) triclinic box = (-7.7246027 -8.9254898 -29.725071) to (7.7246027 8.9254898 29.725071) with tilt (-0.03958804 0.042043575 -0.22529102) triclinic box = (-7.7246027 -8.9254898 -29.725071) to (7.7246027 8.9254898 29.725071) with tilt (-0.03958804 0.042054128 -0.22529102) triclinic box = (-7.7246027 -8.9254898 -29.725071) to (7.7246027 8.9254898 29.725071) with tilt (-0.03958804 0.042054128 -0.22534757) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060518 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032034759 estimated relative force accuracy = 9.6471724e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.23252394 -7.0799684 28639.63 29211.183 25778.718 567.94752 -757.28365 276.11176 -163.26795 28265.117 28829.196 25441.617 560.52062 -747.38085 272.50112 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808608 ave 808608 max 808608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808608 Ave neighs/atom = 534.79365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7265411 -8.9254898 -29.725071) to (7.7265411 8.9254898 29.725071) with tilt (-0.03958804 0.042054128 -0.22534757) triclinic box = (-7.7265411 -8.9277295 -29.725071) to (7.7265411 8.9277295 29.725071) with tilt (-0.03958804 0.042054128 -0.22534757) triclinic box = (-7.7265411 -8.9277295 -29.732531) to (7.7265411 8.9277295 29.732531) with tilt (-0.03958804 0.042054128 -0.22534757) triclinic box = (-7.7265411 -8.9277295 -29.732531) to (7.7265411 8.9277295 29.732531) with tilt (-0.039597974 0.042054128 -0.22534757) triclinic box = (-7.7265411 -8.9277295 -29.732531) to (7.7265411 8.9277295 29.732531) with tilt (-0.039597974 0.042064681 -0.22534757) triclinic box = (-7.7265411 -8.9277295 -29.732531) to (7.7265411 8.9277295 29.732531) with tilt (-0.039597974 0.042064681 -0.22540412) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059202 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032057653 estimated relative force accuracy = 9.6540668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.21703474 -7.0801052 26712.862 27242.1 23998.771 533.44086 -728.62482 340.74449 -163.27111 26363.545 26885.863 23684.946 526.46519 -719.09679 336.28867 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808086 ave 808086 max 808086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808086 Ave neighs/atom = 534.44841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7284796 -8.9277295 -29.732531) to (7.7284796 8.9277295 29.732531) with tilt (-0.039597974 0.042064681 -0.22540412) triclinic box = (-7.7284796 -8.9299693 -29.732531) to (7.7284796 8.9299693 29.732531) with tilt (-0.039597974 0.042064681 -0.22540412) triclinic box = (-7.7284796 -8.9299693 -29.73999) to (7.7284796 8.9299693 29.73999) with tilt (-0.039597974 0.042064681 -0.22540412) triclinic box = (-7.7284796 -8.9299693 -29.73999) to (7.7284796 8.9299693 29.73999) with tilt (-0.039607909 0.042064681 -0.22540412) triclinic box = (-7.7284796 -8.9299693 -29.73999) to (7.7284796 8.9299693 29.73999) with tilt (-0.039607909 0.042075235 -0.22540412) triclinic box = (-7.7284796 -8.9299693 -29.73999) to (7.7284796 8.9299693 29.73999) with tilt (-0.039607909 0.042075235 -0.22546067) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057886 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032080559 estimated relative force accuracy = 9.6609651e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.20154364 -7.080232 24788.098 25275.072 22220.866 498.9352 -700.03742 405.35267 -163.27403 24463.951 24944.557 21930.289 492.41076 -690.88322 400.05199 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807330 ave 807330 max 807330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807330 Ave neighs/atom = 533.94841 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.730418 -8.9299693 -29.73999) to (7.730418 8.9299693 29.73999) with tilt (-0.039607909 0.042075235 -0.22546067) triclinic box = (-7.730418 -8.9322091 -29.73999) to (7.730418 8.9322091 29.73999) with tilt (-0.039607909 0.042075235 -0.22546067) triclinic box = (-7.730418 -8.9322091 -29.747449) to (7.730418 8.9322091 29.747449) with tilt (-0.039607909 0.042075235 -0.22546067) triclinic box = (-7.730418 -8.9322091 -29.747449) to (7.730418 8.9322091 29.747449) with tilt (-0.039617843 0.042075235 -0.22546067) triclinic box = (-7.730418 -8.9322091 -29.747449) to (7.730418 8.9322091 29.747449) with tilt (-0.039617843 0.042085788 -0.22546067) triclinic box = (-7.730418 -8.9322091 -29.747449) to (7.730418 8.9322091 29.747449) with tilt (-0.039617843 0.042085788 -0.22551722) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056571 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032103478 estimated relative force accuracy = 9.6678671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.18605031 -7.0803495 22865.39 23310.43 20444.993 464.43436 -671.41783 469.78801 -163.27674 22566.385 23005.606 20177.639 458.36107 -662.63788 463.64472 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806676 ave 806676 max 806676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806676 Ave neighs/atom = 533.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7323564 -8.9322091 -29.747449) to (7.7323564 8.9322091 29.747449) with tilt (-0.039617843 0.042085788 -0.22551722) triclinic box = (-7.7323564 -8.9344489 -29.747449) to (7.7323564 8.9344489 29.747449) with tilt (-0.039617843 0.042085788 -0.22551722) triclinic box = (-7.7323564 -8.9344489 -29.754908) to (7.7323564 8.9344489 29.754908) with tilt (-0.039617843 0.042085788 -0.22551722) triclinic box = (-7.7323564 -8.9344489 -29.754908) to (7.7323564 8.9344489 29.754908) with tilt (-0.039627777 0.042085788 -0.22551722) triclinic box = (-7.7323564 -8.9344489 -29.754908) to (7.7323564 8.9344489 29.754908) with tilt (-0.039627777 0.042096341 -0.22551722) triclinic box = (-7.7323564 -8.9344489 -29.754908) to (7.7323564 8.9344489 29.754908) with tilt (-0.039627777 0.042096341 -0.22557377) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055255 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003212641 estimated relative force accuracy = 9.6747728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.170556 -7.0804572 20944.966 21347.721 18671.091 430.04194 -642.92479 534.15943 -163.27922 20671.074 21068.562 18426.934 424.4184 -634.51744 527.17437 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806022 ave 806022 max 806022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806022 Ave neighs/atom = 533.08333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7342948 -8.9344489 -29.754908) to (7.7342948 8.9344489 29.754908) with tilt (-0.039627777 0.042096341 -0.22557377) triclinic box = (-7.7342948 -8.9366886 -29.754908) to (7.7342948 8.9366886 29.754908) with tilt (-0.039627777 0.042096341 -0.22557377) triclinic box = (-7.7342948 -8.9366886 -29.762367) to (7.7342948 8.9366886 29.762367) with tilt (-0.039627777 0.042096341 -0.22557377) triclinic box = (-7.7342948 -8.9366886 -29.762367) to (7.7342948 8.9366886 29.762367) with tilt (-0.039637711 0.042096341 -0.22557377) triclinic box = (-7.7342948 -8.9366886 -29.762367) to (7.7342948 8.9366886 29.762367) with tilt (-0.039637711 0.042106894 -0.22557377) triclinic box = (-7.7342948 -8.9366886 -29.762367) to (7.7342948 8.9366886 29.762367) with tilt (-0.039637711 0.042106894 -0.22563032) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2905394 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032149354 estimated relative force accuracy = 9.6816824e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.15505999 -7.0805554 19026.671 19387.124 16899.14 395.60678 -614.33832 598.47489 -163.28149 18777.864 19133.604 16678.154 390.43353 -606.30478 590.6488 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805488 ave 805488 max 805488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805488 Ave neighs/atom = 532.73016 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7362332 -8.9366886 -29.762367) to (7.7362332 8.9366886 29.762367) with tilt (-0.039637711 0.042106894 -0.22563032) triclinic box = (-7.7362332 -8.9389284 -29.762367) to (7.7362332 8.9389284 29.762367) with tilt (-0.039637711 0.042106894 -0.22563032) triclinic box = (-7.7362332 -8.9389284 -29.769827) to (7.7362332 8.9389284 29.769827) with tilt (-0.039637711 0.042106894 -0.22563032) triclinic box = (-7.7362332 -8.9389284 -29.769827) to (7.7362332 8.9389284 29.769827) with tilt (-0.039647646 0.042106894 -0.22563032) triclinic box = (-7.7362332 -8.9389284 -29.769827) to (7.7362332 8.9389284 29.769827) with tilt (-0.039647646 0.042117447 -0.22563032) triclinic box = (-7.7362332 -8.9389284 -29.769827) to (7.7362332 8.9389284 29.769827) with tilt (-0.039647646 0.042117447 -0.22568687) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052625 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003217231 estimated relative force accuracy = 9.6885957e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.13955908 -7.0806435 17110.423 17428.94 15129.288 361.06893 -585.77183 662.67452 -163.28352 16886.674 17201.027 14931.446 356.34732 -578.11185 654.00891 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805014 ave 805014 max 805014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805014 Ave neighs/atom = 532.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7381717 -8.9389284 -29.769827) to (7.7381717 8.9389284 29.769827) with tilt (-0.039647646 0.042117447 -0.22568687) triclinic box = (-7.7381717 -8.9411682 -29.769827) to (7.7381717 8.9411682 29.769827) with tilt (-0.039647646 0.042117447 -0.22568687) triclinic box = (-7.7381717 -8.9411682 -29.777286) to (7.7381717 8.9411682 29.777286) with tilt (-0.039647646 0.042117447 -0.22568687) triclinic box = (-7.7381717 -8.9411682 -29.777286) to (7.7381717 8.9411682 29.777286) with tilt (-0.03965758 0.042117447 -0.22568687) triclinic box = (-7.7381717 -8.9411682 -29.777286) to (7.7381717 8.9411682 29.777286) with tilt (-0.03965758 0.042128 -0.22568687) triclinic box = (-7.7381717 -8.9411682 -29.777286) to (7.7381717 8.9411682 29.777286) with tilt (-0.03965758 0.042128 -0.22574341) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051311 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003219528 estimated relative force accuracy = 9.6955129e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.12406065 -7.0807225 15196.226 15472.745 13361.365 326.53334 -557.30591 726.88091 -163.28534 14997.509 15270.412 13186.642 322.26335 -550.01817 717.37569 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804498 ave 804498 max 804498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804498 Ave neighs/atom = 532.0754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7401101 -8.9411682 -29.777286) to (7.7401101 8.9411682 29.777286) with tilt (-0.03965758 0.042128 -0.22574341) triclinic box = (-7.7401101 -8.9434079 -29.777286) to (7.7401101 8.9434079 29.777286) with tilt (-0.03965758 0.042128 -0.22574341) triclinic box = (-7.7401101 -8.9434079 -29.784745) to (7.7401101 8.9434079 29.784745) with tilt (-0.03965758 0.042128 -0.22574341) triclinic box = (-7.7401101 -8.9434079 -29.784745) to (7.7401101 8.9434079 29.784745) with tilt (-0.039667514 0.042128 -0.22574341) triclinic box = (-7.7401101 -8.9434079 -29.784745) to (7.7401101 8.9434079 29.784745) with tilt (-0.039667514 0.042138553 -0.22574341) triclinic box = (-7.7401101 -8.9434079 -29.784745) to (7.7401101 8.9434079 29.784745) with tilt (-0.039667514 0.042138553 -0.22579996) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049996 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032218261 estimated relative force accuracy = 9.7024338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.10855975 -7.0807922 13283.817 13518.504 11595.311 292.22225 -528.78016 791.00186 -163.28695 13110.108 13341.726 11443.682 288.40093 -521.86544 780.65814 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803688 ave 803688 max 803688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803688 Ave neighs/atom = 531.53968 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7420485 -8.9434079 -29.784745) to (7.7420485 8.9434079 29.784745) with tilt (-0.039667514 0.042138553 -0.22579996) triclinic box = (-7.7420485 -8.9456477 -29.784745) to (7.7420485 8.9456477 29.784745) with tilt (-0.039667514 0.042138553 -0.22579996) triclinic box = (-7.7420485 -8.9456477 -29.792204) to (7.7420485 8.9456477 29.792204) with tilt (-0.039667514 0.042138553 -0.22579996) triclinic box = (-7.7420485 -8.9456477 -29.792204) to (7.7420485 8.9456477 29.792204) with tilt (-0.039677448 0.042138553 -0.22579996) triclinic box = (-7.7420485 -8.9456477 -29.792204) to (7.7420485 8.9456477 29.792204) with tilt (-0.039677448 0.042149106 -0.22579996) triclinic box = (-7.7420485 -8.9456477 -29.792204) to (7.7420485 8.9456477 29.792204) with tilt (-0.039677448 0.042149106 -0.22585651) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048682 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032241256 estimated relative force accuracy = 9.7093584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.093057189 -7.0808522 11373.615 11566.262 9831.4003 257.95476 -500.22188 855.09317 -163.28833 11224.885 11415.013 9702.8377 254.58155 -493.68061 843.91134 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 337.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802968 ave 802968 max 802968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802968 Ave neighs/atom = 531.06349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439869 -8.9456477 -29.792204) to (7.7439869 8.9456477 29.792204) with tilt (-0.039677448 0.042149106 -0.22585651) triclinic box = (-7.7439869 -8.9478875 -29.792204) to (7.7439869 8.9478875 29.792204) with tilt (-0.039677448 0.042149106 -0.22585651) triclinic box = (-7.7439869 -8.9478875 -29.799664) to (7.7439869 8.9478875 29.799664) with tilt (-0.039677448 0.042149106 -0.22585651) triclinic box = (-7.7439869 -8.9478875 -29.799664) to (7.7439869 8.9478875 29.799664) with tilt (-0.039687383 0.042149106 -0.22585651) triclinic box = (-7.7439869 -8.9478875 -29.799664) to (7.7439869 8.9478875 29.799664) with tilt (-0.039687383 0.042159659 -0.22585651) triclinic box = (-7.7439869 -8.9478875 -29.799664) to (7.7439869 8.9478875 29.799664) with tilt (-0.039687383 0.042159659 -0.22591306) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047368 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032264263 estimated relative force accuracy = 9.7162869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.077552034 -7.0809028 9465.6324 9616.3957 8069.3215 223.7192 -471.69253 919.18614 -163.2895 9341.8529 9490.6447 7963.8012 220.79368 -465.52433 907.16619 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802422 ave 802422 max 802422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802422 Ave neighs/atom = 530.70238 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7459253 -8.9478875 -29.799664) to (7.7459253 8.9478875 29.799664) with tilt (-0.039687383 0.042159659 -0.22591306) triclinic box = (-7.7459253 -8.9501273 -29.799664) to (7.7459253 8.9501273 29.799664) with tilt (-0.039687383 0.042159659 -0.22591306) triclinic box = (-7.7459253 -8.9501273 -29.807123) to (7.7459253 8.9501273 29.807123) with tilt (-0.039687383 0.042159659 -0.22591306) triclinic box = (-7.7459253 -8.9501273 -29.807123) to (7.7459253 8.9501273 29.807123) with tilt (-0.039697317 0.042159659 -0.22591306) triclinic box = (-7.7459253 -8.9501273 -29.807123) to (7.7459253 8.9501273 29.807123) with tilt (-0.039697317 0.042170213 -0.22591306) triclinic box = (-7.7459253 -8.9501273 -29.807123) to (7.7459253 8.9501273 29.807123) with tilt (-0.039697317 0.042170213 -0.22596961) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046054 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032287282 estimated relative force accuracy = 9.7232192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.062045858 -7.0809433 7559.9488 7668.5051 6309.3682 189.43845 -443.3573 983.13582 -163.29043 7461.0893 7568.2261 6226.8623 186.96122 -437.55964 970.27962 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801804 ave 801804 max 801804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801804 Ave neighs/atom = 530.29365 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478638 -8.9501273 -29.807123) to (7.7478638 8.9501273 29.807123) with tilt (-0.039697317 0.042170213 -0.22596961) triclinic box = (-7.7478638 -8.952367 -29.807123) to (7.7478638 8.952367 29.807123) with tilt (-0.039697317 0.042170213 -0.22596961) triclinic box = (-7.7478638 -8.952367 -29.814582) to (7.7478638 8.952367 29.814582) with tilt (-0.039697317 0.042170213 -0.22596961) triclinic box = (-7.7478638 -8.952367 -29.814582) to (7.7478638 8.952367 29.814582) with tilt (-0.039707251 0.042170213 -0.22596961) triclinic box = (-7.7478638 -8.952367 -29.814582) to (7.7478638 8.952367 29.814582) with tilt (-0.039707251 0.042180766 -0.22596961) triclinic box = (-7.7478638 -8.952367 -29.814582) to (7.7478638 8.952367 29.814582) with tilt (-0.039707251 0.042180766 -0.22602616) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904474 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032310314 estimated relative force accuracy = 9.7301552e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.046540239 -7.0809744 5656.3196 5722.6298 4551.2826 155.27035 -414.97153 1047.0075 -163.29115 5582.3534 5647.7965 4491.7667 153.23992 -409.54506 1033.3161 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801318 ave 801318 max 801318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801318 Ave neighs/atom = 529.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7498022 -8.952367 -29.814582) to (7.7498022 8.952367 29.814582) with tilt (-0.039707251 0.042180766 -0.22602616) triclinic box = (-7.7498022 -8.9546068 -29.814582) to (7.7498022 8.9546068 29.814582) with tilt (-0.039707251 0.042180766 -0.22602616) triclinic box = (-7.7498022 -8.9546068 -29.822041) to (7.7498022 8.9546068 29.822041) with tilt (-0.039707251 0.042180766 -0.22602616) triclinic box = (-7.7498022 -8.9546068 -29.822041) to (7.7498022 8.9546068 29.822041) with tilt (-0.039717186 0.042180766 -0.22602616) triclinic box = (-7.7498022 -8.9546068 -29.822041) to (7.7498022 8.9546068 29.822041) with tilt (-0.039717186 0.042191319 -0.22602616) triclinic box = (-7.7498022 -8.9546068 -29.822041) to (7.7498022 8.9546068 29.822041) with tilt (-0.039717186 0.042191319 -0.22608271) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043426 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032333359 estimated relative force accuracy = 9.737095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.031031056 -7.0809958 3755.1357 3778.9558 2795.0814 120.85512 -386.61888 1110.7205 -163.29164 3706.0308 3729.5394 2758.5309 119.27473 -381.56316 1096.1959 Loop time of 7.82e-07 on 1 procs for 0 steps with 1512 atoms 127.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.82e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800886 ave 800886 max 800886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800886 Ave neighs/atom = 529.68651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7517406 -8.9546068 -29.822041) to (7.7517406 8.9546068 29.822041) with tilt (-0.039717186 0.042191319 -0.22608271) triclinic box = (-7.7517406 -8.9568466 -29.822041) to (7.7517406 8.9568466 29.822041) with tilt (-0.039717186 0.042191319 -0.22608271) triclinic box = (-7.7517406 -8.9568466 -29.829501) to (7.7517406 8.9568466 29.829501) with tilt (-0.039717186 0.042191319 -0.22608271) triclinic box = (-7.7517406 -8.9568466 -29.829501) to (7.7517406 8.9568466 29.829501) with tilt (-0.03972712 0.042191319 -0.22608271) triclinic box = (-7.7517406 -8.9568466 -29.829501) to (7.7517406 8.9568466 29.829501) with tilt (-0.03972712 0.042201872 -0.22608271) triclinic box = (-7.7517406 -8.9568466 -29.829501) to (7.7517406 8.9568466 29.829501) with tilt (-0.03972712 0.042201872 -0.22613926) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042113 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032356416 estimated relative force accuracy = 9.7440386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.01551986 -7.0810083 1855.6642 1837.0412 1040.7021 86.588732 -358.25339 1174.397 -163.29193 1831.3982 1813.0187 1027.0931 85.456434 -353.56861 1159.0397 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800388 ave 800388 max 800388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800388 Ave neighs/atom = 529.35714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.753679 -8.9568466 -29.829501) to (7.753679 8.9568466 29.829501) with tilt (-0.03972712 0.042201872 -0.22613926) triclinic box = (-7.753679 -8.9590863 -29.829501) to (7.753679 8.9590863 29.829501) with tilt (-0.03972712 0.042201872 -0.22613926) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.03972712 0.042201872 -0.22613926) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042201872 -0.22613926) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22613926) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290408 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379486 estimated relative force accuracy = 9.750986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.00042466782 -7.0810109 -41.912646 -102.53572 -711.61906 52.455781 -329.98928 1238.0633 -163.29199 -41.364565 -101.19488 -702.31341 51.769831 -325.67409 1221.8735 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799806 ave 799806 max 799806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799806 Ave neighs/atom = 528.