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 = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading atoms ... 60 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.005 seconds Changing box ... triclinic box = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) with tilt (0 0 0) 60 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 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-4.341384 -2.519 -6.886) to (4.341384 2.519 6.886) with tilt (0 0 0) triclinic box = (-4.341384 -2.506405 -6.886) to (4.341384 2.506405 6.886) with tilt (0 0 0) triclinic box = (-4.341384 -2.506405 -6.85157) to (4.341384 2.506405 6.85157) with tilt (0 0 0) triclinic box = (-4.341384 -2.506405 -6.85157) to (4.341384 2.506405 6.85157) with tilt (0 0 0) triclinic box = (-4.341384 -2.506405 -6.85157) to (4.341384 2.506405 6.85157) with tilt (0 0 0) triclinic box = (-4.341384 -2.506405 -6.85157) to (4.341384 2.506405 6.85157) 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 ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802702 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022669369 estimated relative force accuracy = 6.8268132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 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 = 2 1 2 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 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64031989 -11.286874 47924.45 48060.897 -4557.3535 -0.011559131 -0.27252565 -0.010382079 -260.28149 47297.754 47432.418 -4497.7582 -0.011407975 -0.2689619 -0.010246315 Loop time of 2.425e-06 on 1 procs for 0 steps with 60 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.425e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3424748 -2.506405 -6.85157) to (4.3424748 2.506405 6.85157) with tilt (0 0 0) triclinic box = (-4.3424748 -2.5070347 -6.85157) to (4.3424748 2.5070347 6.85157) with tilt (0 0 0) triclinic box = (-4.3424748 -2.5070347 -6.8532915) to (4.3424748 2.5070347 6.8532915) with tilt (0 0 0) triclinic box = (-4.3424748 -2.5070347 -6.8532915) to (4.3424748 2.5070347 6.8532915) with tilt (0 0 0) triclinic box = (-4.3424748 -2.5070347 -6.8532915) to (4.3424748 2.5070347 6.8532915) with tilt (0 0 0) triclinic box = (-4.3424748 -2.5070347 -6.8532915) to (4.3424748 2.5070347 6.8532915) 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) = 0.30801546 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679555 estimated relative force accuracy = 6.8298805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63620041 -11.287011 45617.199 45753.26 -6449.3735 -0.011062957 -0.29940188 -0.014392371 -260.28466 45020.675 45154.957 -6365.0368 -0.01091829 -0.29548668 -0.014204165 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3435656 -2.5070347 -6.8532915) to (4.3435656 2.5070347 6.8532915) with tilt (0 0 0) triclinic box = (-4.3435656 -2.5076645 -6.8532915) to (4.3435656 2.5076645 6.8532915) with tilt (0 0 0) triclinic box = (-4.3435656 -2.5076645 -6.855013) to (4.3435656 2.5076645 6.855013) with tilt (0 0 0) triclinic box = (-4.3435656 -2.5076645 -6.855013) to (4.3435656 2.5076645 6.855013) with tilt (0 0 0) triclinic box = (-4.3435656 -2.5076645 -6.855013) to (4.3435656 2.5076645 6.855013) with tilt (0 0 0) triclinic box = (-4.3435656 -2.5076645 -6.855013) to (4.3435656 2.5076645 6.855013) 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) = 0.30800391 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689752 estimated relative force accuracy = 6.8329515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63209365 -11.287137 43321.266 43456.98 -8330.8798 -0.011705846 -0.30232407 -0.010656315 -260.28757 42754.765 42888.705 -8221.9391 -0.011552771 -0.29837066 -0.010516965 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3446564 -2.5076645 -6.855013) to (4.3446564 2.5076645 6.855013) with tilt (0 0 0) triclinic box = (-4.3446564 -2.5082943 -6.855013) to (4.3446564 2.5082943 6.855013) with tilt (0 0 0) triclinic box = (-4.3446564 -2.5082943 -6.8567345) to (4.3446564 2.5082943 6.8567345) with tilt (0 0 0) triclinic box = (-4.3446564 -2.5082943 -6.8567345) to (4.3446564 2.5082943 6.8567345) with tilt (0 0 0) triclinic box = (-4.3446564 -2.5082943 -6.8567345) to (4.3446564 2.5082943 6.8567345) with tilt (0 0 0) triclinic box = (-4.3446564 -2.5082943 -6.8567345) to (4.3446564 2.5082943 6.8567345) 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) = 0.30799236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699962 estimated relative force accuracy = 6.8360262e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62799488 -11.28725 41036.834 41172.015 -10203.501 -0.014127572 -0.33742133 -0.010239108 -260.29017 40500.206 40633.62 -10070.073 -0.013942829 -0.33300896 -0.010105214 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3457472 -2.5082943 -6.8567345) to (4.3457472 2.5082943 6.8567345) with tilt (0 0 0) triclinic box = (-4.3457472 -2.508924 -6.8567345) to (4.3457472 2.508924 6.8567345) with tilt (0 0 0) triclinic box = (-4.3457472 -2.508924 -6.858456) to (4.3457472 2.508924 6.858456) with tilt (0 0 0) triclinic box = (-4.3457472 -2.508924 -6.858456) to (4.3457472 2.508924 6.858456) with tilt (0 0 0) triclinic box = (-4.3457472 -2.508924 -6.858456) to (4.3457472 2.508924 6.858456) with tilt (0 0 0) triclinic box = (-4.3457472 -2.508924 -6.858456) to (4.3457472 2.508924 6.858456) 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) = 0.30798081 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022710185 estimated relative force accuracy = 6.8391047e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62392586 -11.287363 38763.073 38897.877 -12066.861 -0.010349313 -0.33271127 -0.010509229 -260.29278 38256.178 38389.22 -11909.066 -0.010213978 -0.32836049 -0.010371802 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.346838 -2.508924 -6.858456) to (4.346838 2.508924 6.858456) with tilt (0 0 0) triclinic box = (-4.346838 -2.5095538 -6.858456) to (4.346838 2.5095538 6.858456) with tilt (0 0 0) triclinic box = (-4.346838 -2.5095538 -6.8601775) to (4.346838 2.5095538 6.8601775) with tilt (0 0 0) triclinic box = (-4.346838 -2.5095538 -6.8601775) to (4.346838 2.5095538 6.8601775) with tilt (0 0 0) triclinic box = (-4.346838 -2.5095538 -6.8601775) to (4.346838 2.5095538 6.8601775) with tilt (0 0 0) triclinic box = (-4.346838 -2.5095538 -6.8601775) to (4.346838 2.5095538 6.8601775) 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) = 0.30796926 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022720419 estimated relative force accuracy = 6.8421868e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61985694 -11.287449 36506.648 36640.876 -13920.521 -0.013074816 -0.36556884 -0.012044334 -260.29477 36029.26 36161.733 -13738.486 -0.01290384 -0.3607884 -0.011886833 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3479288 -2.5095538 -6.8601775) to (4.3479288 2.5095538 6.8601775) with tilt (0 0 0) triclinic box = (-4.3479288 -2.5101835 -6.8601775) to (4.3479288 2.5101835 6.8601775) with tilt (0 0 0) triclinic box = (-4.3479288 -2.5101835 -6.861899) to (4.3479288 2.5101835 6.861899) with tilt (0 0 0) triclinic box = (-4.3479288 -2.5101835 -6.861899) to (4.3479288 2.5101835 6.861899) with tilt (0 0 0) triclinic box = (-4.3479288 -2.5101835 -6.861899) to (4.3479288 2.5101835 6.861899) with tilt (0 0 0) triclinic box = (-4.3479288 -2.5101835 -6.861899) to (4.3479288 2.5101835 6.861899) 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) = 0.30795771 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730667 estimated relative force accuracy = 6.8452728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61580845 -11.287529 34257.611 34391.571 -15763.291 -0.0099141281 -0.36975616 -0.0089766234 -260.29661 33809.633 33941.842 -15557.159 -0.0097844836 -0.36492095 -0.0088592385 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3490196 -2.5101835 -6.861899) to (4.3490196 2.5101835 6.861899) with tilt (0 0 0) triclinic box = (-4.3490196 -2.5108132 -6.861899) to (4.3490196 2.5108132 6.861899) with tilt (0 0 0) triclinic box = (-4.3490196 -2.5108132 -6.8636205) to (4.3490196 2.5108132 6.8636205) with tilt (0 0 0) triclinic box = (-4.3490196 -2.5108132 -6.8636205) to (4.3490196 2.5108132 6.8636205) with tilt (0 0 0) triclinic box = (-4.3490196 -2.5108132 -6.8636205) to (4.3490196 2.5108132 6.8636205) with tilt (0 0 0) triclinic box = (-4.3490196 -2.5108132 -6.8636205) to (4.3490196 2.5108132 6.8636205) 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) = 0.30794616 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740926 estimated relative force accuracy = 6.8483624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61178028 -11.287614 32017.793 32151.327 -17598.304 -0.010571039 -0.4059283 -0.0082460388 -260.29856 31599.104 31730.893 -17368.175 -0.010432805 -0.40062008 -0.0081382075 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3501104 -2.5108132 -6.8636205) to (4.3501104 2.5108132 6.8636205) with tilt (0 0 0) triclinic box = (-4.3501104 -2.511443 -6.8636205) to (4.3501104 2.511443 6.8636205) with tilt (0 0 0) triclinic box = (-4.3501104 -2.511443 -6.865342) to (4.3501104 2.511443 6.865342) with tilt (0 0 0) triclinic box = (-4.3501104 -2.511443 -6.865342) to (4.3501104 2.511443 6.865342) with tilt (0 0 0) triclinic box = (-4.3501104 -2.511443 -6.865342) to (4.3501104 2.511443 6.865342) with tilt (0 0 0) triclinic box = (-4.3501104 -2.511443 -6.865342) to (4.3501104 2.511443 6.865342) 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) = 0.30793461 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022751198 estimated relative force accuracy = 6.8514558e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60776332 -11.287681 29790.964 29923.949 -19422.95 -0.0089432809 -0.39473749 -0.0089886637 -260.30011 29401.396 29532.641 -19168.962 -0.008826332 -0.38957562 -0.0088711213 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3512012 -2.511443 -6.865342) to (4.3512012 2.511443 6.865342) with tilt (0 0 0) triclinic box = (-4.3512012 -2.5120728 -6.865342) to (4.3512012 2.5120728 6.865342) with tilt (0 0 0) triclinic box = (-4.3512012 -2.5120728 -6.8670635) to (4.3512012 2.5120728 6.8670635) with tilt (0 0 0) triclinic box = (-4.3512012 -2.5120728 -6.8670635) to (4.3512012 2.5120728 6.8670635) with tilt (0 0 0) triclinic box = (-4.3512012 -2.5120728 -6.8670635) to (4.3512012 2.5120728 6.8670635) with tilt (0 0 0) triclinic box = (-4.3512012 -2.5120728 -6.8670635) to (4.3512012 2.5120728 6.8670635) 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) = 0.30792306 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022761483 estimated relative force accuracy = 6.8545529e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60375913 -11.287736 27575.854 27708.502 -21237.619 -0.01279482 -0.41311919 -0.0089007329 -260.30137 27215.252 27346.166 -20959.9 -0.012627506 -0.40771694 -0.0087843404 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.352292 -2.5120728 -6.8670635) to (4.352292 2.5120728 6.8670635) with tilt (0 0 0) triclinic box = (-4.352292 -2.5127025 -6.8670635) to (4.352292 2.5127025 6.8670635) with tilt (0 0 0) triclinic box = (-4.352292 -2.5127025 -6.868785) to (4.352292 2.5127025 6.868785) with tilt (0 0 0) triclinic box = (-4.352292 -2.5127025 -6.868785) to (4.352292 2.5127025 6.868785) with tilt (0 0 0) triclinic box = (-4.352292 -2.5127025 -6.868785) to (4.352292 2.5127025 6.868785) with tilt (0 0 0) triclinic box = (-4.352292 -2.5127025 -6.868785) to (4.352292 2.5127025 6.868785) 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) = 0.30599676 