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7556174 -8.9590863 -29.83696) to (7.7556174 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7556174 -8.9613261 -29.83696) to (7.7556174 8.9613261 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7556174 -8.9613261 -29.844419) to (7.7556174 8.9613261 29.844419) with tilt (-0.039737054 0.042212425 -0.22619581) triclinic box = (-7.7556174 -8.9613261 -29.844419) to (7.7556174 8.9613261 29.844419) with tilt (-0.039746988 0.042212425 -0.22619581) triclinic box = (-7.7556174 -8.9613261 -29.844419) to (7.7556174 8.9613261 29.844419) with tilt (-0.039746988 0.042222978 -0.22619581) triclinic box = (-7.7556174 -8.9613261 -29.844419) to (7.7556174 8.9613261 29.844419) with tilt (-0.039746988 0.042222978 -0.22625236) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039487 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032402568 estimated relative force accuracy = 9.7579371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.015524782 -7.0810039 -1937.5205 -2040.0782 -2461.9018 18.399978 -301.77841 1301.5449 -163.29183 -1912.1841 -2013.4006 -2429.7081 18.159366 -297.83213 1284.525 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799260 ave 799260 max 799260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799260 Ave neighs/atom = 528.61111 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7575558 -8.9613261 -29.844419) to (7.7575558 8.9613261 29.844419) with tilt (-0.039746988 0.042222978 -0.22625236) triclinic box = (-7.7575558 -8.9635659 -29.844419) to (7.7575558 8.9635659 29.844419) with tilt (-0.039746988 0.042222978 -0.22625236) triclinic box = (-7.7575558 -8.9635659 -29.851878) to (7.7575558 8.9635659 29.851878) with tilt (-0.039746988 0.042222978 -0.22625236) triclinic box = (-7.7575558 -8.9635659 -29.851878) to (7.7575558 8.9635659 29.851878) with tilt (-0.039756923 0.042222978 -0.22625236) triclinic box = (-7.7575558 -8.9635659 -29.851878) to (7.7575558 8.9635659 29.851878) with tilt (-0.039756923 0.042233531 -0.22625236) triclinic box = (-7.7575558 -8.9635659 -29.851878) to (7.7575558 8.9635659 29.851878) with tilt (-0.039756923 0.042233531 -0.2263089) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038175 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032425663 estimated relative force accuracy = 9.7648921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.031041246 -7.0809874 -3831.0749 -3975.4355 -4210.2093 -15.579604 -273.41644 1365.11 -163.29145 -3780.977 -3923.4498 -4155.1536 -15.375873 -269.84104 1347.2588 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798678 ave 798678 max 798678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798678 Ave neighs/atom = 528.22619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7594943 -8.9635659 -29.851878) to (7.7594943 8.9635659 29.851878) with tilt (-0.039756923 0.042233531 -0.2263089) triclinic box = (-7.7594943 -8.9658057 -29.851878) to (7.7594943 8.9658057 29.851878) with tilt (-0.039756923 0.042233531 -0.2263089) triclinic box = (-7.7594943 -8.9658057 -29.859338) to (7.7594943 8.9658057 29.859338) with tilt (-0.039756923 0.042233531 -0.2263089) triclinic box = (-7.7594943 -8.9658057 -29.859338) to (7.7594943 8.9658057 29.859338) with tilt (-0.039766857 0.042233531 -0.2263089) triclinic box = (-7.7594943 -8.9658057 -29.859338) to (7.7594943 8.9658057 29.859338) with tilt (-0.039766857 0.042244084 -0.2263089) triclinic box = (-7.7594943 -8.9658057 -29.859338) to (7.7594943 8.9658057 29.859338) with tilt (-0.039766857 0.042244084 -0.22636545) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036862 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003244877 estimated relative force accuracy = 9.7718508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.046559306 -7.0809616 -5722.6882 -5909.0083 -5956.6912 -49.669116 -245.14152 1428.6103 -163.29085 -5647.8541 -5831.7378 -5878.7971 -49.019606 -241.93587 1409.9287 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798132 ave 798132 max 798132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798132 Ave neighs/atom = 527.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7614327 -8.9658057 -29.859338) to (7.7614327 8.9658057 29.859338) with tilt (-0.039766857 0.042244084 -0.22636545) triclinic box = (-7.7614327 -8.9680454 -29.859338) to (7.7614327 8.9680454 29.859338) with tilt (-0.039766857 0.042244084 -0.22636545) triclinic box = (-7.7614327 -8.9680454 -29.866797) to (7.7614327 8.9680454 29.866797) with tilt (-0.039766857 0.042244084 -0.22636545) triclinic box = (-7.7614327 -8.9680454 -29.866797) to (7.7614327 8.9680454 29.866797) with tilt (-0.039776791 0.042244084 -0.22636545) triclinic box = (-7.7614327 -8.9680454 -29.866797) to (7.7614327 8.9680454 29.866797) with tilt (-0.039776791 0.042254637 -0.22636545) triclinic box = (-7.7614327 -8.9680454 -29.866797) to (7.7614327 8.9680454 29.866797) with tilt (-0.039776791 0.042254637 -0.226422) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903555 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003247189 estimated relative force accuracy = 9.7788133e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.062077945 -7.0809263 -7612.297 -7840.4434 -7701.3256 -83.707845 -216.87941 1491.9701 -163.29004 -7512.753 -7737.9161 -7600.6174 -82.61322 -214.04334 1472.46 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 atoms 327.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.11e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797592 ave 797592 max 797592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797592 Ave neighs/atom = 527.50794 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633711 -8.9680454 -29.866797) to (7.7633711 8.9680454 29.866797) with tilt (-0.039776791 0.042254637 -0.226422) triclinic box = (-7.7633711 -8.9702852 -29.866797) to (7.7633711 8.9702852 29.866797) with tilt (-0.039776791 0.042254637 -0.226422) triclinic box = (-7.7633711 -8.9702852 -29.874256) to (7.7633711 8.9702852 29.874256) with tilt (-0.039776791 0.042254637 -0.226422) triclinic box = (-7.7633711 -8.9702852 -29.874256) to (7.7633711 8.9702852 29.874256) with tilt (-0.039786725 0.042254637 -0.226422) triclinic box = (-7.7633711 -8.9702852 -29.874256) to (7.7633711 8.9702852 29.874256) with tilt (-0.039786725 0.042265191 -0.226422) triclinic box = (-7.7633711 -8.9702852 -29.874256) to (7.7633711 8.9702852 29.874256) with tilt (-0.039786725 0.042265191 -0.22647855) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034238 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032495023 estimated relative force accuracy = 9.7857796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.077598388 -7.080881 -9499.5805 -9769.5202 -9443.9534 -117.52581 -188.6054 1555.2731 -163.289 -9375.357 -9641.7668 -9320.4573 -115.98895 -186.13906 1534.9352 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796986 ave 796986 max 796986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796986 Ave neighs/atom = 527.10714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653095 -8.9702852 -29.874256) to (7.7653095 8.9702852 29.874256) with tilt (-0.039786725 0.042265191 -0.22647855) triclinic box = (-7.7653095 -8.972525 -29.874256) to (7.7653095 8.972525 29.874256) with tilt (-0.039786725 0.042265191 -0.22647855) triclinic box = (-7.7653095 -8.972525 -29.881715) to (7.7653095 8.972525 29.881715) with tilt (-0.039786725 0.042265191 -0.22647855) triclinic box = (-7.7653095 -8.972525 -29.881715) to (7.7653095 8.972525 29.881715) with tilt (-0.03979666 0.042265191 -0.22647855) triclinic box = (-7.7653095 -8.972525 -29.881715) to (7.7653095 8.972525 29.881715) with tilt (-0.03979666 0.042275744 -0.22647855) triclinic box = (-7.7653095 -8.972525 -29.881715) to (7.7653095 8.972525 29.881715) with tilt (-0.03979666 0.042275744 -0.2265351) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032926 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032518168 estimated relative force accuracy = 9.7927497e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.093120567 -7.0808264 -11384.937 -11696.732 -11184.578 -151.44064 -160.3241 1618.5055 -163.28774 -11236.059 -11543.777 -11038.321 -149.46029 -158.22759 1597.3407 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.21e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796602 ave 796602 max 796602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796602 Ave neighs/atom = 526.85317 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7672479 -8.972525 -29.881715) to (7.7672479 8.972525 29.881715) with tilt (-0.03979666 0.042275744 -0.2265351) triclinic box = (-7.7672479 -8.9747647 -29.881715) to (7.7672479 8.9747647 29.881715) with tilt (-0.03979666 0.042275744 -0.2265351) triclinic box = (-7.7672479 -8.9747647 -29.889175) to (7.7672479 8.9747647 29.889175) with tilt (-0.03979666 0.042275744 -0.2265351) triclinic box = (-7.7672479 -8.9747647 -29.889175) to (7.7672479 8.9747647 29.889175) with tilt (-0.039806594 0.042275744 -0.2265351) triclinic box = (-7.7672479 -8.9747647 -29.889175) to (7.7672479 8.9747647 29.889175) with tilt (-0.039806594 0.042286297 -0.2265351) triclinic box = (-7.7672479 -8.9747647 -29.889175) to (7.7672479 8.9747647 29.889175) with tilt (-0.039806594 0.042286297 -0.22659165) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29031614 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032541326 estimated relative force accuracy = 9.7997236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.10864441 -7.0807623 -13268.397 -13621.991 -12923.247 -185.43122 -132.13049 1681.7025 -163.28626 -13094.89 -13443.859 -12754.253 -183.00639 -130.40266 1659.7113 Loop time of 6.22e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796098 ave 796098 max 796098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796098 Ave neighs/atom = 526.51984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7691864 -8.9747647 -29.889175) to (7.7691864 8.9747647 29.889175) with tilt (-0.039806594 0.042286297 -0.22659165) triclinic box = (-7.7691864 -8.9770045 -29.889175) to (7.7691864 8.9770045 29.889175) with tilt (-0.039806594 0.042286297 -0.22659165) triclinic box = (-7.7691864 -8.9770045 -29.896634) to (7.7691864 8.9770045 29.896634) with tilt (-0.039806594 0.042286297 -0.22659165) triclinic box = (-7.7691864 -8.9770045 -29.896634) to (7.7691864 8.9770045 29.896634) with tilt (-0.039816528 0.042286297 -0.22659165) triclinic box = (-7.7691864 -8.9770045 -29.896634) to (7.7691864 8.9770045 29.896634) with tilt (-0.039816528 0.04229685 -0.22659165) triclinic box = (-7.7691864 -8.9770045 -29.896634) to (7.7691864 8.9770045 29.896634) with tilt (-0.039816528 0.04229685 -0.2266482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030303 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032564496 estimated relative force accuracy = 9.8067013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.12416892 -7.0806885 -15149.778 -15545.132 -14659.988 -219.38677 -103.95527 1744.7936 -163.28456 -14951.669 -15341.852 -14468.283 -216.51791 -102.59587 1721.9774 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795666 ave 795666 max 795666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795666 Ave neighs/atom = 526.23413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711248 -8.9770045 -29.896634) to (7.7711248 8.9770045 29.896634) with tilt (-0.039816528 0.04229685 -0.2266482) triclinic box = (-7.7711248 -8.9792443 -29.896634) to (7.7711248 8.9792443 29.896634) with tilt (-0.039816528 0.04229685 -0.2266482) triclinic box = (-7.7711248 -8.9792443 -29.904093) to (7.7711248 8.9792443 29.904093) with tilt (-0.039816528 0.04229685 -0.2266482) triclinic box = (-7.7711248 -8.9792443 -29.904093) to (7.7711248 8.9792443 29.904093) with tilt (-0.039826462 0.04229685 -0.2266482) triclinic box = (-7.7711248 -8.9792443 -29.904093) to (7.7711248 8.9792443 29.904093) with tilt (-0.039826462 0.042307403 -0.2266482) triclinic box = (-7.7711248 -8.9792443 -29.904093) to (7.7711248 8.9792443 29.904093) with tilt (-0.039826462 0.042307403 -0.22670475) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028992 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032587679 estimated relative force accuracy = 9.8136827e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.1396968 -7.0806053 -17029.125 -17466.148 -16394.896 -253.30616 -75.824049 1807.8329 -163.28264 -16806.44 -17237.748 -16180.504 -249.99374 -74.832518 1784.1924 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795108 ave 795108 max 795108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795108 Ave neighs/atom = 525.86508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7730632 -8.9792443 -29.904093) to (7.7730632 8.9792443 29.904093) with tilt (-0.039826462 0.042307403 -0.22670475) triclinic box = (-7.7730632 -8.9814841 -29.904093) to (7.7730632 8.9814841 29.904093) with tilt (-0.039826462 0.042307403 -0.22670475) triclinic box = (-7.7730632 -8.9814841 -29.911552) to (7.7730632 8.9814841 29.911552) with tilt (-0.039826462 0.042307403 -0.22670475) triclinic box = (-7.7730632 -8.9814841 -29.911552) to (7.7730632 8.9814841 29.911552) with tilt (-0.039836397 0.042307403 -0.22670475) triclinic box = (-7.7730632 -8.9814841 -29.911552) to (7.7730632 8.9814841 29.911552) with tilt (-0.039836397 0.042317956 -0.22670475) triclinic box = (-7.7730632 -8.9814841 -29.911552) to (7.7730632 8.9814841 29.911552) with tilt (-0.039836397 0.042317956 -0.2267613) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027681 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032610874 estimated relative force accuracy = 9.8206679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.155226 -7.0805124 -18906.402 -19385.149 -18127.884 -287.19846 -47.655767 1870.8527 -163.2805 -18659.168 -19131.654 -17890.83 -283.44284 -47.032586 1846.388 Loop time of 7.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794574 ave 794574 max 794574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794574 Ave neighs/atom = 525.5119 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7750016 -8.9814841 -29.911552) to (7.7750016 8.9814841 29.911552) with tilt (-0.039836397 0.042317956 -0.2267613) triclinic box = (-7.7750016 -8.9837238 -29.911552) to (7.7750016 8.9837238 29.911552) with tilt (-0.039836397 0.042317956 -0.2267613) triclinic box = (-7.7750016 -8.9837238 -29.919012) to (7.7750016 8.9837238 29.919012) with tilt (-0.039836397 0.042317956 -0.2267613) triclinic box = (-7.7750016 -8.9837238 -29.919012) to (7.7750016 8.9837238 29.919012) with tilt (-0.039846331 0.042317956 -0.2267613) triclinic box = (-7.7750016 -8.9837238 -29.919012) to (7.7750016 8.9837238 29.919012) with tilt (-0.039846331 0.042328509 -0.2267613) triclinic box = (-7.7750016 -8.9837238 -29.919012) to (7.7750016 8.9837238 29.919012) with tilt (-0.039846331 0.042328509 -0.22681784) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902637 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032634082 estimated relative force accuracy = 9.827657e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.17075459 -7.0804103 -20781.651 -21302.312 -19858.975 -321.04924 -19.486289 1933.7405 -163.27814 -20509.895 -21023.747 -19599.285 -316.85097 -19.231472 1908.4535 Loop time of 6.61e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793932 ave 793932 max 793932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793932 Ave neighs/atom = 525.0873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77694 -8.9837238 -29.919012) to (7.77694 8.9837238 29.919012) with tilt (-0.039846331 0.042328509 -0.22681784) triclinic box = (-7.77694 -8.9859636 -29.919012) to (7.77694 8.9859636 29.919012) with tilt (-0.039846331 0.042328509 -0.22681784) triclinic box = (-7.77694 -8.9859636 -29.926471) to (7.77694 8.9859636 29.926471) with tilt (-0.039846331 0.042328509 -0.22681784) triclinic box = (-7.77694 -8.9859636 -29.926471) to (7.77694 8.9859636 29.926471) with tilt (-0.039856265 0.042328509 -0.22681784) triclinic box = (-7.77694 -8.9859636 -29.926471) to (7.77694 8.9859636 29.926471) with tilt (-0.039856265 0.042339062 -0.22681784) triclinic box = (-7.77694 -8.9859636 -29.926471) to (7.77694 8.9859636 29.926471) with tilt (-0.039856265 0.042339062 -0.22687439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025059 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032657303 estimated relative force accuracy = 9.8346498e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.18628614 -7.0802986 -22655.017 -23217.526 -21588.294 -355.01289 8.5767268 1996.4925 -163.27557 -22358.763 -22913.917 -21305.99 -350.37048 8.4645712 1970.3849 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793440 ave 793440 max 793440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793440 Ave neighs/atom = 524.7619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7788785 -8.9859636 -29.926471) to (7.7788785 8.9859636 29.926471) with tilt (-0.039856265 0.042339062 -0.22687439) triclinic box = (-7.7788785 -8.9882034 -29.926471) to (7.7788785 8.9882034 29.926471) with tilt (-0.039856265 0.042339062 -0.22687439) triclinic box = (-7.7788785 -8.9882034 -29.93393) to (7.7788785 8.9882034 29.93393) with tilt (-0.039856265 0.042339062 -0.22687439) triclinic box = (-7.7788785 -8.9882034 -29.93393) to (7.7788785 8.9882034 29.93393) with tilt (-0.039866199 0.042339062 -0.22687439) triclinic box = (-7.7788785 -8.9882034 -29.93393) to (7.7788785 8.9882034 29.93393) with tilt (-0.039866199 0.042349615 -0.22687439) triclinic box = (-7.7788785 -8.9882034 -29.93393) to (7.7788785 8.9882034 29.93393) with tilt (-0.039866199 0.042349615 -0.22693094) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023749 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032680536 estimated relative force accuracy = 9.8416464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.20181987 -7.0801776 -24526.328 -25130.717 -23315.622 -388.97038 36.561245 2059.2208 -163.27277 -24205.604 -24802.089 -23010.73 -383.88392 36.083144 2032.2929 Loop time of 6.62e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792696 ave 792696 max 792696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792696 Ave neighs/atom = 524.26984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808169 -8.9882034 -29.93393) to (7.7808169 8.9882034 29.93393) with tilt (-0.039866199 0.042349615 -0.22693094) triclinic box = (-7.7808169 -8.9904431 -29.93393) to (7.7808169 8.9904431 29.93393) with tilt (-0.039866199 0.042349615 -0.22693094) triclinic box = (-7.7808169 -8.9904431 -29.941389) to (7.7808169 8.9904431 29.941389) with tilt (-0.039866199 0.042349615 -0.22693094) triclinic box = (-7.7808169 -8.9904431 -29.941389) to (7.7808169 8.9904431 29.941389) with tilt (-0.039876134 0.042349615 -0.22693094) triclinic box = (-7.7808169 -8.9904431 -29.941389) to (7.7808169 8.9904431 29.941389) with tilt (-0.039876134 0.042360168 -0.22693094) triclinic box = (-7.7808169 -8.9904431 -29.941389) to (7.7808169 8.9904431 29.941389) with tilt (-0.039876134 0.042360168 -0.22698749) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022439 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032703782 estimated relative force accuracy = 9.8486468e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.2173547 -7.0800465 -26395.658 -27041.678 -25040.923 -422.89018 64.515643 2121.876 -163.26975 -26050.489 -26688.061 -24713.47 -417.36016 63.671989 2094.1288 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792096 ave 792096 max 792096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792096 Ave neighs/atom = 523.87302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7827553 -8.9904431 -29.941389) to (7.7827553 8.9904431 29.941389) with tilt (-0.039876134 0.042360168 -0.22698749) triclinic box = (-7.7827553 -8.9926829 -29.941389) to (7.7827553 8.9926829 29.941389) with tilt (-0.039876134 0.042360168 -0.22698749) triclinic box = (-7.7827553 -8.9926829 -29.948848) to (7.7827553 8.9926829 29.948848) with tilt (-0.039876134 0.042360168 -0.22698749) triclinic box = (-7.7827553 -8.9926829 -29.948848) to (7.7827553 8.9926829 29.948848) with tilt (-0.039886068 0.042360168 -0.22698749) triclinic box = (-7.7827553 -8.9926829 -29.948848) to (7.7827553 8.9926829 29.948848) with tilt (-0.039886068 0.042370722 -0.22698749) triclinic box = (-7.7827553 -8.9926829 -29.948848) to (7.7827553 8.9926829 29.948848) with tilt (-0.039886068 0.042370722 -0.22704404) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29021129 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003272704 estimated relative force accuracy = 9.8556509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.23289088 -7.079906 -28262.917 -28950.577 -26764.208 -456.76468 92.435851 2184.4627 -163.26651 -27893.33 -28571.998 -26414.22 -450.79169 91.227092 2155.897 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791628 ave 791628 max 791628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791628 Ave neighs/atom = 523.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7846937 -8.9926829 -29.948848) to (7.7846937 8.9926829 29.948848) with tilt (-0.039886068 0.042370722 -0.22704404) triclinic box = (-7.7846937 -8.9949227 -29.948848) to (7.7846937 8.9949227 29.948848) with tilt (-0.039886068 0.042370722 -0.22704404) triclinic box = (-7.7846937 -8.9949227 -29.956308) to (7.7846937 8.9949227 29.956308) with tilt (-0.039886068 0.042370722 -0.22704404) triclinic box = (-7.7846937 -8.9949227 -29.956308) to (7.7846937 8.9949227 29.956308) with tilt (-0.039896002 0.042370722 -0.22704404) triclinic box = (-7.7846937 -8.9949227 -29.956308) to (7.7846937 8.9949227 29.956308) with tilt (-0.039896002 0.042381275 -0.22704404) triclinic box = (-7.7846937 -8.9949227 -29.956308) to (7.7846937 8.9949227 29.956308) with tilt (-0.039896002 0.042381275 -0.22710059) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019819 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032750311 estimated relative force accuracy = 9.8626589e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.24842946 -7.0797558 -30128.083 -30857.473 -28485.686 -490.56441 120.45769 2246.9412 -163.26305 -29734.106 -30453.958 -28113.186 -484.14943 118.88249 2217.5585 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790938 ave 790938 max 790938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790938 Ave neighs/atom = 523.10714 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7866321 -8.9949227 -29.956308) to (7.7866321 8.9949227 29.956308) with tilt (-0.039896002 0.042381275 -0.22710059) triclinic box = (-7.7866321 -8.9971625 -29.956308) to (7.7866321 8.9971625 29.956308) with tilt (-0.039896002 0.042381275 -0.22710059) triclinic box = (-7.7866321 -8.9971625 -29.963767) to (7.7866321 8.9971625 29.963767) with tilt (-0.039896002 0.042381275 -0.22710059) triclinic box = (-7.7866321 -8.9971625 -29.963767) to (7.7866321 8.9971625 29.963767) with tilt (-0.039905937 0.042381275 -0.22710059) triclinic box = (-7.7866321 -8.9971625 -29.963767) to (7.7866321 8.9971625 29.963767) with tilt (-0.039905937 0.042391828 -0.22710059) triclinic box = (-7.7866321 -8.9971625 -29.963767) to (7.7866321 8.9971625 29.963767) with tilt (-0.039905937 0.042391828 -0.22715714) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901851 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032773594 estimated relative force accuracy = 9.8696706e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.2639692 -7.0795959 -31991.267 -32762.329 -30205.435 -524.33469 148.37921 2309.3543 -163.25936 -31572.926 -32333.905 -29810.447 -517.47811 146.43889 2279.1554 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790206 ave 790206 max 790206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790206 Ave neighs/atom = 522.62302 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7885706 -8.9971625 -29.963767) to (7.7885706 8.9971625 29.963767) with tilt (-0.039905937 0.042391828 -0.22715714) triclinic box = (-7.7885706 -8.9994022 -29.963767) to (7.7885706 8.9994022 29.963767) with tilt (-0.039905937 0.042391828 -0.22715714) triclinic box = (-7.7885706 -8.9994022 -29.971226) to (7.7885706 8.9994022 29.971226) with tilt (-0.039905937 0.042391828 -0.22715714) triclinic box = (-7.7885706 -8.9994022 -29.971226) to (7.7885706 8.9994022 29.971226) with tilt (-0.039915871 0.042391828 -0.22715714) triclinic box = (-7.7885706 -8.9994022 -29.971226) to (7.7885706 8.9994022 29.971226) with tilt (-0.039915871 0.042402381 -0.22715714) triclinic box = (-7.7885706 -8.9994022 -29.971226) to (7.7885706 8.9994022 29.971226) with tilt (-0.039915871 0.042402381 -0.22721369) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290172 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032796891 estimated relative force accuracy = 9.8766862e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.27950944 -7.0794266 -33852.52 -34665.362 -31923.045 -558.09403 176.27634 2371.7389 -163.25546 -33409.84 -34212.052 -31505.596 -550.79598 173.97122 2340.7243 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14646 ave 14646 max 14646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789534 ave 789534 max 789534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789534 Ave neighs/atom = 522.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.790509 -8.9994022 -29.971226) to (7.790509 8.9994022 29.971226) with tilt (-0.039915871 0.042402381 -0.22721369) triclinic box = (-7.790509 -9.001642 -29.971226) to (7.790509 9.001642 29.971226) with tilt (-0.039915871 0.042402381 -0.22721369) triclinic box = (-7.790509 -9.001642 -29.978685) to (7.790509 9.001642 29.978685) with tilt (-0.039915871 0.042402381 -0.22721369) triclinic box = (-7.790509 -9.001642 -29.978685) to (7.790509 9.001642 29.978685) with tilt (-0.039925805 0.042402381 -0.22721369) triclinic box = (-7.790509 -9.001642 -29.978685) to (7.790509 9.001642 29.978685) with tilt (-0.039925805 0.042412934 -0.22721369) triclinic box = (-7.790509 -9.001642 -29.978685) to (7.790509 9.001642 29.978685) with tilt (-0.039925805 0.042412934 -0.22727024) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015891 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032820199 estimated relative force accuracy = 9.8837055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.29505243 -7.0792481 -35711.838 -36566.384 -33638.912 -591.88399 204.10943 2434.0419 -163.25134 -35244.843 -36088.215 -33199.025 -584.14408 201.44034 2402.2126 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788778 ave 788778 max 788778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788778 Ave neighs/atom = 521.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7924474 -9.001642 -29.978685) to (7.7924474 9.001642 29.978685) with tilt (-0.039925805 0.042412934 -0.22727024) triclinic box = (-7.7924474 -9.0038818 -29.978685) to (7.7924474 9.0038818 29.978685) with tilt (-0.039925805 0.042412934 -0.22727024) triclinic box = (-7.7924474 -9.0038818 -29.986145) to (7.7924474 9.0038818 29.986145) with tilt (-0.039925805 0.042412934 -0.22727024) triclinic box = (-7.7924474 -9.0038818 -29.986145) to (7.7924474 9.0038818 29.986145) with tilt (-0.039935739 0.042412934 -0.22727024) triclinic box = (-7.7924474 -9.0038818 -29.986145) to (7.7924474 9.0038818 29.986145) with tilt (-0.039935739 0.042423487 -0.22727024) triclinic box = (-7.7924474 -9.0038818 -29.986145) to (7.7924474 9.0038818 29.986145) with tilt (-0.039935739 0.042423487 -0.22732679) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014582 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003284352 estimated relative force accuracy = 9.8907286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22859 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0.31059685 -7.0790594 -37569.018 -38465.222 -35352.811 -625.66294 232.05375 2496.2624 -163.24699 -37077.738 -37962.222 -34890.512 -617.48131 229.01925 2463.6194 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14587 ave 14587 max 14587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788028 ave 788028 max 788028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788028 Ave neighs/atom = 521.18254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 281.62428545282307368 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.753679 -9.0038818 -29.986145) to (7.753679 9.0038818 29.986145) with tilt (-0.039935739 0.042423487 -0.22732679) triclinic box = (-7.753679 -8.9590863 -29.986145) to (7.753679 8.9590863 29.986145) with tilt (-0.039935739 0.042423487 -0.22732679) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039935739 0.042423487 -0.22732679) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042423487 -0.22732679) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22732679) triclinic box = (-7.753679 -8.9590863 -29.83696) to (7.753679 8.9590863 29.83696) with tilt (-0.039737054 0.042212425 -0.22619581) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290408 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032379486 estimated relative force accuracy = 9.750986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22859 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22859 0 -7.0810109 -41.912646 -102.53572 -711.61906 52.455781 -329.98928 1238.0633 -163.29199 -41.364565 -101.19488 -702.31341 51.769831 -325.67409 1221.8735 22870 0 -7.081013 52.279912 59.279914 46.800411 -3.3760886 -188.28126 474.23483 -163.29204 51.596262 58.504726 46.188415 -3.3319404 -185.81916 468.03339 Loop time of 1.07715 on 1 procs for 11 steps with 1512 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 = -163.291990771594 -163.29204117728 -163.29204117728 Force two-norm initial, final = 194.83035 42.030842 Force max component initial, final = 169.83468 33.980685 Final line search alpha, max atom move = 5.7477506e-09 1.953125e-07 Iterations, force evaluations = 11 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54925 | 0.54925 | 0.54925 | 0.0 | 50.99 Bond | 0.036197 | 0.036197 | 0.036197 | 0.0 | 3.36 Kspace | 0.18211 | 0.18211 | 0.18211 | 0.0 | 16.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016166 | 0.0016166 | 0.0016166 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00022106 | 0.00022106 | 0.00022106 | 0.0 | 0.02 Other | | 0.3078 | | | 28.57 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799806 ave 799806 max 799806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799806 Ave neighs/atom = 528.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040496 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238987 estimated relative force accuracy = 9.7541131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 22870 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22870 0.0099397075 -7.081013 52.26912 58.481316 46.795255 -3.4484327 -188.28921 474.18429 -163.29204 51.585611 57.716571 46.183326 -3.4033385 -185.827 467.98351 22987 0.00042435726 -7.0810141 -9.8136616 -51.75892 -592.52375 33.795466 -292.57724 1171.2025 -163.29207 -9.685331 -51.082082 -584.77547 33.353532 -288.75128 1155.887 Loop time of 2.60021 on 1 procs for 117 steps with 1512 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 = -163.292041168892 -163.292066387961 -163.292066501542 Force two-norm initial, final = 6.3147016 0.23045138 Force max component initial, final = 0.2292151 0.009785911 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 117 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8695 | 1.8695 | 1.8695 | 0.0 | 71.90 Bond | 0.10973 | 0.10973 | 0.10973 | 0.0 | 4.22 Kspace | 0.61179 | 0.61179 | 0.61179 | 0.0 | 23.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055017 | 0.0055017 | 0.0055017 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003655 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799872 ave 799872 max 799872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799872 Ave neighs/atom = 529.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 26 =========================== Changing box ... triclinic box = (-7.7149189 -8.959084 -29.832866) to (7.7149189 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7149189 -8.9142886 -29.832866) to (7.7149189 8.9142886 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7149189 -8.9142886 -29.683702) to (7.7149189 8.9142886 29.683702) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7149189 -8.9142886 -29.683702) to (7.7149189 8.9142886 29.683702) with tilt (-0.039514409 0.038690522 -0.21086927) triclinic box = (-7.7149189 -8.9142886 -29.683702) to (7.7149189 8.9142886 29.683702) with tilt (-0.039514409 0.038497069 -0.21086927) triclinic box = (-7.7149189 -8.9142886 -29.683702) to (7.7149189 8.9142886 29.683702) with tilt (-0.039514409 0.038497069 -0.20981492) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066799 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031930686 estimated relative force accuracy = 9.6158314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.3099564 -7.0791362 38345.405 39148.101 34834.823 720.92894 -862.39032 -117.25624 -163.24876 37843.972 38636.171 34379.297 711.50155 -851.11308 -115.72291 Loop time of 7.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14792 ave 14792 max 14792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811566 ave 811566 max 811566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811566 Ave neighs/atom = 536.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7168573 -8.9142886 -29.683702) to (7.7168573 8.9142886 29.683702) with tilt (-0.039514409 0.038497069 -0.20981492) triclinic box = (-7.7168573 -8.9165284 -29.683702) to (7.7168573 8.9165284 29.683702) with tilt (-0.039514409 0.038497069 -0.20981492) triclinic box = (-7.7168573 -8.9165284 -29.69116) to (7.7168573 8.9165284 29.69116) with tilt (-0.039514409 0.038497069 -0.20981492) triclinic box = (-7.7168573 -8.9165284 -29.69116) to (7.7168573 8.9165284 29.69116) with tilt (-0.039524337 0.038497069 -0.20981492) triclinic box = (-7.7168573 -8.9165284 -29.69116) to (7.7168573 8.9165284 29.69116) with tilt (-0.039524337 0.038506742 -0.20981492) triclinic box = (-7.7168573 -8.9165284 -29.69116) to (7.7168573 8.9165284 29.69116) with tilt (-0.039524337 0.038506742 -0.20986764) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29065482 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031953526 estimated relative force accuracy = 9.6227095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.294475 -7.0793214 36407.389 37167.899 33044.493 686.43447 -833.64936 -52.124458 -163.25303 35931.299 36681.864 32612.379 677.45814 -822.74795 -51.442841 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810906 ave 810906 max 810906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810906 Ave neighs/atom = 536.31349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7187958 -8.9165284 -29.69116) to (7.7187958 8.9165284 29.69116) with tilt (-0.039524337 0.038506742 -0.20986764) triclinic box = (-7.7187958 -8.9187681 -29.69116) to (7.7187958 8.9187681 29.69116) with tilt (-0.039524337 0.038506742 -0.20986764) triclinic box = (-7.7187958 -8.9187681 -29.698618) to (7.7187958 8.9187681 29.698618) with tilt (-0.039524337 0.038506742 -0.20986764) triclinic box = (-7.7187958 -8.9187681 -29.698618) to (7.7187958 8.9187681 29.698618) with tilt (-0.039534265 0.038506742 -0.20986764) triclinic box = (-7.7187958 -8.9187681 -29.698618) to (7.7187958 8.9187681 29.698618) with tilt (-0.039534265 0.038516415 -0.20986764) triclinic box = (-7.7187958 -8.9187681 -29.698618) to (7.7187958 8.9187681 29.698618) with tilt (-0.039534265 0.038516415 -0.20992036) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064165 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031976379 estimated relative force accuracy = 9.6295915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.27898889 -7.079497 34471.727 35189.857 31256.175 651.87393 -804.9874 12.958542 -163.25708 34020.949 34729.688 30847.446 643.34955 -794.46079 12.789086 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810540 ave 810540 max 810540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810540 Ave neighs/atom = 536.07143 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7207342 -8.9187681 -29.698618) to (7.7207342 8.9187681 29.698618) with tilt (-0.039534265 0.038516415 -0.20992036) triclinic box = (-7.7207342 -8.9210079 -29.698618) to (7.7207342 8.9210079 29.698618) with tilt (-0.039534265 0.038516415 -0.20992036) triclinic box = (-7.7207342 -8.9210079 -29.706076) to (7.7207342 8.9210079 29.706076) with tilt (-0.039534265 0.038516415 -0.20992036) triclinic box = (-7.7207342 -8.9210079 -29.706076) to (7.7207342 8.9210079 29.706076) with tilt (-0.039544194 0.038516415 -0.20992036) triclinic box = (-7.7207342 -8.9210079 -29.706076) to (7.7207342 8.9210079 29.706076) with tilt (-0.039544194 0.038526087 -0.20992036) triclinic box = (-7.7207342 -8.9210079 -29.706076) to (7.7207342 8.9210079 29.706076) with tilt (-0.039544194 0.038526087 -0.20997308) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062848 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031999244 estimated relative force accuracy = 9.6364772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.2635041 -7.079663 32538.04 33213.915 29469.921 617.35101 -776.24152 77.91506 -163.26091 32112.549 32779.586 29084.551 609.27808 -766.09081 76.896186 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809946 ave 809946 max 809946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809946 Ave neighs/atom = 535.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7226726 -8.9210079 -29.706076) to (7.7226726 8.9210079 29.706076) with tilt (-0.039544194 0.038526087 -0.20997308) triclinic box = (-7.7226726 -8.9232477 -29.706076) to (7.7226726 8.9232477 29.706076) with tilt (-0.039544194 0.038526087 -0.20997308) triclinic box = (-7.7226726 -8.9232477 -29.713534) to (7.7226726 8.9232477 29.713534) with tilt (-0.039544194 0.038526087 -0.20997308) triclinic box = (-7.7226726 -8.9232477 -29.713534) to (7.7226726 8.9232477 29.713534) with tilt (-0.039554122 0.038526087 -0.20997308) triclinic box = (-7.7226726 -8.9232477 -29.713534) to (7.7226726 8.9232477 29.713534) with tilt (-0.039554122 0.03853576 -0.20997308) triclinic box = (-7.7226726 -8.9232477 -29.713534) to (7.7226726 8.9232477 29.713534) with tilt (-0.039554122 0.03853576 -0.21002579) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29061532 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032022121 estimated relative force accuracy = 9.6433667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.24801747 -7.0798194 30606.481 31240.08 27685.531 582.86182 -747.58825 142.85866 -163.26451 30206.248 30831.562 27323.495 575.23989 -737.81224 140.99054 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809256 ave 809256 max 809256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809256 Ave neighs/atom = 535.22222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.724611 -8.9232477 -29.713534) to (7.724611 8.9232477 29.713534) with tilt (-0.039554122 0.03853576 -0.21002579) triclinic box = (-7.724611 -8.9254874 -29.713534) to (7.724611 8.9254874 29.713534) with tilt (-0.039554122 0.03853576 -0.21002579) triclinic box = (-7.724611 -8.9254874 -29.720993) to (7.724611 8.9254874 29.720993) with tilt (-0.039554122 0.03853576 -0.21002579) triclinic box = (-7.724611 -8.9254874 -29.720993) to (7.724611 8.9254874 29.720993) with tilt (-0.03956405 0.03853576 -0.21002579) triclinic box = (-7.724611 -8.9254874 -29.720993) to (7.724611 8.9254874 29.720993) with tilt (-0.03956405 0.038545433 -0.21002579) triclinic box = (-7.724611 -8.9254874 -29.720993) to (7.724611 8.9254874 29.720993) with tilt (-0.03956405 0.038545433 -0.21007851) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060215 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032045011 estimated relative force accuracy = 9.65026e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.23252886 -7.0799664 28677.053 29268.354 25903.237 548.42923 -718.87858 207.68928 -163.26791 28302.051 28885.62 25564.508 541.25757 -709.478 204.97338 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808722 ave 808722 max 808722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808722 Ave neighs/atom = 534.86905 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7265494 -8.9254874 -29.720993) to (7.7265494 8.9254874 29.720993) with tilt (-0.03956405 0.038545433 -0.21007851) triclinic box = (-7.7265494 -8.9277272 -29.720993) to (7.7265494 8.9277272 29.720993) with tilt (-0.03956405 0.038545433 -0.21007851) triclinic box = (-7.7265494 -8.9277272 -29.728451) to (7.7265494 8.9277272 29.728451) with tilt (-0.03956405 0.038545433 -0.21007851) triclinic box = (-7.7265494 -8.9277272 -29.728451) to (7.7265494 8.9277272 29.728451) with tilt (-0.039573978 0.038545433 -0.21007851) triclinic box = (-7.7265494 -8.9277272 -29.728451) to (7.7265494 8.9277272 29.728451) with tilt (-0.039573978 0.038555105 -0.21007851) triclinic box = (-7.7265494 -8.9277272 -29.728451) to (7.7265494 8.9277272 29.728451) with tilt (-0.039573978 0.038555105 -0.21013123) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058899 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032067914 estimated relative force accuracy = 9.657157e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.21703919 -7.0801036 26749.908 27298.828 24122.911 513.94686 -690.23838 272.46016 -163.27107 26400.107 26941.849 23807.462 507.22611 -681.21232 268.89727 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808140 ave 808140 max 808140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808140 Ave neighs/atom = 534.48413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7284879 -8.9277272 -29.728451) to (7.7284879 8.9277272 29.728451) with tilt (-0.039573978 0.038555105 -0.21013123) triclinic box = (-7.7284879 -8.929967 -29.728451) to (7.7284879 8.929967 29.728451) with tilt (-0.039573978 0.038555105 -0.21013123) triclinic box = (-7.7284879 -8.929967 -29.735909) to (7.7284879 8.929967 29.735909) with tilt (-0.039573978 0.038555105 -0.21013123) triclinic box = (-7.7284879 -8.929967 -29.735909) to (7.7284879 8.929967 29.735909) with tilt (-0.039583907 0.038555105 -0.21013123) triclinic box = (-7.7284879 -8.929967 -29.735909) to (7.7284879 8.929967 29.735909) with tilt (-0.039583907 0.038564778 -0.21013123) triclinic box = (-7.7284879 -8.929967 -29.735909) to (7.7284879 8.929967 29.735909) with tilt (-0.039583907 0.038564778 -0.21018395) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29057584 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032090829 estimated relative force accuracy = 9.6640579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.20154771 -7.0802307 24824.815 25331.375 22344.649 479.54109 -661.75514 337.12762 -163.274 24500.188 25000.123 22052.454 473.27026 -653.10154 332.71909 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807480 ave 807480 max 807480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807480 Ave neighs/atom = 534.04762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7304263 -8.929967 -29.735909) to (7.7304263 8.929967 29.735909) with tilt (-0.039583907 0.038564778 -0.21018395) triclinic box = (-7.7304263 -8.9322067 -29.735909) to (7.7304263 8.9322067 29.735909) with tilt (-0.039583907 0.038564778 -0.21018395) triclinic box = (-7.7304263 -8.9322067 -29.743367) to (7.7304263 8.9322067 29.743367) with tilt (-0.039583907 0.038564778 -0.21018395) triclinic box = (-7.7304263 -8.9322067 -29.743367) to (7.7304263 8.9322067 29.743367) with tilt (-0.039593835 0.038564778 -0.21018395) triclinic box = (-7.7304263 -8.9322067 -29.743367) to (7.7304263 8.9322067 29.743367) with tilt (-0.039593835 0.03857445 -0.21018395) triclinic box = (-7.7304263 -8.9322067 -29.743367) to (7.7304263 8.9322067 29.743367) with tilt (-0.039593835 0.03857445 -0.21023666) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056268 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032113757 estimated relative force accuracy = 9.6709625e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.18605425 -7.0803488 22901.711 23366.267 20568.264 445.05213 -633.19948 401.72408 -163.27672 22602.231 23060.712 20299.298 439.23231 -624.9193 396.47084 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806844 ave 806844 max 806844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806844 Ave neighs/atom = 533.62698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7323647 -8.9322067 -29.743367) to (7.7323647 8.9322067 29.743367) with tilt (-0.039593835 0.03857445 -0.21023666) triclinic box = (-7.7323647 -8.9344465 -29.743367) to (7.7323647 8.9344465 29.743367) with tilt (-0.039593835 0.03857445 -0.21023666) triclinic box = (-7.7323647 -8.9344465 -29.750825) to (7.7323647 8.9344465 29.750825) with tilt (-0.039593835 0.03857445 -0.21023666) triclinic box = (-7.7323647 -8.9344465 -29.750825) to (7.7323647 8.9344465 29.750825) with tilt (-0.039603763 0.03857445 -0.21023666) triclinic box = (-7.7323647 -8.9344465 -29.750825) to (7.7323647 8.9344465 29.750825) with tilt (-0.039603763 0.038584123 -0.21023666) triclinic box = (-7.7323647 -8.9344465 -29.750825) to (7.7323647 8.9344465 29.750825) with tilt (-0.039603763 0.038584123 -0.21028938) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054953 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032136697 estimated relative force accuracy = 9.6778709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.17055948 -7.0804569 20980.953 21403.102 18794.101 410.71928 -604.75306 466.2086 -163.27922 20706.591 21123.219 18548.336 405.34842 -596.84487 460.11211 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806148 ave 806148 max 806148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806148 Ave neighs/atom = 533.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7343031 -8.9344465 -29.750825) to (7.7343031 8.9344465 29.750825) with tilt (-0.039603763 0.038584123 -0.21028938) triclinic box = (-7.7343031 -8.9366863 -29.750825) to (7.7343031 8.9366863 29.750825) with tilt (-0.039603763 0.038584123 -0.21028938) triclinic box = (-7.7343031 -8.9366863 -29.758284) to (7.7343031 8.9366863 29.758284) with tilt (-0.039603763 0.038584123 -0.21028938) triclinic box = (-7.7343031 -8.9366863 -29.758284) to (7.7343031 8.9366863 29.758284) with tilt (-0.039613691 0.038584123 -0.21028938) triclinic box = (-7.7343031 -8.9366863 -29.758284) to (7.7343031 8.9366863 29.758284) with tilt (-0.039613691 0.038593796 -0.21028938) triclinic box = (-7.7343031 -8.9366863 -29.758284) to (7.7343031 8.9366863 29.758284) with tilt (-0.039613691 0.038593796 -0.2103421) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053637 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003215965 estimated relative force accuracy = 9.6847831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.15506328 -7.0805552 19062.302 19442.148 17021.778 376.36783 -576.33866 530.59029 -163.28148 18813.029 19187.908 16799.189 371.44617 -568.80203 523.65191 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805608 ave 805608 max 805608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805608 Ave neighs/atom = 532.80952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7362415 -8.9366863 -29.758284) to (7.7362415 8.9366863 29.758284) with tilt (-0.039613691 0.038593796 -0.2103421) triclinic box = (-7.7362415 -8.9389261 -29.758284) to (7.7362415 8.9389261 29.758284) with tilt (-0.039613691 0.038593796 -0.2103421) triclinic box = (-7.7362415 -8.9389261 -29.765742) to (7.7362415 8.9389261 29.765742) with tilt (-0.039613691 0.038593796 -0.2103421) triclinic box = (-7.7362415 -8.9389261 -29.765742) to (7.7362415 8.9389261 29.765742) with tilt (-0.03962362 0.038593796 -0.2103421) triclinic box = (-7.7362415 -8.9389261 -29.765742) to (7.7362415 8.9389261 29.765742) with tilt (-0.03962362 0.038603468 -0.2103421) triclinic box = (-7.7362415 -8.9389261 -29.765742) to (7.7362415 8.9389261 29.765742) with tilt (-0.03962362 0.038603468 -0.21039482) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29052322 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032182615 estimated relative force accuracy = 9.6916991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.13956405 -7.0806439 17145.676 17483.473 15251.421 341.85752 -547.75955 594.8993 -163.28353 16921.466 17254.846 15051.982 337.38714 -540.59664 587.11996 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805104 ave 805104 max 805104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805104 Ave neighs/atom = 532.47619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.73818 -8.9389261 -29.765742) to (7.73818 8.9389261 29.765742) with tilt (-0.03962362 0.038603468 -0.21039482) triclinic box = (-7.73818 -8.9411658 -29.765742) to (7.73818 8.9411658 29.765742) with tilt (-0.03962362 0.038603468 -0.21039482) triclinic box = (-7.73818 -8.9411658 -29.7732) to (7.73818 8.9411658 29.7732) with tilt (-0.03962362 0.038603468 -0.21039482) triclinic box = (-7.73818 -8.9411658 -29.7732) to (7.73818 8.9411658 29.7732) with tilt (-0.039633548 0.038603468 -0.21039482) triclinic box = (-7.73818 -8.9411658 -29.7732) to (7.73818 8.9411658 29.7732) with tilt (-0.039633548 0.038613141 -0.21039482) triclinic box = (-7.73818 -8.9411658 -29.7732) to (7.73818 8.9411658 29.7732) with tilt (-0.039633548 0.038613141 -0.21044753) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051007 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032205593 estimated relative force accuracy = 9.6986188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.12406314 -7.0807231 15231.117 15526.912 13483.285 307.4335 -519.30545 659.16785 -163.28535 15031.944 15323.871 13306.968 303.41328 -512.51463 650.54808 Loop time of 5.92e-07 on 1 procs for 0 steps with 1512 atoms 168.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.92e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804558 ave 804558 max 804558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804558 Ave neighs/atom = 532.11508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7401184 -8.9411658 -29.7732) to (7.7401184 8.9411658 29.7732) with tilt (-0.039633548 0.038613141 -0.21044753) triclinic box = (-7.7401184 -8.9434056 -29.7732) to (7.7401184 8.9434056 29.7732) with tilt (-0.039633548 0.038613141 -0.21044753) triclinic box = (-7.7401184 -8.9434056 -29.780658) to (7.7401184 8.9434056 29.780658) with tilt (-0.039633548 0.038613141 -0.21044753) triclinic box = (-7.7401184 -8.9434056 -29.780658) to (7.7401184 8.9434056 29.780658) with tilt (-0.039643476 0.038613141 -0.21044753) triclinic box = (-7.7401184 -8.9434056 -29.780658) to (7.7401184 8.9434056 29.780658) with tilt (-0.039643476 0.038622814 -0.21044753) triclinic box = (-7.7401184 -8.9434056 -29.780658) to (7.7401184 8.9434056 29.780658) with tilt (-0.039643476 0.038622814 -0.21050025) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049693 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032228584 estimated relative force accuracy = 9.7055424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.1085621 -7.0807931 13318.421 13572.226 11716.924 273.16941 -490.91241 723.42749 -163.28697 13144.26 13394.745 11563.705 269.59725 -484.49288 713.96742 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803898 ave 803898 max 803898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803898 Ave neighs/atom = 531.67857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7420568 -8.9434056 -29.780658) to (7.7420568 8.9434056 29.780658) with tilt (-0.039643476 0.038622814 -0.21050025) triclinic box = (-7.7420568 -8.9456454 -29.780658) to (7.7420568 8.9456454 29.780658) with tilt (-0.039643476 0.038622814 -0.21050025) triclinic box = (-7.7420568 -8.9456454 -29.788117) to (7.7420568 8.9456454 29.788117) with tilt (-0.039643476 0.038622814 -0.21050025) triclinic box = (-7.7420568 -8.9456454 -29.788117) to (7.7420568 8.9456454 29.788117) with tilt (-0.039653404 0.038622814 -0.21050025) triclinic box = (-7.7420568 -8.9456454 -29.788117) to (7.7420568 8.9456454 29.788117) with tilt (-0.039653404 0.038632486 -0.21050025) triclinic box = (-7.7420568 -8.9456454 -29.788117) to (7.7420568 8.9456454 29.788117) with tilt (-0.039653404 0.038632486 -0.21055297) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29048378 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032251587 estimated relative force accuracy = 9.7124697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.093058942 -7.0808535 11407.845 11619.61 9952.4609 238.98246 -462.46019 787.63844 -163.28836 11258.667 11467.663 9822.3152 235.85736 -456.41272 777.3387 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803070 ave 803070 max 803070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803070 Ave neighs/atom = 531.13095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7439952 -8.9456454 -29.788117) to (7.7439952 8.9456454 29.788117) with tilt (-0.039653404 0.038632486 -0.21055297) triclinic box = (-7.7439952 -8.9478851 -29.788117) to (7.7439952 8.9478851 29.788117) with tilt (-0.039653404 0.038632486 -0.21055297) triclinic box = (-7.7439952 -8.9478851 -29.795575) to (7.7439952 8.9478851 29.795575) with tilt (-0.039653404 0.038632486 -0.21055297) triclinic box = (-7.7439952 -8.9478851 -29.795575) to (7.7439952 8.9478851 29.795575) with tilt (-0.039663333 0.038632486 -0.21055297) triclinic box = (-7.7439952 -8.9478851 -29.795575) to (7.7439952 8.9478851 29.795575) with tilt (-0.039663333 0.038642159 -0.21055297) triclinic box = (-7.7439952 -8.9478851 -29.795575) to (7.7439952 8.9478851 29.795575) with tilt (-0.039663333 0.038642159 -0.21060568) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047064 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032274603 estimated relative force accuracy = 9.7194008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.077553439 -7.0809042 9499.5014 9669.2952 8190.2297 204.73069 -433.94984 851.86201 -163.28953 9375.2789 9542.8524 8083.1283 202.05348 -428.2752 840.72243 Loop time of 6.31e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802446 ave 802446 max 802446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802446 Ave neighs/atom = 530.71825 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7459337 -8.9478851 -29.795575) to (7.7459337 8.9478851 29.795575) with tilt (-0.039663333 0.038642159 -0.21060568) triclinic box = (-7.7459337 -8.9501249 -29.795575) to (7.7459337 8.9501249 29.795575) with tilt (-0.039663333 0.038642159 -0.21060568) triclinic box = (-7.7459337 -8.9501249 -29.803033) to (7.7459337 8.9501249 29.803033) with tilt (-0.039663333 0.038642159 -0.21060568) triclinic box = (-7.7459337 -8.9501249 -29.803033) to (7.7459337 8.9501249 29.803033) with tilt (-0.039673261 0.038642159 -0.21060568) triclinic box = (-7.7459337 -8.9501249 -29.803033) to (7.7459337 8.9501249 29.803033) with tilt (-0.039673261 0.038651832 -0.21060568) triclinic box = (-7.7459337 -8.9501249 -29.803033) to (7.7459337 8.9501249 29.803033) with tilt (-0.039673261 0.038651832 -0.2106584) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904575 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032297631 estimated relative force accuracy = 9.7263357e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.062047345 -7.0809453 7593.4477 7720.9372 6429.7754 170.54974 -405.67492 915.89894 -163.29048 7494.1502 7619.9725 6345.695 168.31951 -400.37002 903.92197 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 atoms 338.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.91e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801828 ave 801828 max 801828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801828 Ave neighs/atom = 530.30952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7478721 -8.9501249 -29.803033) to (7.7478721 8.9501249 29.803033) with tilt (-0.039673261 0.038651832 -0.2106584) triclinic box = (-7.7478721 -8.9523647 -29.803033) to (7.7478721 8.9523647 29.803033) with tilt (-0.039673261 0.038651832 -0.2106584) triclinic box = (-7.7478721 -8.9523647 -29.810491) to (7.7478721 8.9523647 29.810491) with tilt (-0.039673261 0.038651832 -0.2106584) triclinic box = (-7.7478721 -8.9523647 -29.810491) to (7.7478721 8.9523647 29.810491) with tilt (-0.039683189 0.038651832 -0.2106584) triclinic box = (-7.7478721 -8.9523647 -29.810491) to (7.7478721 8.9523647 29.810491) with tilt (-0.039683189 0.038661504 -0.2106584) triclinic box = (-7.7478721 -8.9523647 -29.810491) to (7.7478721 8.9523647 29.810491) with tilt (-0.039683189 0.038661504 -0.21071112) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29044437 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032320672 estimated relative force accuracy = 9.7332743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.046540983 -7.0809767 5689.5762 5774.6733 4671.4119 136.40994 -377.35561 979.85443 -163.2912 5615.1752 5699.1594 4610.3251 134.62614 -372.42103 967.04113 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 349.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801384 ave 801384 max 801384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801384 Ave neighs/atom = 530.01587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7498105 -8.9523647 -29.810491) to (7.7498105 8.9523647 29.810491) with tilt (-0.039683189 0.038661504 -0.21071112) triclinic box = (-7.7498105 -8.9546045 -29.810491) to (7.7498105 8.9546045 29.810491) with tilt (-0.039683189 0.038661504 -0.21071112) triclinic box = (-7.7498105 -8.9546045 -29.817949) to (7.7498105 8.9546045 29.817949) with tilt (-0.039683189 0.038661504 -0.21071112) triclinic box = (-7.7498105 -8.9546045 -29.817949) to (7.7498105 8.9546045 29.817949) with tilt (-0.039693117 0.038661504 -0.21071112) triclinic box = (-7.7498105 -8.9546045 -29.817949) to (7.7498105 8.9546045 29.817949) with tilt (-0.039693117 0.038671177 -0.21071112) triclinic box = (-7.7498105 -8.9546045 -29.817949) to (7.7498105 8.9546045 29.817949) with tilt (-0.039693117 0.038671177 -0.21076384) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043123 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032343725 estimated relative force accuracy = 9.7402168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.031031423 -7.0809984 3787.8927 3830.5668 2914.845 102.12188 -349.12592 1043.6833 -163.2917 3738.3594 3780.4755 2876.7284 100.78646 -344.5605 1030.0354 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800958 ave 800958 max 800958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800958 Ave neighs/atom = 529.73413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7517489 -8.9546045 -29.817949) to (7.7517489 8.9546045 29.817949) with tilt (-0.039693117 0.038671177 -0.21076384) triclinic box = (-7.7517489 -8.9568442 -29.817949) to (7.7517489 8.9568442 29.817949) with tilt (-0.039693117 0.038671177 -0.21076384) triclinic box = (-7.7517489 -8.9568442 -29.825408) to (7.7517489 8.9568442 29.825408) with tilt (-0.039693117 0.038671177 -0.21076384) triclinic box = (-7.7517489 -8.9568442 -29.825408) to (7.7517489 8.9568442 29.825408) with tilt (-0.039703046 0.038671177 -0.21076384) triclinic box = (-7.7517489 -8.9568442 -29.825408) to (7.7517489 8.9568442 29.825408) with tilt (-0.039703046 0.038680849 -0.21076384) triclinic box = (-7.7517489 -8.9568442 -29.825408) to (7.7517489 8.9568442 29.825408) with tilt (-0.039703046 0.038680849 -0.21081655) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2904181 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032366791 estimated relative force accuracy = 9.747163e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.015520106 -7.0810112 1888.1181 1888.2458 1160.1509 67.899353 -320.79683 1107.4458 -163.292 1863.4277 1863.5538 1144.9799 67.011451 -316.60185 1092.964 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800484 ave 800484 max 800484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800484 Ave neighs/atom = 529.42063 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7536873 -8.9568442 -29.825408) to (7.7536873 8.9568442 29.825408) with tilt (-0.039703046 0.038680849 -0.21081655) triclinic box = (-7.7536873 -8.959084 -29.825408) to (7.7536873 8.959084 29.825408) with tilt (-0.039703046 0.038680849 -0.21081655) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039703046 0.038680849 -0.21081655) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038680849 -0.21081655) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21081655) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040496 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238987 estimated relative force accuracy = 9.7541131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.00042435726 -7.0810141 -9.8136623 -51.75892 -592.52375 33.795466 -292.57724 1171.2025 -163.29207 -9.6853317 -51.082082 -584.77548 33.353532 -288.75128 1155.887 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799902 ave 799902 max 799902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799902 Ave neighs/atom = 529.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7556258 -8.959084 -29.832866) to (7.7556258 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7556258 -8.9613238 -29.832866) to (7.7556258 8.9613238 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7556258 -8.9613238 -29.840324) to (7.7556258 8.9613238 29.840324) with tilt (-0.039712974 0.038690522 -0.21086927) triclinic box = (-7.7556258 -8.9613238 -29.840324) to (7.7556258 8.9613238 29.840324) with tilt (-0.039722902 0.038690522 -0.21086927) triclinic box = (-7.7556258 -8.9613238 -29.840324) to (7.7556258 8.9613238 29.840324) with tilt (-0.039722902 0.038700195 -0.21086927) triclinic box = (-7.7556258 -8.9613238 -29.840324) to (7.7556258 8.9613238 29.840324) with tilt (-0.039722902 0.038700195 -0.21092199) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039184 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032412961 estimated relative force accuracy = 9.7610669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.015525837 -7.0810077 -1905.7922 -1989.756 -2343.2465 -0.22666771 -264.39199 1234.8659 -163.29192 -1880.8706 -1963.7365 -2312.6045 -0.22370364 -260.9346 1218.7179 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 376.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799368 ave 799368 max 799368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799368 Ave neighs/atom = 528.68254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7575642 -8.9613238 -29.840324) to (7.7575642 8.9613238 29.840324) with tilt (-0.039722902 0.038700195 -0.21092199) triclinic box = (-7.7575642 -8.9635635 -29.840324) to (7.7575642 8.9635635 29.840324) with tilt (-0.039722902 0.038700195 -0.21092199) triclinic box = (-7.7575642 -8.9635635 -29.847782) to (7.7575642 8.9635635 29.847782) with tilt (-0.039722902 0.038700195 -0.21092199) triclinic box = (-7.7575642 -8.9635635 -29.847782) to (7.7575642 8.9635635 29.847782) with tilt (-0.03973283 0.038700195 -0.21092199) triclinic box = (-7.7575642 -8.9635635 -29.847782) to (7.7575642 8.9635635 29.847782) with tilt (-0.03973283 0.038709867 -0.21092199) triclinic box = (-7.7575642 -8.9635635 -29.847782) to (7.7575642 8.9635635 29.847782) with tilt (-0.03973283 0.038709867 -0.21097471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037871 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032436064 estimated relative force accuracy = 9.7680245e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.031042555 -7.0809912 -3799.6535 -3925.4597 -4091.8589 -34.102303 -236.17451 1298.46 -163.29154 -3749.9664 -3874.1275 -4038.3508 -33.656356 -233.08612 1281.4804 Loop time of 5.62e-07 on 1 procs for 0 steps with 1512 atoms 177.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.62e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798792 ave 798792 max 798792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798792 Ave neighs/atom = 528.30159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7595026 -8.9635635 -29.847782) to (7.7595026 8.9635635 29.847782) with tilt (-0.03973283 0.038709867 -0.21097471) triclinic box = (-7.7595026 -8.9658033 -29.847782) to (7.7595026 8.9658033 29.847782) with tilt (-0.03973283 0.038709867 -0.21097471) triclinic box = (-7.7595026 -8.9658033 -29.855241) to (7.7595026 8.9658033 29.855241) with tilt (-0.03973283 0.038709867 -0.21097471) triclinic box = (-7.7595026 -8.9658033 -29.855241) to (7.7595026 8.9658033 29.855241) with tilt (-0.039742759 0.038709867 -0.21097471) triclinic box = (-7.7595026 -8.9658033 -29.855241) to (7.7595026 8.9658033 29.855241) with tilt (-0.039742759 0.03871954 -0.21097471) triclinic box = (-7.7595026 -8.9658033 -29.855241) to (7.7595026 8.9658033 29.855241) with tilt (-0.039742759 0.03871954 -0.21102742) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29036558 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032459181 estimated relative force accuracy = 9.7749858e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.046560587 -7.0809657 -5691.6025 -5859.4462 -5838.6111 -68.148195 -207.93489 1362.0386 -163.29095 -5617.1749 -5782.8238 -5762.2611 -67.257039 -205.21578 1344.2276 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798276 ave 798276 max 798276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798276 Ave neighs/atom = 527.96032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.761441 -8.9658033 -29.855241) to (7.761441 8.9658033 29.855241) with tilt (-0.039742759 0.03871954 -0.21102742) triclinic box = (-7.761441 -8.9680431 -29.855241) to (7.761441 8.9680431 29.855241) with tilt (-0.039742759 0.03871954 -0.21102742) triclinic box = (-7.761441 -8.9680431 -29.862699) to (7.761441 8.9680431 29.862699) with tilt (-0.039742759 0.03871954 -0.21102742) triclinic box = (-7.761441 -8.9680431 -29.862699) to (7.761441 8.9680431 29.862699) with tilt (-0.039752687 0.03871954 -0.21102742) triclinic box = (-7.761441 -8.9680431 -29.862699) to (7.761441 8.9680431 29.862699) with tilt (-0.039752687 0.038729213 -0.21102742) triclinic box = (-7.761441 -8.9680431 -29.862699) to (7.761441 8.9680431 29.862699) with tilt (-0.039752687 0.038729213 -0.21108014) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035246 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032482309 estimated relative force accuracy = 9.781951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.062080051 -7.080931 -7581.5832 -7791.3237 -7583.6684 -102.11022 -179.75016 1425.5125 -163.29015 -7482.4408 -7689.4387 -7484.4988 -100.77495 -177.39961 1406.8714 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 363.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797652 ave 797652 max 797652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797652 Ave neighs/atom = 527.54762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7633795 -8.9680431 -29.862699) to (7.7633795 8.9680431 29.862699) with tilt (-0.039752687 0.038729213 -0.21108014) triclinic box = (-7.7633795 -8.9702829 -29.862699) to (7.7633795 8.9702829 29.862699) with tilt (-0.039752687 0.038729213 -0.21108014) triclinic box = (-7.7633795 -8.9702829 -29.870157) to (7.7633795 8.9702829 29.870157) with tilt (-0.039752687 0.038729213 -0.21108014) triclinic box = (-7.7633795 -8.9702829 -29.870157) to (7.7633795 8.9702829 29.870157) with tilt (-0.039762615 0.038729213 -0.21108014) triclinic box = (-7.7633795 -8.9702829 -29.870157) to (7.7633795 8.9702829 29.870157) with tilt (-0.039762615 0.038738885 -0.21108014) triclinic box = (-7.7633795 -8.9702829 -29.870157) to (7.7633795 8.9702829 29.870157) with tilt (-0.039762615 0.038738885 -0.21113286) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033934 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032505451 estimated relative force accuracy = 9.78892e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.077600777 -7.0808859 -9469.2426 -9720.8241 -9326.6524 -135.86183 -151.53205 1488.9133 -163.28911 -9345.4158 -9593.7075 -9204.6903 -134.08521 -149.55051 1469.4432 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797064 ave 797064 max 797064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797064 Ave neighs/atom = 527.15873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653179 -8.9702829 -29.870157) to (7.7653179 8.9702829 29.870157) with tilt (-0.039762615 0.038738885 -0.21113286) triclinic box = (-7.7653179 -8.9725226 -29.870157) to (7.7653179 8.9725226 29.870157) with tilt (-0.039762615 0.038738885 -0.21113286) triclinic box = (-7.7653179 -8.9725226 -29.877615) to (7.7653179 8.9725226 29.877615) with tilt (-0.039762615 0.038738885 -0.21113286) triclinic box = (-7.7653179 -8.9725226 -29.877615) to (7.7653179 8.9725226 29.877615) with tilt (-0.039772543 0.038738885 -0.21113286) triclinic box = (-7.7653179 -8.9725226 -29.877615) to (7.7653179 8.9725226 29.877615) with tilt (-0.039772543 0.038748558 -0.21113286) triclinic box = (-7.7653179 -8.9725226 -29.877615) to (7.7653179 8.9725226 29.877615) with tilt (-0.039772543 0.038748558 -0.21118558) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032622 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032528605 estimated relative force accuracy = 9.7958927e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.093123218 -7.0808318 -11354.935 -11648.45 -11067.716 -169.72551 -123.34067 1552.2859 -163.28786 -11206.45 -11496.127 -10922.986 -167.50605 -121.72778 1531.9871 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 175.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796728 ave 796728 max 796728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796728 Ave neighs/atom = 526.93651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7672563 -8.9725226 -29.877615) to (7.7672563 8.9725226 29.877615) with tilt (-0.039772543 0.038748558 -0.21118558) triclinic box = (-7.7672563 -8.9747624 -29.877615) to (7.7672563 8.9747624 29.877615) with tilt (-0.039772543 0.038748558 -0.21118558) triclinic box = (-7.7672563 -8.9747624 -29.885073) to (7.7672563 8.9747624 29.885073) with tilt (-0.039772543 0.038748558 -0.21118558) triclinic box = (-7.7672563 -8.9747624 -29.885073) to (7.7672563 8.9747624 29.885073) with tilt (-0.039782472 0.038748558 -0.21118558) triclinic box = (-7.7672563 -8.9747624 -29.885073) to (7.7672563 8.9747624 29.885073) with tilt (-0.039782472 0.03875823 -0.21118558) triclinic box = (-7.7672563 -8.9747624 -29.885073) to (7.7672563 8.9747624 29.885073) with tilt (-0.039782472 0.03875823 -0.21123829) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2903131 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032551771 estimated relative force accuracy = 9.8028692e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.10864741 -7.0807681 -13238.716 -13574.085 -12806.751 -203.67886 -95.163684 1615.5588 -163.28639 -13065.596 -13396.581 -12639.28 -201.0154 -93.919253 1594.4326 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796182 ave 796182 max 796182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796182 Ave neighs/atom = 526.5754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7691947 -8.9747624 -29.885073) to (7.7691947 8.9747624 29.885073) with tilt (-0.039782472 0.03875823 -0.21123829) triclinic box = (-7.7691947 -8.9770022 -29.885073) to (7.7691947 8.9770022 29.885073) with tilt (-0.039782472 0.03875823 -0.21123829) triclinic box = (-7.7691947 -8.9770022 -29.892532) to (7.7691947 8.9770022 29.892532) with tilt (-0.039782472 0.03875823 -0.21123829) triclinic box = (-7.7691947 -8.9770022 -29.892532) to (7.7691947 8.9770022 29.892532) with tilt (-0.0397924 0.03875823 -0.21123829) triclinic box = (-7.7691947 -8.9770022 -29.892532) to (7.7691947 8.9770022 29.892532) with tilt (-0.0397924 0.038767903 -0.21123829) triclinic box = (-7.7691947 -8.9770022 -29.892532) to (7.7691947 8.9770022 29.892532) with tilt (-0.0397924 0.038767903 -0.21129101) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029999 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003257495 estimated relative force accuracy = 9.8098496e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.12417237 -7.0806948 -15120.445 -15497.728 -14543.802 -237.57076 -67.081508 1678.7673 -163.2847 -14922.719 -15295.069 -14353.616 -234.46411 -66.204301 1656.8145 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795816 ave 795816 max 795816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795816 Ave neighs/atom = 526.33333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711331 -8.9770022 -29.892532) to (7.7711331 8.9770022 29.892532) with tilt (-0.0397924 0.038767903 -0.21129101) triclinic box = (-7.7711331 -8.9792419 -29.892532) to (7.7711331 8.9792419 29.892532) with tilt (-0.0397924 0.038767903 -0.21129101) triclinic box = (-7.7711331 -8.9792419 -29.89999) to (7.7711331 8.9792419 29.89999) with tilt (-0.0397924 0.038767903 -0.21129101) triclinic box = (-7.7711331 -8.9792419 -29.89999) to (7.7711331 8.9792419 29.89999) with tilt (-0.039802328 0.038767903 -0.21129101) triclinic box = (-7.7711331 -8.9792419 -29.89999) to (7.7711331 8.9792419 29.89999) with tilt (-0.039802328 0.038777576 -0.21129101) triclinic box = (-7.7711331 -8.9792419 -29.89999) to (7.7711331 8.9792419 29.89999) with tilt (-0.039802328 0.038777576 -0.21134373) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028687 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032598142 estimated relative force accuracy = 9.8168337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.1397005 -7.0806118 -17000.193 -17419.126 -16279.039 -271.41599 -38.999401 1741.9026 -163.28279 -16777.886 -17191.341 -16066.163 -267.86675 -38.489416 1719.1242 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795174 ave 795174 max 795174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795174 Ave neighs/atom = 525.90873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7730716 -8.9792419 -29.89999) to (7.7730716 8.9792419 29.89999) with tilt (-0.039802328 0.038777576 -0.21134373) triclinic box = (-7.7730716 -8.9814817 -29.89999) to (7.7730716 8.9814817 29.89999) with tilt (-0.039802328 0.038777576 -0.21134373) triclinic box = (-7.7730716 -8.9814817 -29.907448) to (7.7730716 8.9814817 29.907448) with tilt (-0.039802328 0.038777576 -0.21134373) triclinic box = (-7.7730716 -8.9814817 -29.907448) to (7.7730716 8.9814817 29.907448) with tilt (-0.039812256 0.038777576 -0.21134373) triclinic box = (-7.7730716 -8.9814817 -29.907448) to (7.7730716 8.9814817 29.907448) with tilt (-0.039812256 0.038787248 -0.21134373) triclinic box = (-7.7730716 -8.9814817 -29.907448) to (7.7730716 8.9814817 29.907448) with tilt (-0.039812256 0.038787248 -0.21139644) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29027376 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032621346 estimated relative force accuracy = 9.8238216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.15523007 -7.0805191 -18877.73 -19338.54 -18012.305 -305.28113 -10.894149 1804.9879 -163.28065 -18630.871 -19085.655 -17776.762 -301.28905 -10.751689 1781.3846 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794652 ave 794652 max 794652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794652 Ave neighs/atom = 525.56349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.77501 -8.9814817 -29.907448) to (7.77501 8.9814817 29.907448) with tilt (-0.039812256 0.038787248 -0.21139644) triclinic box = (-7.77501 -8.9837215 -29.907448) to (7.77501 8.9837215 29.907448) with tilt (-0.039812256 0.038787248 -0.21139644) triclinic box = (-7.77501 -8.9837215 -29.914906) to (7.77501 8.9837215 29.914906) with tilt (-0.039812256 0.038787248 -0.21139644) triclinic box = (-7.77501 -8.9837215 -29.914906) to (7.77501 8.9837215 29.914906) with tilt (-0.039822185 0.038787248 -0.21139644) triclinic box = (-7.77501 -8.9837215 -29.914906) to (7.77501 8.9837215 29.914906) with tilt (-0.039822185 0.038796921 -0.21139644) triclinic box = (-7.77501 -8.9837215 -29.914906) to (7.77501 8.9837215 29.914906) with tilt (-0.039822185 0.038796921 -0.21144916) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026066 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032644563 estimated relative force accuracy = 9.8308132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.17075904 -7.0804174 -20753.363 -21256.064 -19743.835 -339.07147 17.166595 1867.9636 -163.27831 -20481.977 -20978.104 -19485.65 -334.63752 16.942113 1843.5367 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794082 ave 794082 max 794082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794082 Ave neighs/atom = 525.18651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7769484 -8.9837215 -29.914906) to (7.7769484 8.9837215 29.914906) with tilt (-0.039822185 0.038796921 -0.21144916) triclinic box = (-7.7769484 -8.9859613 -29.914906) to (7.7769484 8.9859613 29.914906) with tilt (-0.039822185 0.038796921 -0.21144916) triclinic box = (-7.7769484 -8.9859613 -29.922364) to (7.7769484 8.9859613 29.922364) with tilt (-0.039822185 0.038796921 -0.21144916) triclinic box = (-7.7769484 -8.9859613 -29.922364) to (7.7769484 8.9859613 29.922364) with tilt (-0.039832113 0.038796921 -0.21144916) triclinic box = (-7.7769484 -8.9859613 -29.922364) to (7.7769484 8.9859613 29.922364) with tilt (-0.039832113 0.038806594 -0.21144916) triclinic box = (-7.7769484 -8.9859613 -29.922364) to (7.7769484 8.9859613 29.922364) with tilt (-0.039832113 0.038806594 -0.21150188) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024755 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032667793 estimated relative force accuracy = 9.8378087e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.1862912 -7.080306 -22626.977 -23171.669 -21473.399 -373.01381 45.183225 1930.8225 -163.27574 -22331.09 -22868.659 -21192.598 -368.13601 44.592376 1905.5737 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793452 ave 793452 max 793452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793452 Ave neighs/atom = 524.76984 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7788868 -8.9859613 -29.922364) to (7.7788868 8.9859613 29.922364) with tilt (-0.039832113 0.038806594 -0.21150188) triclinic box = (-7.7788868 -8.988201 -29.922364) to (7.7788868 8.988201 29.922364) with tilt (-0.039832113 0.038806594 -0.21150188) triclinic box = (-7.7788868 -8.988201 -29.929823) to (7.7788868 8.988201 29.929823) with tilt (-0.039832113 0.038806594 -0.21150188) triclinic box = (-7.7788868 -8.988201 -29.929823) to (7.7788868 8.988201 29.929823) with tilt (-0.039842041 0.038806594 -0.21150188) triclinic box = (-7.7788868 -8.988201 -29.929823) to (7.7788868 8.988201 29.929823) with tilt (-0.039842041 0.038816266 -0.21150188) triclinic box = (-7.7788868 -8.988201 -29.929823) to (7.7788868 8.988201 29.929823) with tilt (-0.039842041 0.038816266 -0.2115546) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29023444 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032691035 estimated relative force accuracy = 9.844808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.201825 -7.0801849 -24498.653 -25085.195 -23201.092 -406.91794 73.124901 1993.6588 -163.27294 -24178.291 -24757.162 -22897.698 -401.59678 72.168666 1967.5882 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792798 ave 792798 max 792798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792798 Ave neighs/atom = 524.3373 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808253 -8.988201 -29.929823) to (7.7808253 8.988201 29.929823) with tilt (-0.039842041 0.038816266 -0.2115546) triclinic box = (-7.7808253 -8.9904408 -29.929823) to (7.7808253 8.9904408 29.929823) with tilt (-0.039842041 0.038816266 -0.2115546) triclinic box = (-7.7808253 -8.9904408 -29.937281) to (7.7808253 8.9904408 29.937281) with tilt (-0.039842041 0.038816266 -0.2115546) triclinic box = (-7.7808253 -8.9904408 -29.937281) to (7.7808253 8.9904408 29.937281) with tilt (-0.039851969 0.038816266 -0.2115546) triclinic box = (-7.7808253 -8.9904408 -29.937281) to (7.7808253 8.9904408 29.937281) with tilt (-0.039851969 0.038825939 -0.2115546) triclinic box = (-7.7808253 -8.9904408 -29.937281) to (7.7808253 8.9904408 29.937281) with tilt (-0.039851969 0.038825939 -0.21160731) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29022134 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032714289 estimated relative force accuracy = 9.851811e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.21736015 -7.0800545 -26368.354 -26996.618 -24926.786 -440.77432 101.05931 2056.4224 -163.26994 -26023.542 -26643.591 -24600.825 -435.01043 99.737782 2029.5311 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792264 ave 792264 max 792264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792264 Ave neighs/atom = 523.98413 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7827637 -8.9904408 -29.937281) to (7.7827637 8.9904408 29.937281) with tilt (-0.039851969 0.038825939 -0.21160731) triclinic box = (-7.7827637 -8.9926806 -29.937281) to (7.7827637 8.9926806 29.937281) with tilt (-0.039851969 0.038825939 -0.21160731) triclinic box = (-7.7827637 -8.9926806 -29.944739) to (7.7827637 8.9926806 29.944739) with tilt (-0.039851969 0.038825939 -0.21160731) triclinic box = (-7.7827637 -8.9926806 -29.944739) to (7.7827637 8.9926806 29.944739) with tilt (-0.039861898 0.038825939 -0.21160731) triclinic box = (-7.7827637 -8.9926806 -29.944739) to (7.7827637 8.9926806 29.944739) with tilt (-0.039861898 0.038835611 -0.21160731) triclinic box = (-7.7827637 -8.9926806 -29.944739) to (7.7827637 8.9926806 29.944739) with tilt (-0.039861898 0.038835611 -0.21166003) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29020824 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032737556 estimated relative force accuracy = 9.8588178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.23289674 -7.0799145 -28235.979 -28905.979 -26650.485 -474.59306 128.94267 2119.0996 -163.26671 -27866.745 -28527.983 -26301.983 -468.38693 127.25652 2091.3887 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791664 ave 791664 max 791664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791664 Ave neighs/atom = 523.5873 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7847021 -8.9926806 -29.944739) to (7.7847021 8.9926806 29.944739) with tilt (-0.039861898 0.038835611 -0.21166003) triclinic box = (-7.7847021 -8.9949203 -29.944739) to (7.7847021 8.9949203 29.944739) with tilt (-0.039861898 0.038835611 -0.21166003) triclinic box = (-7.7847021 -8.9949203 -29.952197) to (7.7847021 8.9949203 29.952197) with tilt (-0.039861898 0.038835611 -0.21166003) triclinic box = (-7.7847021 -8.9949203 -29.952197) to (7.7847021 8.9949203 29.952197) with tilt (-0.039871826 0.038835611 -0.21166003) triclinic box = (-7.7847021 -8.9949203 -29.952197) to (7.7847021 8.9949203 29.952197) with tilt (-0.039871826 0.038845284 -0.21166003) triclinic box = (-7.7847021 -8.9949203 -29.952197) to (7.7847021 8.9949203 29.952197) with tilt (-0.039871826 0.038845284 -0.21171275) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29019514 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032760836 estimated relative force accuracy = 9.8658285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.24843566 -7.0797647 -30101.464 -30813.28 -28372.265 -508.30521 156.82893 2181.6793 -163.26325 -29707.835 -30410.343 -28001.249 -501.65824 154.77812 2153.15 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 184.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790980 ave 790980 max 790980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790980 Ave neighs/atom = 523.13492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7866405 -8.9949203 -29.952197) to (7.7866405 8.9949203 29.952197) with tilt (-0.039871826 0.038845284 -0.21171275) triclinic box = (-7.7866405 -8.9971601 -29.952197) to (7.7866405 8.9971601 29.952197) with tilt (-0.039871826 0.038845284 -0.21171275) triclinic box = (-7.7866405 -8.9971601 -29.959656) to (7.7866405 8.9971601 29.959656) with tilt (-0.039871826 0.038845284 -0.21171275) triclinic box = (-7.7866405 -8.9971601 -29.959656) to (7.7866405 8.9971601 29.959656) with tilt (-0.039881754 0.038845284 -0.21171275) triclinic box = (-7.7866405 -8.9971601 -29.959656) to (7.7866405 8.9971601 29.959656) with tilt (-0.039881754 0.038854957 -0.21171275) triclinic box = (-7.7866405 -8.9971601 -29.959656) to (7.7866405 8.9971601 29.959656) with tilt (-0.039881754 0.038854957 -0.21176547) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29018205 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032784128 estimated relative force accuracy = 9.8728429e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.26397575 -7.0796049 -31964.973 -32718.503 -30092.288 -542.04225 184.71538 2244.1341 -163.25957 -31546.976 -32290.652 -29698.779 -534.95411 182.29991 2214.7882 Loop time of 6.32e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790332 ave 790332 max 790332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790332 Ave neighs/atom = 522.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7885789 -8.9971601 -29.959656) to (7.7885789 8.9971601 29.959656) with tilt (-0.039881754 0.038854957 -0.21176547) triclinic box = (-7.7885789 -8.9993999 -29.959656) to (7.7885789 8.9993999 29.959656) with tilt (-0.039881754 0.038854957 -0.21176547) triclinic box = (-7.7885789 -8.9993999 -29.967114) to (7.7885789 8.9993999 29.967114) with tilt (-0.039881754 0.038854957 -0.21176547) triclinic box = (-7.7885789 -8.9993999 -29.967114) to (7.7885789 8.9993999 29.967114) with tilt (-0.039891682 0.038854957 -0.21176547) triclinic box = (-7.7885789 -8.9993999 -29.967114) to (7.7885789 8.9993999 29.967114) with tilt (-0.039891682 0.038864629 -0.21176547) triclinic box = (-7.7885789 -8.9993999 -29.967114) to (7.7885789 8.9993999 29.967114) with tilt (-0.039891682 0.038864629 -0.21181818) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016895 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032807433 estimated relative force accuracy = 9.8798611e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.27951683 -7.0794361 -33826.568 -34621.968 -31810.299 -575.75408 212.5706 2306.6294 -163.25568 -33384.227 -34169.225 -31394.325 -568.2251 209.79087 2276.4662 Loop time of 5.7e-07 on 1 procs for 0 steps with 1512 atoms 350.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.7e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789648 ave 789648 max 789648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789648 Ave neighs/atom = 522.25397 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7905174 -8.9993999 -29.967114) to (7.7905174 8.9993999 29.967114) with tilt (-0.039891682 0.038864629 -0.21181818) triclinic box = (-7.7905174 -9.0016396 -29.967114) to (7.7905174 9.0016396 29.967114) with tilt (-0.039891682 0.038864629 -0.21181818) triclinic box = (-7.7905174 -9.0016396 -29.974572) to (7.7905174 9.0016396 29.974572) with tilt (-0.039891682 0.038864629 -0.21181818) triclinic box = (-7.7905174 -9.0016396 -29.974572) to (7.7905174 9.0016396 29.974572) with tilt (-0.03990161 0.038864629 -0.21181818) triclinic box = (-7.7905174 -9.0016396 -29.974572) to (7.7905174 9.0016396 29.974572) with tilt (-0.03990161 0.038874302 -0.21181818) triclinic box = (-7.7905174 -9.0016396 -29.974572) to (7.7905174 9.0016396 29.974572) with tilt (-0.03990161 0.038874302 -0.2118709) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29015586 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032830751 estimated relative force accuracy = 9.8868831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.29505967 -7.0792579 -35686.227 -36523.378 -33526.512 -609.48063 240.33631 2368.9942 -163.25157 -35219.568 -36045.772 -33088.094 -601.51061 237.19349 2338.0155 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788922 ave 788922 max 788922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788922 Ave neighs/atom = 521.77381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7924558 -9.0016396 -29.974572) to (7.7924558 9.0016396 29.974572) with tilt (-0.03990161 0.038874302 -0.2118709) triclinic box = (-7.7924558 -9.0038794 -29.974572) to (7.7924558 9.0038794 29.974572) with tilt (-0.03990161 0.038874302 -0.2118709) triclinic box = (-7.7924558 -9.0038794 -29.98203) to (7.7924558 9.0038794 29.98203) with tilt (-0.03990161 0.038874302 -0.2118709) triclinic box = (-7.7924558 -9.0038794 -29.98203) to (7.7924558 9.0038794 29.98203) with tilt (-0.039911539 0.038874302 -0.2118709) triclinic box = (-7.7924558 -9.0038794 -29.98203) to (7.7924558 9.0038794 29.98203) with tilt (-0.039911539 0.038883975 -0.2118709) triclinic box = (-7.7924558 -9.0038794 -29.98203) to (7.7924558 9.0038794 29.98203) with tilt (-0.039911539 0.038883975 -0.21192362) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014277 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032854081 estimated relative force accuracy = 9.8939089e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 22987 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0.31060441 -7.0790696 -37543.776 -38422.611 -35240.786 -643.18641 268.14724 2431.3476 -163.24722 -37052.826 -37920.169 -34779.952 -634.77564 264.64075 2399.5536 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788070 ave 788070 max 788070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788070 Ave neighs/atom = 521.21032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 215.1809630838273506 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7536873 -9.0038794 -29.98203) to (7.7536873 9.0038794 29.98203) with tilt (-0.039911539 0.038883975 -0.21192362) triclinic box = (-7.7536873 -8.959084 -29.98203) to (7.7536873 8.959084 29.98203) with tilt (-0.039911539 0.038883975 -0.21192362) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039911539 0.038883975 -0.21192362) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038883975 -0.21192362) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21192362) triclinic box = (-7.7536873 -8.959084 -29.832866) to (7.7536873 8.959084 29.832866) with tilt (-0.039712974 0.038690522 -0.21086927) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29040496 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003238987 estimated relative force accuracy = 9.7541131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 22987 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 22987 0 -7.0810141 -9.8136623 -51.75892 -592.52375 33.795466 -292.57724 1171.2025 -163.29207 -9.6853317 -51.082082 -584.77548 33.353532 -288.75128 1155.887 23000 0 -7.0810163 72.408718 79.573913 56.865524 1.3144309 -69.870179 69.213399 -163.29212 71.461848 78.533346 56.121909 1.2972424 -68.956505 68.308314 23004 0 -7.0810163 -2.7398938 -1.2854473 5.8078488 -0.75738725 -3.4506623 4.8688566 -163.29212 -2.704065 -1.2686379 5.7319011 -0.7474831 -3.4055389 4.8051878 Loop time of 0.894028 on 1 procs for 17 steps with 1512 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 = -163.292066501554 -163.292117406702 -163.292117406702 Force two-norm initial, final = 166.05391 1.6449523 Force max component initial, final = 141.39177 1.3852137 Final line search alpha, max atom move = 4.607369e-06 6.3821906e-06 Iterations, force evaluations = 17 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45712 | 0.45712 | 0.45712 | 0.0 | 51.13 Bond | 0.030133 | 0.030133 | 0.030133 | 0.0 | 3.37 Kspace | 0.15132 | 0.15132 | 0.15132 | 0.0 | 16.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.15 Output | 2.8674e-05 | 2.8674e-05 | 2.8674e-05 | 0.0 | 0.00 Modify | 0.00017951 | 0.00017951 | 0.00017951 | 0.0 | 0.02 Other | | 0.2539 | | | 28.40 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799902 ave 799902 max 799902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799902 Ave neighs/atom = 529.03571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407435 estimated relative force accuracy = 9.7594027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 23004 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23004 0.013961536 -7.0810163 -2.7445734 -1.6991314 5.8057665 -0.79650392 -3.4550596 4.8421214 -163.29212 -2.7086833 -1.6769123 5.729846 -0.78608825 -3.4098787 4.7788022 23138 0.00042430131 -7.0810184 -35.697389 -87.147701 -495.88976 45.498662 -223.37278 1071.3203 -163.29217 -35.230584 -86.008094 -489.40514 44.903688 -220.45179 1057.3109 Loop time of 2.97718 on 1 procs for 134 steps with 1512 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 = -163.292117389943 -163.292165870857 -163.29216543457 Force two-norm initial, final = 8.9391858 0.23009518 Force max component initial, final = 0.32196067 0.0097846207 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 134 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1397 | 2.1397 | 2.1397 | 0.0 | 71.87 Bond | 0.12614 | 0.12614 | 0.12614 | 0.0 | 4.24 Kspace | 0.7008 | 0.7008 | 0.7008 | 0.0 | 23.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063678 | 0.0063678 | 0.0063678 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00416 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799884 ave 799884 max 799884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799884 Ave neighs/atom = 529.02381 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 27 =========================== Changing box ... triclinic box = (-7.7149811 -8.9592592 -29.829555) to (7.7149811 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7149811 -8.9144629 -29.829555) to (7.7149811 8.9144629 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7149811 -8.9144629 -29.680407) to (7.7149811 8.9144629 29.680407) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7149811 -8.9144629 -29.680407) to (7.7149811 8.9144629 29.680407) with tilt (-0.03983126 0.031728575 -0.18721357) triclinic box = (-7.7149811 -8.9144629 -29.680407) to (7.7149811 8.9144629 29.680407) with tilt (-0.03983126 0.031569932 -0.18721357) triclinic box = (-7.7149811 -8.9144629 -29.680407) to (7.7149811 8.9144629 29.680407) with tilt (-0.03983126 0.031569932 -0.1862775) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29066199 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031947952 estimated relative force accuracy = 9.6210309e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.30996235 -7.0791391 38323.372 39119.559 34936.455 730.79702 -790.68285 -220.17385 -163.24883 37822.228 38608.003 34479.6 721.24059 -780.3433 -217.29469 Loop time of 7.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811644 ave 811644 max 811644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811644 Ave neighs/atom = 536.80159 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7169195 -8.9144629 -29.680407) to (7.7169195 8.9144629 29.680407) with tilt (-0.03983126 0.031569932 -0.1862775) triclinic box = (-7.7169195 -8.9167027 -29.680407) to (7.7169195 8.9167027 29.680407) with tilt (-0.03983126 0.031569932 -0.1862775) triclinic box = (-7.7169195 -8.9167027 -29.687865) to (7.7169195 8.9167027 29.687865) with tilt (-0.03983126 0.031569932 -0.1862775) triclinic box = (-7.7169195 -8.9167027 -29.687865) to (7.7169195 8.9167027 29.687865) with tilt (-0.039841268 0.031569932 -0.1862775) triclinic box = (-7.7169195 -8.9167027 -29.687865) to (7.7169195 8.9167027 29.687865) with tilt (-0.039841268 0.031577864 -0.1862775) triclinic box = (-7.7169195 -8.9167027 -29.687865) to (7.7169195 8.9167027 29.687865) with tilt (-0.039841268 0.031577864 -0.1863243) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29064882 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031970807 estimated relative force accuracy = 9.6279136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.29448051 -7.0793243 36385.227 37139.042 33145.822 696.35052 -762.10809 -154.82974 -163.2531 35909.427 36653.385 32712.383 687.24453 -752.14221 -152.80508 Loop time of 5.51e-07 on 1 procs for 0 steps with 1512 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 811008 ave 811008 max 811008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811008 Ave neighs/atom = 536.38095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7188579 -8.9167027 -29.687865) to (7.7188579 8.9167027 29.687865) with tilt (-0.039841268 0.031577864 -0.1863243) triclinic box = (-7.7188579 -8.9189425 -29.687865) to (7.7188579 8.9189425 29.687865) with tilt (-0.039841268 0.031577864 -0.1863243) triclinic box = (-7.7188579 -8.9189425 -29.695322) to (7.7188579 8.9189425 29.695322) with tilt (-0.039841268 0.031577864 -0.1863243) triclinic box = (-7.7188579 -8.9189425 -29.695322) to (7.7188579 8.9189425 29.695322) with tilt (-0.039851275 0.031577864 -0.1863243) triclinic box = (-7.7188579 -8.9189425 -29.695322) to (7.7188579 8.9189425 29.695322) with tilt (-0.039851275 0.031585797 -0.1863243) triclinic box = (-7.7188579 -8.9189425 -29.695322) to (7.7188579 8.9189425 29.695322) with tilt (-0.039851275 0.031585797 -0.18637111) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29063565 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00031993674 estimated relative force accuracy = 9.6348e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.27899411 -7.0795 34449.321 35160.606 31357.299 661.93053 -733.56413 -89.634741 -163.25715 33998.836 34700.821 30947.248 653.27464 -723.97151 -88.462612 Loop time of 5.9e-07 on 1 procs for 0 steps with 1512 atoms 169.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.9e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14776 ave 14776 max 14776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 810660 ave 810660 max 810660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 810660 Ave neighs/atom = 536.15079 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7207964 -8.9189425 -29.695322) to (7.7207964 8.9189425 29.695322) with tilt (-0.039851275 0.031585797 -0.18637111) triclinic box = (-7.7207964 -8.9211823 -29.695322) to (7.7207964 8.9211823 29.695322) with tilt (-0.039851275 0.031585797 -0.18637111) triclinic box = (-7.7207964 -8.9211823 -29.702779) to (7.7207964 8.9211823 29.702779) with tilt (-0.039851275 0.031585797 -0.18637111) triclinic box = (-7.7207964 -8.9211823 -29.702779) to (7.7207964 8.9211823 29.702779) with tilt (-0.039861283 0.031585797 -0.18637111) triclinic box = (-7.7207964 -8.9211823 -29.702779) to (7.7207964 8.9211823 29.702779) with tilt (-0.039861283 0.031593729 -0.18637111) triclinic box = (-7.7207964 -8.9211823 -29.702779) to (7.7207964 8.9211823 29.702779) with tilt (-0.039861283 0.031593729 -0.18641791) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29062248 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032016554 estimated relative force accuracy = 9.6416902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.26350921 -7.0796661 32515.438 33184.343 29570.755 627.49681 -704.99071 -24.508364 -163.26098 32090.242 32750.4 29184.066 619.2912 -695.77174 -24.187874 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809988 ave 809988 max 809988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809988 Ave neighs/atom = 535.70635 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7227348 -8.9211823 -29.702779) to (7.7227348 8.9211823 29.702779) with tilt (-0.039861283 0.031593729 -0.18641791) triclinic box = (-7.7227348 -8.9234221 -29.702779) to (7.7227348 8.9234221 29.702779) with tilt (-0.039861283 0.031593729 -0.18641791) triclinic box = (-7.7227348 -8.9234221 -29.710237) to (7.7227348 8.9234221 29.710237) with tilt (-0.039861283 0.031593729 -0.18641791) triclinic box = (-7.7227348 -8.9234221 -29.710237) to (7.7227348 8.9234221 29.710237) with tilt (-0.039871291 0.031593729 -0.18641791) triclinic box = (-7.7227348 -8.9234221 -29.710237) to (7.7227348 8.9234221 29.710237) with tilt (-0.039871291 0.031601661 -0.18641791) triclinic box = (-7.7227348 -8.9234221 -29.710237) to (7.7227348 8.9234221 29.710237) with tilt (-0.039871291 0.031601661 -0.18646471) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29060931 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032039447 estimated relative force accuracy = 9.6485842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.24802217 -7.0798225 30583.69 31210.162 27786.183 593.11261 -676.42593 40.55637 -163.26459 30183.755 30802.035 27422.831 585.35663 -667.58049 40.026025 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 809514 ave 809514 max 809514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 809514 Ave neighs/atom = 535.39286 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7246733 -8.9234221 -29.710237) to (7.7246733 8.9234221 29.710237) with tilt (-0.039871291 0.031601661 -0.18646471) triclinic box = (-7.7246733 -8.925662 -29.710237) to (7.7246733 8.925662 29.710237) with tilt (-0.039871291 0.031601661 -0.18646471) triclinic box = (-7.7246733 -8.925662 -29.717694) to (7.7246733 8.925662 29.717694) with tilt (-0.039871291 0.031601661 -0.18646471) triclinic box = (-7.7246733 -8.925662 -29.717694) to (7.7246733 8.925662 29.717694) with tilt (-0.039881299 0.031601661 -0.18646471) triclinic box = (-7.7246733 -8.925662 -29.717694) to (7.7246733 8.925662 29.717694) with tilt (-0.039881299 0.031609593 -0.18646471) triclinic box = (-7.7246733 -8.925662 -29.717694) to (7.7246733 8.925662 29.717694) with tilt (-0.039881299 0.031609593 -0.18651152) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29059615 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032062352 estimated relative force accuracy = 9.655482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.23253322 -7.0799695 28654.089 29238.103 26003.659 558.74963 -647.86774 105.54281 -163.26798 28279.387 28855.764 25663.616 551.44301 -639.39574 104.16266 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808686 ave 808686 max 808686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808686 Ave neighs/atom = 534.84524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7266117 -8.925662 -29.717694) to (7.7266117 8.925662 29.717694) with tilt (-0.039881299 0.031609593 -0.18651152) triclinic box = (-7.7266117 -8.9279018 -29.717694) to (7.7266117 8.9279018 29.717694) with tilt (-0.039881299 0.031609593 -0.18651152) triclinic box = (-7.7266117 -8.9279018 -29.725152) to (7.7266117 8.9279018 29.725152) with tilt (-0.039881299 0.031609593 -0.18651152) triclinic box = (-7.7266117 -8.9279018 -29.725152) to (7.7266117 8.9279018 29.725152) with tilt (-0.039891307 0.031609593 -0.18651152) triclinic box = (-7.7266117 -8.9279018 -29.725152) to (7.7266117 8.9279018 29.725152) with tilt (-0.039891307 0.031617525 -0.18651152) triclinic box = (-7.7266117 -8.9279018 -29.725152) to (7.7266117 8.9279018 29.725152) with tilt (-0.039891307 0.031617525 -0.18655832) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29058299 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032085269 estimated relative force accuracy = 9.6623835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.21704334 -7.080107 26726.652 27268.169 24223.048 524.39573 -619.3308 170.48617 -163.27115 26377.154 26911.591 23906.29 517.53835 -611.23198 168.25677 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14766 ave 14766 max 14766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 808110 ave 808110 max 808110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 808110 Ave neighs/atom = 534.46429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7285501 -8.9279018 -29.725152) to (7.7285501 8.9279018 29.725152) with tilt (-0.039891307 0.031617525 -0.18655832) triclinic box = (-7.7285501 -8.9301416 -29.725152) to (7.7285501 8.9301416 29.725152) with tilt (-0.039891307 0.031617525 -0.18655832) triclinic box = (-7.7285501 -8.9301416 -29.732609) to (7.7285501 8.9301416 29.732609) with tilt (-0.039891307 0.031617525 -0.18655832) triclinic box = (-7.7285501 -8.9301416 -29.732609) to (7.7285501 8.9301416 29.732609) with tilt (-0.039901315 0.031617525 -0.18655832) triclinic box = (-7.7285501 -8.9301416 -29.732609) to (7.7285501 8.9301416 29.732609) with tilt (-0.039901315 0.031625457 -0.18655832) triclinic box = (-7.7285501 -8.9301416 -29.732609) to (7.7285501 8.9301416 29.732609) with tilt (-0.039901315 0.031625457 -0.18660512) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29056983 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032108199 estimated relative force accuracy = 9.6692889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.20155166 -7.0802341 24801.442 25300.415 22444.55 490.06611 -590.96703 235.27824 -163.27408 24477.12 24969.568 22151.049 483.65764 -583.23911 232.20157 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14751 ave 14751 max 14751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 807498 ave 807498 max 807498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 807498 Ave neighs/atom = 534.05952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7304886 -8.9301416 -29.732609) to (7.7304886 8.9301416 29.732609) with tilt (-0.039901315 0.031625457 -0.18660512) triclinic box = (-7.7304886 -8.9323814 -29.732609) to (7.7304886 8.9323814 29.732609) with tilt (-0.039901315 0.031625457 -0.18660512) triclinic box = (-7.7304886 -8.9323814 -29.740066) to (7.7304886 8.9323814 29.740066) with tilt (-0.039901315 0.031625457 -0.18660512) triclinic box = (-7.7304886 -8.9323814 -29.740066) to (7.7304886 8.9323814 29.740066) with tilt (-0.039911323 0.031625457 -0.18660512) triclinic box = (-7.7304886 -8.9323814 -29.740066) to (7.7304886 8.9323814 29.740066) with tilt (-0.039911323 0.031633389 -0.18660512) triclinic box = (-7.7304886 -8.9323814 -29.740066) to (7.7304886 8.9323814 29.740066) with tilt (-0.039911323 0.031633389 -0.18665193) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29055667 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032131142 estimated relative force accuracy = 9.676198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.18605779 -7.0803523 22878.126 23334.934 20667.914 455.65624 -562.53112 300.03327 -163.2768 22578.954 23029.79 20397.645 449.69774 -555.17506 296.10982 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806856 ave 806856 max 806856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806856 Ave neighs/atom = 533.63492 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.732427 -8.9323814 -29.740066) to (7.732427 8.9323814 29.740066) with tilt (-0.039911323 0.031633389 -0.18665193) triclinic box = (-7.732427 -8.9346212 -29.740066) to (7.732427 8.9346212 29.740066) with tilt (-0.039911323 0.031633389 -0.18665193) triclinic box = (-7.732427 -8.9346212 -29.747524) to (7.732427 8.9346212 29.747524) with tilt (-0.039911323 0.031633389 -0.18665193) triclinic box = (-7.732427 -8.9346212 -29.747524) to (7.732427 8.9346212 29.747524) with tilt (-0.03992133 0.031633389 -0.18665193) triclinic box = (-7.732427 -8.9346212 -29.747524) to (7.732427 8.9346212 29.747524) with tilt (-0.03992133 0.031641322 -0.18665193) triclinic box = (-7.732427 -8.9346212 -29.747524) to (7.732427 8.9346212 29.747524) with tilt (-0.03992133 0.031641322 -0.18669873) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29054351 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032154097 estimated relative force accuracy = 9.6831109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.17056273 -7.0804603 20957.14 21371.442 18893.513 421.41423 -534.2371 364.63789 -163.27929 20683.089 21091.973 18646.448 415.90351 -527.25103 359.86962 Loop time of 7.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 806214 ave 806214 max 806214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 806214 Ave neighs/atom = 533.21032 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7343654 -8.9346212 -29.747524) to (7.7343654 8.9346212 29.747524) with tilt (-0.03992133 0.031641322 -0.18669873) triclinic box = (-7.7343654 -8.936861 -29.747524) to (7.7343654 8.936861 29.747524) with tilt (-0.03992133 0.031641322 -0.18669873) triclinic box = (-7.7343654 -8.936861 -29.754981) to (7.7343654 8.936861 29.754981) with tilt (-0.03992133 0.031641322 -0.18669873) triclinic box = (-7.7343654 -8.936861 -29.754981) to (7.7343654 8.936861 29.754981) with tilt (-0.039931338 0.031641322 -0.18669873) triclinic box = (-7.7343654 -8.936861 -29.754981) to (7.7343654 8.936861 29.754981) with tilt (-0.039931338 0.031649254 -0.18669873) triclinic box = (-7.7343654 -8.936861 -29.754981) to (7.7343654 8.936861 29.754981) with tilt (-0.039931338 0.031649254 -0.18674553) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29053036 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032177065 estimated relative force accuracy = 9.6900276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.15506635 -7.0805591 19038.304 19410.168 17120.851 387.05712 -505.90111 429.24643 -163.28157 18789.345 19156.346 16896.966 381.99568 -499.28557 423.63329 Loop time of 5.41e-07 on 1 procs for 0 steps with 1512 atoms 369.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.41e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805662 ave 805662 max 805662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805662 Ave neighs/atom = 532.84524 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7363039 -8.936861 -29.754981) to (7.7363039 8.936861 29.754981) with tilt (-0.039931338 0.031649254 -0.18674553) triclinic box = (-7.7363039 -8.9391009 -29.754981) to (7.7363039 8.9391009 29.754981) with tilt (-0.039931338 0.031649254 -0.18674553) triclinic box = (-7.7363039 -8.9391009 -29.762439) to (7.7363039 8.9391009 29.762439) with tilt (-0.039931338 0.031649254 -0.18674553) triclinic box = (-7.7363039 -8.9391009 -29.762439) to (7.7363039 8.9391009 29.762439) with tilt (-0.039941346 0.031649254 -0.18674553) triclinic box = (-7.7363039 -8.9391009 -29.762439) to (7.7363039 8.9391009 29.762439) with tilt (-0.039941346 0.031657186 -0.18674553) triclinic box = (-7.7363039 -8.9391009 -29.762439) to (7.7363039 8.9391009 29.762439) with tilt (-0.039941346 0.031657186 -0.18679234) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29051721 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032200045 estimated relative force accuracy = 9.6969481e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.13956703 -7.0806478 17121.549 17451.163 15350.275 352.7004 -477.48735 493.71506 -163.28362 16897.655 17222.958 15149.543 348.08823 -471.24337 487.25888 Loop time of 5.31e-07 on 1 procs for 0 steps with 1512 atoms 188.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.31e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 805164 ave 805164 max 805164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805164 Ave neighs/atom = 532.51587 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7382423 -8.9391009 -29.762439) to (7.7382423 8.9391009 29.762439) with tilt (-0.039941346 0.031657186 -0.18679234) triclinic box = (-7.7382423 -8.9413407 -29.762439) to (7.7382423 8.9413407 29.762439) with tilt (-0.039941346 0.031657186 -0.18679234) triclinic box = (-7.7382423 -8.9413407 -29.769896) to (7.7382423 8.9413407 29.769896) with tilt (-0.039941346 0.031657186 -0.18679234) triclinic box = (-7.7382423 -8.9413407 -29.769896) to (7.7382423 8.9413407 29.769896) with tilt (-0.039951354 0.031657186 -0.18679234) triclinic box = (-7.7382423 -8.9413407 -29.769896) to (7.7382423 8.9413407 29.769896) with tilt (-0.039951354 0.031665118 -0.18679234) triclinic box = (-7.7382423 -8.9413407 -29.769896) to (7.7382423 8.9413407 29.769896) with tilt (-0.039951354 0.031665118 -0.18683914) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29050406 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032223038 estimated relative force accuracy = 9.7038723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.12406357 -7.0807269 15206.815 15494.196 13581.963 318.42778 -449.15542 558.11625 -163.28544 15007.959 15291.582 13404.356 314.26378 -443.28194 550.81791 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 804636 ave 804636 max 804636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 804636 Ave neighs/atom = 532.16667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7401808 -8.9413407 -29.769896) to (7.7401808 8.9413407 29.769896) with tilt (-0.039951354 0.031665118 -0.18683914) triclinic box = (-7.7401808 -8.9435805 -29.769896) to (7.7401808 8.9435805 29.769896) with tilt (-0.039951354 0.031665118 -0.18683914) triclinic box = (-7.7401808 -8.9435805 -29.777353) to (7.7401808 8.9435805 29.777353) with tilt (-0.039951354 0.031665118 -0.18683914) triclinic box = (-7.7401808 -8.9435805 -29.777353) to (7.7401808 8.9435805 29.777353) with tilt (-0.039961362 0.031665118 -0.18683914) triclinic box = (-7.7401808 -8.9435805 -29.777353) to (7.7401808 8.9435805 29.777353) with tilt (-0.039961362 0.03167305 -0.18683914) triclinic box = (-7.7401808 -8.9435805 -29.777353) to (7.7401808 8.9435805 29.777353) with tilt (-0.039961362 0.03167305 -0.18688594) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29049091 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032246044 estimated relative force accuracy = 9.7108004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.10856436 -7.0807971 13293.904 13539.212 11815.343 284.26122 -420.87553 622.45814 -163.28706 13120.063 13362.164 11660.837 280.54401 -415.37185 614.31842 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803904 ave 803904 max 803904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803904 Ave neighs/atom = 531.68254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7421192 -8.9435805 -29.777353) to (7.7421192 8.9435805 29.777353) with tilt (-0.039961362 0.03167305 -0.18688594) triclinic box = (-7.7421192 -8.9458203 -29.777353) to (7.7421192 8.9458203 29.777353) with tilt (-0.039961362 0.03167305 -0.18688594) triclinic box = (-7.7421192 -8.9458203 -29.784811) to (7.7421192 8.9458203 29.784811) with tilt (-0.039961362 0.03167305 -0.18688594) triclinic box = (-7.7421192 -8.9458203 -29.784811) to (7.7421192 8.9458203 29.784811) with tilt (-0.03997137 0.03167305 -0.18688594) triclinic box = (-7.7421192 -8.9458203 -29.784811) to (7.7421192 8.9458203 29.784811) with tilt (-0.03997137 0.031680982 -0.18688594) triclinic box = (-7.7421192 -8.9458203 -29.784811) to (7.7421192 8.9458203 29.784811) with tilt (-0.03997137 0.031680982 -0.18693275) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29047777 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032269062 estimated relative force accuracy = 9.7177322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.093060989 -7.0808573 11383.134 11586.325 10050.635 250.14942 -392.54488 686.84623 -163.28845 11234.28 11434.814 9919.2052 246.87829 -387.41167 677.86453 Loop time of 6.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 803082 ave 803082 max 803082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 803082 Ave neighs/atom = 531.13889 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7440576 -8.9458203 -29.784811) to (7.7440576 8.9458203 29.784811) with tilt (-0.03997137 0.031680982 -0.18693275) triclinic box = (-7.7440576 -8.9480601 -29.784811) to (7.7440576 8.9480601 29.784811) with tilt (-0.03997137 0.031680982 -0.18693275) triclinic box = (-7.7440576 -8.9480601 -29.792268) to (7.7440576 8.9480601 29.792268) with tilt (-0.03997137 0.031680982 -0.18693275) triclinic box = (-7.7440576 -8.9480601 -29.792268) to (7.7440576 8.9480601 29.792268) with tilt (-0.039981377 0.031680982 -0.18693275) triclinic box = (-7.7440576 -8.9480601 -29.792268) to (7.7440576 8.9480601 29.792268) with tilt (-0.039981377 0.031688914 -0.18693275) triclinic box = (-7.7440576 -8.9480601 -29.792268) to (7.7440576 8.9480601 29.792268) with tilt (-0.039981377 0.031688914 -0.18697955) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29046462 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032292093 estimated relative force accuracy = 9.7246678e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.077554984 -7.0809081 9474.6582 9635.6795 8287.9987 215.94298 -364.29575 751.24931 -163.28962 9350.7606 9509.6763 8179.6188 213.11915 -359.53195 741.42542 Loop time of 6.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 802368 ave 802368 max 802368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802368 Ave neighs/atom = 530.66667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7459961 -8.9480601 -29.792268) to (7.7459961 8.9480601 29.792268) with tilt (-0.039981377 0.031688914 -0.18697955) triclinic box = (-7.7459961 -8.9502999 -29.792268) to (7.7459961 8.9502999 29.792268) with tilt (-0.039981377 0.031688914 -0.18697955) triclinic box = (-7.7459961 -8.9502999 -29.799725) to (7.7459961 8.9502999 29.799725) with tilt (-0.039981377 0.031688914 -0.18697955) triclinic box = (-7.7459961 -8.9502999 -29.799725) to (7.7459961 8.9502999 29.799725) with tilt (-0.039991385 0.031688914 -0.18697955) triclinic box = (-7.7459961 -8.9502999 -29.799725) to (7.7459961 8.9502999 29.799725) with tilt (-0.039991385 0.031696847 -0.18697955) triclinic box = (-7.7459961 -8.9502999 -29.799725) to (7.7459961 8.9502999 29.799725) with tilt (-0.039991385 0.031696847 -0.18702635) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29045148 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032315136 estimated relative force accuracy = 9.7316072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.06204854 -7.0809493 7568.3053 7686.8832 6527.3109 181.87318 -335.94764 815.4221 -163.29057 7469.3366 7586.3639 6441.955 179.49487 -331.55454 804.75904 Loop time of 5.61e-07 on 1 procs for 0 steps with 1512 atoms 178.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801858 ave 801858 max 801858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801858 Ave neighs/atom = 530.32937 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7479345 -8.9502999 -29.799725) to (7.7479345 8.9502999 29.799725) with tilt (-0.039991385 0.031696847 -0.18702635) triclinic box = (-7.7479345 -8.9525397 -29.799725) to (7.7479345 8.9525397 29.799725) with tilt (-0.039991385 0.031696847 -0.18702635) triclinic box = (-7.7479345 -8.9525397 -29.807183) to (7.7479345 8.9525397 29.807183) with tilt (-0.039991385 0.031696847 -0.18702635) triclinic box = (-7.7479345 -8.9525397 -29.807183) to (7.7479345 8.9525397 29.807183) with tilt (-0.040001393 0.031696847 -0.18702635) triclinic box = (-7.7479345 -8.9525397 -29.807183) to (7.7479345 8.9525397 29.807183) with tilt (-0.040001393 0.031704779 -0.18702635) triclinic box = (-7.7479345 -8.9525397 -29.807183) to (7.7479345 8.9525397 29.807183) with tilt (-0.040001393 0.031704779 -0.18707316) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29043834 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032338192 estimated relative force accuracy = 9.7385504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.046542299 -7.0809807 5664.2825 5740.3756 4768.7525 147.77811 -307.79264 879.50641 -163.2913 5590.2121 5665.3102 4706.3928 145.84565 -303.76772 868.00534 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801402 ave 801402 max 801402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801402 Ave neighs/atom = 530.02778 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7498729 -8.9525397 -29.807183) to (7.7498729 8.9525397 29.807183) with tilt (-0.040001393 0.031704779 -0.18707316) triclinic box = (-7.7498729 -8.9547796 -29.807183) to (7.7498729 8.9547796 29.807183) with tilt (-0.040001393 0.031704779 -0.18707316) triclinic box = (-7.7498729 -8.9547796 -29.81464) to (7.7498729 8.9547796 29.81464) with tilt (-0.040001393 0.031704779 -0.18707316) triclinic box = (-7.7498729 -8.9547796 -29.81464) to (7.7498729 8.9547796 29.81464) with tilt (-0.040011401 0.031704779 -0.18707316) triclinic box = (-7.7498729 -8.9547796 -29.81464) to (7.7498729 8.9547796 29.81464) with tilt (-0.040011401 0.031712711 -0.18707316) triclinic box = (-7.7498729 -8.9547796 -29.81464) to (7.7498729 8.9547796 29.81464) with tilt (-0.040011401 0.031712711 -0.18711996) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29042521 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003236126 estimated relative force accuracy = 9.7454974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.031032137 -7.0810025 3762.415 3795.8879 3012.0351 113.63779 -279.68134 943.4466 -163.2918 3713.2149 3746.2501 2972.6476 112.15177 -276.02402 931.1094 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 801054 ave 801054 max 801054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801054 Ave neighs/atom = 529.79762 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7518114 -8.9547796 -29.81464) to (7.7518114 8.9547796 29.81464) with tilt (-0.040011401 0.031712711 -0.18711996) triclinic box = (-7.7518114 -8.9570194 -29.81464) to (7.7518114 8.9570194 29.81464) with tilt (-0.040011401 0.031712711 -0.18711996) triclinic box = (-7.7518114 -8.9570194 -29.822098) to (7.7518114 8.9570194 29.822098) with tilt (-0.040011401 0.031712711 -0.18711996) triclinic box = (-7.7518114 -8.9570194 -29.822098) to (7.7518114 8.9570194 29.822098) with tilt (-0.040021409 0.031712711 -0.18711996) triclinic box = (-7.7518114 -8.9570194 -29.822098) to (7.7518114 8.9570194 29.822098) with tilt (-0.040021409 0.031720643 -0.18711996) triclinic box = (-7.7518114 -8.9570194 -29.822098) to (7.7518114 8.9570194 29.822098) with tilt (-0.040021409 0.031720643 -0.18716676) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29041207 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032384341 estimated relative force accuracy = 9.7524482e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.015520565 -7.0810154 1862.4274 1853.2748 1257.0756 79.518236 -251.50545 1007.391 -163.2921 1838.0729 1829.04 1240.6371 78.478397 -248.21658 994.21758 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14739 ave 14739 max 14739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 800418 ave 800418 max 800418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800418 Ave neighs/atom = 529.37698 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7537498 -8.9570194 -29.822098) to (7.7537498 8.9570194 29.822098) with tilt (-0.040021409 0.031720643 -0.18716676) triclinic box = (-7.7537498 -8.9592592 -29.822098) to (7.7537498 8.9592592 29.822098) with tilt (-0.040021409 0.031720643 -0.18716676) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040021409 0.031720643 -0.18716676) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031720643 -0.18716676) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18716676) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407435 estimated relative force accuracy = 9.7594027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.00042430131 -7.0810184 -35.697389 -87.147701 -495.88976 45.498662 -223.37278 1071.3203 -163.29217 -35.230584 -86.008094 -489.40514 44.903688 -220.45179 1057.3109 Loop time of 5.71e-07 on 1 procs for 0 steps with 1512 atoms 350.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.71e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799938 ave 799938 max 799938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799938 Ave neighs/atom = 529.05952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7556883 -8.9592592 -29.829555) to (7.7556883 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7556883 -8.961499 -29.829555) to (7.7556883 8.961499 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7556883 -8.961499 -29.837012) to (7.7556883 8.961499 29.837012) with tilt (-0.040031417 0.031728575 -0.18721357) triclinic box = (-7.7556883 -8.961499 -29.837012) to (7.7556883 8.961499 29.837012) with tilt (-0.040041425 0.031728575 -0.18721357) triclinic box = (-7.7556883 -8.961499 -29.837012) to (7.7556883 8.961499 29.837012) with tilt (-0.040041425 0.031736507 -0.18721357) triclinic box = (-7.7556883 -8.961499 -29.837012) to (7.7556883 8.961499 29.837012) with tilt (-0.040041425 0.031736507 -0.18726037) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29038581 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032430541 estimated relative force accuracy = 9.766361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.015525938 -7.0810118 -1931.825 -2025.4376 -2246.7873 11.579707 -195.33006 1135.0831 -163.29201 -1906.563 -1998.9515 -2217.4067 11.428282 -192.77578 1120.2399 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799470 ave 799470 max 799470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799470 Ave neighs/atom = 528.75 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7576267 -8.961499 -29.837012) to (7.7576267 8.961499 29.837012) with tilt (-0.040041425 0.031736507 -0.18726037) triclinic box = (-7.7576267 -8.9637388 -29.837012) to (7.7576267 8.9637388 29.837012) with tilt (-0.040041425 0.031736507 -0.18726037) triclinic box = (-7.7576267 -8.9637388 -29.84447) to (7.7576267 8.9637388 29.84447) with tilt (-0.040041425 0.031736507 -0.18726037) triclinic box = (-7.7576267 -8.9637388 -29.84447) to (7.7576267 8.9637388 29.84447) with tilt (-0.040051432 0.031736507 -0.18726037) triclinic box = (-7.7576267 -8.9637388 -29.84447) to (7.7576267 8.9637388 29.84447) with tilt (-0.040051432 0.031744439 -0.18726037) triclinic box = (-7.7576267 -8.9637388 -29.84447) to (7.7576267 8.9637388 29.84447) with tilt (-0.040051432 0.031744439 -0.18730717) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29037268 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003245366 estimated relative force accuracy = 9.7733232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.031043113 -7.0809957 -3825.938 -3961.4966 -3995.7383 -22.255657 -167.22627 1198.8466 -163.29164 -3775.9072 -3909.6931 -3943.4871 -21.964626 -165.0395 1183.1696 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798966 ave 798966 max 798966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798966 Ave neighs/atom = 528.41667 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7595651 -8.9637388 -29.84447) to (7.7595651 8.9637388 29.84447) with tilt (-0.040051432 0.031744439 -0.18730717) triclinic box = (-7.7595651 -8.9659786 -29.84447) to (7.7595651 8.9659786 29.84447) with tilt (-0.040051432 0.031744439 -0.18730717) triclinic box = (-7.7595651 -8.9659786 -29.851927) to (7.7595651 8.9659786 29.851927) with tilt (-0.040051432 0.031744439 -0.18730717) triclinic box = (-7.7595651 -8.9659786 -29.851927) to (7.7595651 8.9659786 29.851927) with tilt (-0.04006144 0.031744439 -0.18730717) triclinic box = (-7.7595651 -8.9659786 -29.851927) to (7.7595651 8.9659786 29.851927) with tilt (-0.04006144 0.031752372 -0.18730717) triclinic box = (-7.7595651 -8.9659786 -29.851927) to (7.7595651 8.9659786 29.851927) with tilt (-0.04006144 0.031752372 -0.18735398) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29035955 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032476791 estimated relative force accuracy = 9.7802891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.04656132 -7.0809701 -5718.0235 -5895.7788 -5742.6979 -56.179608 -139.12814 1262.5071 -163.29105 -5643.2504 -5818.6813 -5667.6022 -55.444962 -137.3088 1245.9976 Loop time of 6.12e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 798336 ave 798336 max 798336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 798336 Ave neighs/atom = 528 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7615036 -8.9659786 -29.851927) to (7.7615036 8.9659786 29.851927) with tilt (-0.04006144 0.031752372 -0.18735398) triclinic box = (-7.7615036 -8.9682184 -29.851927) to (7.7615036 8.9682184 29.851927) with tilt (-0.04006144 0.031752372 -0.18735398) triclinic box = (-7.7615036 -8.9682184 -29.859385) to (7.7615036 8.9682184 29.859385) with tilt (-0.04006144 0.031752372 -0.18735398) triclinic box = (-7.7615036 -8.9682184 -29.859385) to (7.7615036 8.9682184 29.859385) with tilt (-0.040071448 0.031752372 -0.18735398) triclinic box = (-7.7615036 -8.9682184 -29.859385) to (7.7615036 8.9682184 29.859385) with tilt (-0.040071448 0.031760304 -0.18735398) triclinic box = (-7.7615036 -8.9682184 -29.859385) to (7.7615036 8.9682184 29.859385) with tilt (-0.040071448 0.031760304 -0.18740078) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29034643 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032499935 estimated relative force accuracy = 9.7872588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.062080739 -7.0809353 -7608.1489 -7827.8926 -7487.932 -89.995911 -111.0265 1326.1117 -163.29025 -7508.6591 -7725.5293 -7390.0144 -88.819058 -109.57464 1308.7705 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797649 ave 797649 max 797649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797649 Ave neighs/atom = 527.54563 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.763442 -8.9682184 -29.859385) to (7.763442 8.9682184 29.859385) with tilt (-0.040071448 0.031760304 -0.18740078) triclinic box = (-7.763442 -8.9704583 -29.859385) to (7.763442 8.9704583 29.859385) with tilt (-0.040071448 0.031760304 -0.18740078) triclinic box = (-7.763442 -8.9704583 -29.866842) to (7.763442 8.9704583 29.866842) with tilt (-0.040071448 0.031760304 -0.18740078) triclinic box = (-7.763442 -8.9704583 -29.866842) to (7.763442 8.9704583 29.866842) with tilt (-0.040081456 0.031760304 -0.18740078) triclinic box = (-7.763442 -8.9704583 -29.866842) to (7.763442 8.9704583 29.866842) with tilt (-0.040081456 0.031768236 -0.18740078) triclinic box = (-7.763442 -8.9704583 -29.866842) to (7.763442 8.9704583 29.866842) with tilt (-0.040081456 0.031768236 -0.18744758) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29033331 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032523091 estimated relative force accuracy = 9.7942323e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.077602326 -7.0808904 -9496.014 -9757.7902 -9231.182 -123.69522 -82.979647 1389.6944 -163.28921 -9371.8371 -9630.1902 -9110.4683 -122.07769 -81.894544 1371.5217 Loop time of 5.72e-07 on 1 procs for 0 steps with 1512 atoms 174.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.72e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 797106 ave 797106 max 797106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 797106 Ave neighs/atom = 527.18651 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7653804 -8.9704583 -29.866842) to (7.7653804 8.9704583 29.866842) with tilt (-0.040081456 0.031768236 -0.18744758) triclinic box = (-7.7653804 -8.9726981 -29.866842) to (7.7653804 8.9726981 29.866842) with tilt (-0.040081456 0.031768236 -0.18744758) triclinic box = (-7.7653804 -8.9726981 -29.874299) to (7.7653804 8.9726981 29.874299) with tilt (-0.040081456 0.031768236 -0.18744758) triclinic box = (-7.7653804 -8.9726981 -29.874299) to (7.7653804 8.9726981 29.874299) with tilt (-0.040091464 0.031768236 -0.18744758) triclinic box = (-7.7653804 -8.9726981 -29.874299) to (7.7653804 8.9726981 29.874299) with tilt (-0.040091464 0.031776168 -0.18744758) triclinic box = (-7.7653804 -8.9726981 -29.874299) to (7.7653804 8.9726981 29.874299) with tilt (-0.040091464 0.031776168 -0.18749439) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29032019 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003254626 estimated relative force accuracy = 9.8012096e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.093124762 -7.0808363 -11381.913 -11685.772 -10972.491 -157.50306 -54.875403 1453.1594 -163.28797 -11233.075 -11532.96 -10829.006 -155.44343 -54.157812 1434.1568 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796782 ave 796782 max 796782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796782 Ave neighs/atom = 526.97222 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7673189 -8.9726981 -29.874299) to (7.7673189 8.9726981 29.874299) with tilt (-0.040091464 0.031776168 -0.18749439) triclinic box = (-7.7673189 -8.9749379 -29.874299) to (7.7673189 8.9749379 29.874299) with tilt (-0.040091464 0.031776168 -0.18749439) triclinic box = (-7.7673189 -8.9749379 -29.881757) to (7.7673189 8.9749379 29.881757) with tilt (-0.040091464 0.031776168 -0.18749439) triclinic box = (-7.7673189 -8.9749379 -29.881757) to (7.7673189 8.9749379 29.881757) with tilt (-0.040101472 0.031776168 -0.18749439) triclinic box = (-7.7673189 -8.9749379 -29.881757) to (7.7673189 8.9749379 29.881757) with tilt (-0.040101472 0.0317841 -0.18749439) triclinic box = (-7.7673189 -8.9749379 -29.881757) to (7.7673189 8.9749379 29.881757) with tilt (-0.040101472 0.0317841 -0.18754119) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29030707 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032569442 estimated relative force accuracy = 9.8081906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.10864914 -7.0807727 -13265.878 -13611.72 -12711.876 -191.33265 -26.815727 1516.6129 -163.2865 -13092.404 -13433.723 -12545.646 -188.83065 -26.465065 1496.7806 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 796344 ave 796344 max 796344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 796344 Ave neighs/atom = 526.68254 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7692573 -8.9749379 -29.881757) to (7.7692573 8.9749379 29.881757) with tilt (-0.040101472 0.0317841 -0.18754119) triclinic box = (-7.7692573 -8.9771777 -29.881757) to (7.7692573 8.9771777 29.881757) with tilt (-0.040101472 0.0317841 -0.18754119) triclinic box = (-7.7692573 -8.9771777 -29.889214) to (7.7692573 8.9771777 29.889214) with tilt (-0.040101472 0.0317841 -0.18754119) triclinic box = (-7.7692573 -8.9771777 -29.889214) to (7.7692573 8.9771777 29.889214) with tilt (-0.04011148 0.0317841 -0.18754119) triclinic box = (-7.7692573 -8.9771777 -29.889214) to (7.7692573 8.9771777 29.889214) with tilt (-0.04011148 0.031792032 -0.18754119) triclinic box = (-7.7692573 -8.9771777 -29.889214) to (7.7692573 8.9771777 29.889214) with tilt (-0.04011148 0.031792032 -0.18758799) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29029395 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032592636 estimated relative force accuracy = 9.8151755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.12417426 -7.0806994 -15147.757 -15535.596 -14449.198 -225.10239 1.1738251 1579.9565 -163.28481 -14949.674 -15332.441 -14260.25 -222.15879 1.1584753 1559.2959 Loop time of 6.41e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795864 ave 795864 max 795864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795864 Ave neighs/atom = 526.36508 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7711958 -8.9771777 -29.889214) to (7.7711958 8.9771777 29.889214) with tilt (-0.04011148 0.031792032 -0.18758799) triclinic box = (-7.7711958 -8.9794175 -29.889214) to (7.7711958 8.9794175 29.889214) with tilt (-0.04011148 0.031792032 -0.18758799) triclinic box = (-7.7711958 -8.9794175 -29.896672) to (7.7711958 8.9794175 29.896672) with tilt (-0.04011148 0.031792032 -0.18758799) triclinic box = (-7.7711958 -8.9794175 -29.896672) to (7.7711958 8.9794175 29.896672) with tilt (-0.040121487 0.031792032 -0.18758799) triclinic box = (-7.7711958 -8.9794175 -29.896672) to (7.7711958 8.9794175 29.896672) with tilt (-0.040121487 0.031799964 -0.18758799) triclinic box = (-7.7711958 -8.9794175 -29.896672) to (7.7711958 8.9794175 29.896672) with tilt (-0.040121487 0.031799964 -0.1876348) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29028084 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032615843 estimated relative force accuracy = 9.8221642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.13970295 -7.0806166 -17027.719 -17457.443 -16184.569 -258.91304 29.104073 1643.2308 -163.2829 -16805.052 -17229.157 -15972.928 -255.52731 28.723486 1621.7427 Loop time of 8.02e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 795198 ave 795198 max 795198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 795198 Ave neighs/atom = 525.9246 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7731342 -8.9794175 -29.896672) to (7.7731342 8.9794175 29.896672) with tilt (-0.040121487 0.031799964 -0.1876348) triclinic box = (-7.7731342 -8.9816573 -29.896672) to (7.7731342 8.9816573 29.896672) with tilt (-0.040121487 0.031799964 -0.1876348) triclinic box = (-7.7731342 -8.9816573 -29.904129) to (7.7731342 8.9816573 29.904129) with tilt (-0.040121487 0.031799964 -0.1876348) triclinic box = (-7.7731342 -8.9816573 -29.904129) to (7.7731342 8.9816573 29.904129) with tilt (-0.040131495 0.031799964 -0.1876348) triclinic box = (-7.7731342 -8.9816573 -29.904129) to (7.7731342 8.9816573 29.904129) with tilt (-0.040131495 0.031807897 -0.1876348) triclinic box = (-7.7731342 -8.9816573 -29.904129) to (7.7731342 8.9816573 29.904129) with tilt (-0.040131495 0.031807897 -0.1876816) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29026773 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032639062 estimated relative force accuracy = 9.8291566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.15523248 -7.080524 -18905.507 -19377.228 -17918.11 -292.66379 57.12264 1706.4781 -163.28076 -18658.285 -19123.837 -17683.799 -288.83671 56.375663 1684.163 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14706 ave 14706 max 14706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794682 ave 794682 max 794682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794682 Ave neighs/atom = 525.58333 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7750726 -8.9816573 -29.904129) to (7.7750726 8.9816573 29.904129) with tilt (-0.040131495 0.031807897 -0.1876816) triclinic box = (-7.7750726 -8.9838971 -29.904129) to (7.7750726 8.9838971 29.904129) with tilt (-0.040131495 0.031807897 -0.1876816) triclinic box = (-7.7750726 -8.9838971 -29.911586) to (7.7750726 8.9838971 29.911586) with tilt (-0.040131495 0.031807897 -0.1876816) triclinic box = (-7.7750726 -8.9838971 -29.911586) to (7.7750726 8.9838971 29.911586) with tilt (-0.040141503 0.031807897 -0.1876816) triclinic box = (-7.7750726 -8.9838971 -29.911586) to (7.7750726 8.9838971 29.911586) with tilt (-0.040141503 0.031815829 -0.1876816) triclinic box = (-7.7750726 -8.9838971 -29.911586) to (7.7750726 8.9838971 29.911586) with tilt (-0.040141503 0.031815829 -0.18772841) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29025462 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032662294 estimated relative force accuracy = 9.8361528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.17076188 -7.0804223 -20781.227 -21295.044 -19649.832 -326.3999 85.073876 1769.5943 -163.27842 -20509.476 -21016.575 -19392.876 -322.13165 83.961388 1746.4538 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 atoms 344.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.81e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 794070 ave 794070 max 794070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 794070 Ave neighs/atom = 525.17857 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7770111 -8.9838971 -29.911586) to (7.7770111 8.9838971 29.911586) with tilt (-0.040141503 0.031815829 -0.18772841) triclinic box = (-7.7770111 -8.986137 -29.911586) to (7.7770111 8.986137 29.911586) with tilt (-0.040141503 0.031815829 -0.18772841) triclinic box = (-7.7770111 -8.986137 -29.919044) to (7.7770111 8.986137 29.919044) with tilt (-0.040141503 0.031815829 -0.18772841) triclinic box = (-7.7770111 -8.986137 -29.919044) to (7.7770111 8.986137 29.919044) with tilt (-0.040151511 0.031815829 -0.18772841) triclinic box = (-7.7770111 -8.986137 -29.919044) to (7.7770111 8.986137 29.919044) with tilt (-0.040151511 0.031823761 -0.18772841) triclinic box = (-7.7770111 -8.986137 -29.919044) to (7.7770111 8.986137 29.919044) with tilt (-0.040151511 0.031823761 -0.18777521) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29024151 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032685539 estimated relative force accuracy = 9.8431529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.18629483 -7.0803105 -22655.004 -23210.775 -21379.603 -360.29856 112.92397 1832.5863 -163.27584 -22358.75 -22907.254 -21100.027 -355.58703 111.44729 1808.622 Loop time of 6.42e-07 on 1 procs for 0 steps with 1512 atoms 311.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.42e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14701 ave 14701 max 14701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 793518 ave 793518 max 793518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 793518 Ave neighs/atom = 524.81349 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7789495 -8.986137 -29.919044) to (7.7789495 8.986137 29.919044) with tilt (-0.040151511 0.031823761 -0.18777521) triclinic box = (-7.7789495 -8.9883768 -29.919044) to (7.7789495 8.9883768 29.919044) with tilt (-0.040151511 0.031823761 -0.18777521) triclinic box = (-7.7789495 -8.9883768 -29.926501) to (7.7789495 8.9883768 29.926501) with tilt (-0.040151511 0.031823761 -0.18777521) triclinic box = (-7.7789495 -8.9883768 -29.926501) to (7.7789495 8.9883768 29.926501) with tilt (-0.040161519 0.031823761 -0.18777521) triclinic box = (-7.7789495 -8.9883768 -29.926501) to (7.7789495 8.9883768 29.926501) with tilt (-0.040161519 0.031831693 -0.18777521) triclinic box = (-7.7789495 -8.9883768 -29.926501) to (7.7789495 8.9883768 29.926501) with tilt (-0.040161519 0.031831693 -0.18782201) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902284 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032708796 estimated relative force accuracy = 9.8501567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.2018284 -7.0801898 -24526.882 -25124.703 -23107.525 -394.07644 140.79348 1895.5097 -163.27306 -24206.15 -24796.154 -22805.355 -388.9232 138.95236 1870.7226 Loop time of 5.81e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792888 ave 792888 max 792888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792888 Ave neighs/atom = 524.39683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7808879 -8.9883768 -29.926501) to (7.7808879 8.9883768 29.926501) with tilt (-0.040161519 0.031831693 -0.18782201) triclinic box = (-7.7808879 -8.9906166 -29.926501) to (7.7808879 8.9906166 29.926501) with tilt (-0.040161519 0.031831693 -0.18782201) triclinic box = (-7.7808879 -8.9906166 -29.933958) to (7.7808879 8.9906166 29.933958) with tilt (-0.040161519 0.031831693 -0.18782201) triclinic box = (-7.7808879 -8.9906166 -29.933958) to (7.7808879 8.9906166 29.933958) with tilt (-0.040171527 0.031831693 -0.18782201) triclinic box = (-7.7808879 -8.9906166 -29.933958) to (7.7808879 8.9906166 29.933958) with tilt (-0.040171527 0.031839625 -0.18782201) triclinic box = (-7.7808879 -8.9906166 -29.933958) to (7.7808879 8.9906166 29.933958) with tilt (-0.040171527 0.031839625 -0.18786882) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902153 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032732065 estimated relative force accuracy = 9.8571643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.21736376 -7.0800594 -26396.774 -27036.491 -24833.515 -427.84926 168.62216 1958.3826 -163.27005 -26051.59 -26682.942 -24508.774 -422.25439 166.41714 1932.7734 Loop time of 4.51e-07 on 1 procs for 0 steps with 1512 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 792234 ave 792234 max 792234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792234 Ave neighs/atom = 523.96429 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7828264 -8.9906166 -29.933958) to (7.7828264 8.9906166 29.933958) with tilt (-0.040171527 0.031839625 -0.18786882) triclinic box = (-7.7828264 -8.9928564 -29.933958) to (7.7828264 8.9928564 29.933958) with tilt (-0.040171527 0.031839625 -0.18786882) triclinic box = (-7.7828264 -8.9928564 -29.941416) to (7.7828264 8.9928564 29.941416) with tilt (-0.040171527 0.031839625 -0.18786882) triclinic box = (-7.7828264 -8.9928564 -29.941416) to (7.7828264 8.9928564 29.941416) with tilt (-0.040181535 0.031839625 -0.18786882) triclinic box = (-7.7828264 -8.9928564 -29.941416) to (7.7828264 8.9928564 29.941416) with tilt (-0.040181535 0.031847557 -0.18786882) triclinic box = (-7.7828264 -8.9928564 -29.941416) to (7.7828264 8.9928564 29.941416) with tilt (-0.040181535 0.031847557 -0.18791562) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2902022 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032755348 estimated relative force accuracy = 9.8641757e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.23290073 -7.0799197 -28264.618 -28946.184 -26557.652 -461.59249 196.4108 2021.1891 -163.26683 -27895.009 -28567.663 -26210.365 -455.55637 193.84239 1994.7586 Loop time of 6.21e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 791754 ave 791754 max 791754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791754 Ave neighs/atom = 523.64683 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7847648 -8.9928564 -29.941416) to (7.7847648 8.9928564 29.941416) with tilt (-0.040181535 0.031847557 -0.18791562) triclinic box = (-7.7847648 -8.9950962 -29.941416) to (7.7847648 8.9950962 29.941416) with tilt (-0.040181535 0.031847557 -0.18791562) triclinic box = (-7.7847648 -8.9950962 -29.948873) to (7.7847648 8.9950962 29.948873) with tilt (-0.040181535 0.031847557 -0.18791562) triclinic box = (-7.7847648 -8.9950962 -29.948873) to (7.7847648 8.9950962 29.948873) with tilt (-0.040191542 0.031847557 -0.18791562) triclinic box = (-7.7847648 -8.9950962 -29.948873) to (7.7847648 8.9950962 29.948873) with tilt (-0.040191542 0.03185549 -0.18791562) triclinic box = (-7.7847648 -8.9950962 -29.948873) to (7.7847648 8.9950962 29.948873) with tilt (-0.040191542 0.03185549 -0.18796242) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2901891 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032778643 estimated relative force accuracy = 9.8711909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.24843955 -7.07977 -30130.268 -30853.812 -28279.56 -495.2411 224.20414 2083.9678 -163.26337 -29736.262 -30450.345 -27909.756 -488.76496 221.27229 2056.7163 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790974 ave 790974 max 790974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790974 Ave neighs/atom = 523.13095 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7867033 -8.9950962 -29.948873) to (7.7867033 8.9950962 29.948873) with tilt (-0.040191542 0.03185549 -0.18796242) triclinic box = (-7.7867033 -8.997336 -29.948873) to (7.7867033 8.997336 29.948873) with tilt (-0.040191542 0.03185549 -0.18796242) triclinic box = (-7.7867033 -8.997336 -29.956331) to (7.7867033 8.997336 29.956331) with tilt (-0.040191542 0.03185549 -0.18796242) triclinic box = (-7.7867033 -8.997336 -29.956331) to (7.7867033 8.997336 29.956331) with tilt (-0.04020155 0.03185549 -0.18796242) triclinic box = (-7.7867033 -8.997336 -29.956331) to (7.7867033 8.997336 29.956331) with tilt (-0.04020155 0.031863422 -0.18796242) triclinic box = (-7.7867033 -8.997336 -29.956331) to (7.7867033 8.997336 29.956331) with tilt (-0.04020155 0.031863422 -0.18800923) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.290176 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003280195 estimated relative force accuracy = 9.8782099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.26398041 -7.0796102 -31993.949 -32759.364 -29999.71 -528.83947 251.9436 2146.5561 -163.25969 -31575.572 -32330.978 -29607.412 -521.92397 248.649 2118.4861 Loop time of 5.91e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 790308 ave 790308 max 790308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790308 Ave neighs/atom = 522.69048 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7886417 -8.997336 -29.956331) to (7.7886417 8.997336 29.956331) with tilt (-0.04020155 0.031863422 -0.18800923) triclinic box = (-7.7886417 -8.9995758 -29.956331) to (7.7886417 8.9995758 29.956331) with tilt (-0.04020155 0.031863422 -0.18800923) triclinic box = (-7.7886417 -8.9995758 -29.963788) to (7.7886417 8.9995758 29.963788) with tilt (-0.04020155 0.031863422 -0.18800923) triclinic box = (-7.7886417 -8.9995758 -29.963788) to (7.7886417 8.9995758 29.963788) with tilt (-0.040211558 0.031863422 -0.18800923) triclinic box = (-7.7886417 -8.9995758 -29.963788) to (7.7886417 8.9995758 29.963788) with tilt (-0.040211558 0.031871354 -0.18800923) triclinic box = (-7.7886417 -8.9995758 -29.963788) to (7.7886417 8.9995758 29.963788) with tilt (-0.040211558 0.031871354 -0.18805603) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29016291 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0003282527 estimated relative force accuracy = 9.8852326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.27952151 -7.0794414 -33855.731 -34663.14 -31718.071 -562.48218 279.66297 2209.1437 -163.2558 -33413.008 -34209.859 -31303.302 -555.12675 276.00589 2180.2553 Loop time of 6.51e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14686 ave 14686 max 14686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 789744 ave 789744 max 789744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789744 Ave neighs/atom = 522.31746 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7905801 -8.9995758 -29.963788) to (7.7905801 8.9995758 29.963788) with tilt (-0.040211558 0.031871354 -0.18805603) triclinic box = (-7.7905801 -9.0018157 -29.963788) to (7.7905801 9.0018157 29.963788) with tilt (-0.040211558 0.031871354 -0.18805603) triclinic box = (-7.7905801 -9.0018157 -29.971245) to (7.7905801 9.0018157 29.971245) with tilt (-0.040211558 0.031871354 -0.18805603) triclinic box = (-7.7905801 -9.0018157 -29.971245) to (7.7905801 9.0018157 29.971245) with tilt (-0.040221566 0.031871354 -0.18805603) triclinic box = (-7.7905801 -9.0018157 -29.971245) to (7.7905801 9.0018157 29.971245) with tilt (-0.040221566 0.031879286 -0.18805603) triclinic box = (-7.7905801 -9.0018157 -29.971245) to (7.7905801 9.0018157 29.971245) with tilt (-0.040221566 0.031879286 -0.18810283) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29014981 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032848603 estimated relative force accuracy = 9.8922592e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.29506463 -7.0792631 -35715.552 -36564.843 -33434.381 -596.14872 307.35808 2271.6364 -163.25169 -35248.509 -36086.694 -32997.169 -588.35305 303.33884 2241.9309 Loop time of 6.01e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788940 ave 788940 max 788940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788940 Ave neighs/atom = 521.78571 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.7925186 -9.0018157 -29.971245) to (7.7925186 9.0018157 29.971245) with tilt (-0.040221566 0.031879286 -0.18810283) triclinic box = (-7.7925186 -9.0040555 -29.971245) to (7.7925186 9.0040555 29.971245) with tilt (-0.040221566 0.031879286 -0.18810283) triclinic box = (-7.7925186 -9.0040555 -29.978703) to (7.7925186 9.0040555 29.978703) with tilt (-0.040221566 0.031879286 -0.18810283) triclinic box = (-7.7925186 -9.0040555 -29.978703) to (7.7925186 9.0040555 29.978703) with tilt (-0.040231574 0.031879286 -0.18810283) triclinic box = (-7.7925186 -9.0040555 -29.978703) to (7.7925186 9.0040555 29.978703) with tilt (-0.040231574 0.031887218 -0.18810283) triclinic box = (-7.7925186 -9.0040555 -29.978703) to (7.7925186 9.0040555 29.978703) with tilt (-0.040231574 0.031887218 -0.18814964) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29013672 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032871948 estimated relative force accuracy = 9.8992896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 82076 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 23138 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 35.82 | 35.82 | 35.82 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0.31060958 -7.0790748 -37573.289 -38464.33 -35148.871 -629.78526 335.00812 2334.1406 -163.24734 -37081.953 -37961.342 -34689.238 -621.54973 330.62731 2303.6177 Loop time of 6.11e-07 on 1 procs for 0 steps with 1512 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: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14641 ave 14641 max 14641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 788148 ave 788148 max 788148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788148 Ave neighs/atom = 521.2619 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 203.5479403271424701 found at scale 1 at step number 0 Changing box ... triclinic box = (-7.7537498 -9.0040555 -29.978703) to (7.7537498 9.0040555 29.978703) with tilt (-0.040231574 0.031887218 -0.18814964) triclinic box = (-7.7537498 -8.9592592 -29.978703) to (7.7537498 8.9592592 29.978703) with tilt (-0.040231574 0.031887218 -0.18814964) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040231574 0.031887218 -0.18814964) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031887218 -0.18814964) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18814964) triclinic box = (-7.7537498 -8.9592592 -29.829555) to (7.7537498 8.9592592 29.829555) with tilt (-0.040031417 0.031728575 -0.18721357) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039894 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032407435 estimated relative force accuracy = 9.7594027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 23138 Per MPI rank memory allocation (min/avg/max) = 37.2 | 37.2 | 37.2 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23138 0 -7.0810184 -35.697389 -87.147701 -495.88976 45.498662 -223.37278 1071.3203 -163.29217 -35.230584 -86.008094 -489.40514 44.903688 -220.45179 1057.3109 23149 0 -7.0810202 31.068113 35.841623 40.778246 -1.4912961 -94.443713 211.18331 -163.29221 30.661844 35.372932 40.245 -1.4717948 -93.208697 208.42173 Loop time of 0.878476 on 1 procs for 11 steps with 1512 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 = -163.29216543457 -163.292205709681 -163.292205709681 Force two-norm initial, final = 143.82633 21.984947 Force max component initial, final = 118.32306 15.131272 Final line search alpha, max atom move = 2.5815741e-08 3.90625e-07 Iterations, force evaluations = 11 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45797 | 0.45797 | 0.45797 | 0.0 | 52.13 Bond | 0.029129 | 0.029129 | 0.029129 | 0.0 | 3.32 Kspace | 0.14585 | 0.14585 | 0.14585 | 0.0 | 16.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001297 | 0.001297 | 0.001297 | 0.0 | 0.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018022 | 0.00018022 | 0.00018022 | 0.0 | 0.02 Other | | 0.244 | | | 27.78 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799938 ave 799938 max 799938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799938 Ave neighs/atom = 529.05952 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032422205 estimated relative force accuracy = 9.7638508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 23149 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) = 36.07 | 36.07 | 36.07 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 23149 0.010140656 -7.0810202 31.058365 35.17088 40.774113 -1.5596791 -94.451045 211.13909 -163.29221 30.652223 34.710959 40.24092 -1.5392836 -93.215934 208.37808 23272 0.00042325954 -7.0810214 -13.495949 -53.341792 -407.31885 36.170479 -183.98216 998.06849 -163.29223 -13.319466 -52.644255 -401.99245 35.697488 -181.57627 985.01702 Loop time of 2.77347 on 1 procs for 123 steps with 1512 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 = -163.292205695639 -163.292232752717 -163.292232864567 Force two-norm initial, final = 6.4783307 0.23033367 Force max component initial, final = 0.23384909 0.0097605969 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 123 124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0046 | 2.0046 | 2.0046 | 0.0 | 72.28 Bond | 0.11594 | 0.11594 | 0.11594 | 0.0 | 4.18 Kspace | 0.64321 | 0.64321 | 0.64321 | 0.0 | 23.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005849 | 0.005849 | 0.005849 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00384 | | | 0.14 Nlocal: 1512 ave 1512 max 1512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14727 ave 14727 max 14727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 799962 ave 799962 max 799962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 799962 Ave neighs/atom = 529.0754 Ave special neighs/atom = 9.7142857 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.5075090198563, 0.0, 0.0) Angstrom Relaxed b = (-0.0401000237577235, 17.9185549875332, 0.0) Angstrom Relaxed c = (0.0283910983807211, -0.169924276783273, 59.6533386831023) Angstrom Energy per atom = -7.08102135209895 eV/atom ====================================== 15.5075090198563 17.9185549875332 59.6533386831023 -0.0401000237577235 0.0283910983807211 -0.169924276783273 -7.08102135209895 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29039402 grid = 25 27 64 stencil order = 5 estimated absolute RMS force accuracy = 0.00032422205 estimated relative force accuracy = 9.7638508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 86904 43200 Generated 120 of 120 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:11:08 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