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026271554 estimated relative force accuracy = 7.9116003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59976542 -11.287782 25371.957 25504.179 -23042.404 -0.013029236 -0.45895982 -0.0059253021 -260.30244 25040.175 25170.668 -22741.084 -0.012858857 -0.45295812 -0.0058478185 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3533828 -2.5127025 -6.868785) to (4.3533828 2.5127025 6.868785) with tilt (0 0 0) triclinic box = (-4.3533828 -2.5133323 -6.868785) to (4.3533828 2.5133323 6.868785) with tilt (0 0 0) triclinic box = (-4.3533828 -2.5133323 -6.8705065) to (4.3533828 2.5133323 6.8705065) with tilt (0 0 0) triclinic box = (-4.3533828 -2.5133323 -6.8705065) to (4.3533828 2.5133323 6.8705065) with tilt (0 0 0) triclinic box = (-4.3533828 -2.5133323 -6.8705065) to (4.3533828 2.5133323 6.8705065) with tilt (0 0 0) triclinic box = (-4.3533828 -2.5133323 -6.8705065) to (4.3533828 2.5133323 6.8705065) 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) = 0.30789997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022782088 estimated relative force accuracy = 6.8607582e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59580218 -11.287826 23177.283 23309.108 -24839.865 -0.012738561 -0.45610192 -0.0079910145 -260.30346 22874.2 23004.301 -24515.041 -0.012571982 -0.45013759 -0.0078865182 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35016 ave 35016 max 35016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35016 Ave neighs/atom = 583.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3544736 -2.5133323 -6.8705065) to (4.3544736 2.5133323 6.8705065) with tilt (0 0 0) triclinic box = (-4.3544736 -2.513962 -6.8705065) to (4.3544736 2.513962 6.8705065) with tilt (0 0 0) triclinic box = (-4.3544736 -2.513962 -6.872228) to (4.3544736 2.513962 6.872228) with tilt (0 0 0) triclinic box = (-4.3544736 -2.513962 -6.872228) to (4.3544736 2.513962 6.872228) with tilt (0 0 0) triclinic box = (-4.3544736 -2.513962 -6.872228) to (4.3544736 2.513962 6.872228) with tilt (0 0 0) triclinic box = (-4.3544736 -2.513962 -6.872228) to (4.3544736 2.513962 6.872228) 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) = 0.30788842 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279241 estimated relative force accuracy = 6.8638665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.591844 -11.287854 20995.541 21126.877 -26626.395 -0.0078348397 -0.45824654 -0.0089230656 -260.30409 20720.988 20850.606 -26278.209 -0.0077323856 -0.45225417 -0.0088063811 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3555644 -2.513962 -6.872228) to (4.3555644 2.513962 6.872228) with tilt (0 0 0) triclinic box = (-4.3555644 -2.5145918 -6.872228) to (4.3555644 2.5145918 6.872228) with tilt (0 0 0) triclinic box = (-4.3555644 -2.5145918 -6.8739495) to (4.3555644 2.5145918 6.8739495) with tilt (0 0 0) triclinic box = (-4.3555644 -2.5145918 -6.8739495) to (4.3555644 2.5145918 6.8739495) with tilt (0 0 0) triclinic box = (-4.3555644 -2.5145918 -6.8739495) to (4.3555644 2.5145918 6.8739495) with tilt (0 0 0) triclinic box = (-4.3555644 -2.5145918 -6.8739495) to (4.3555644 2.5145918 6.8739495) 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) = 0.30787688 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022802744 estimated relative force accuracy = 6.8669785e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58789946 -11.287869 18825.517 18956.407 -28403.213 -0.012086296 -0.49080451 -0.010351997 -260.30445 18579.341 18708.519 -28031.792 -0.011928246 -0.48438639 -0.010216626 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3566552 -2.5145918 -6.8739495) to (4.3566552 2.5145918 6.8739495) with tilt (0 0 0) triclinic box = (-4.3566552 -2.5152215 -6.8739495) to (4.3566552 2.5152215 6.8739495) with tilt (0 0 0) triclinic box = (-4.3566552 -2.5152215 -6.875671) to (4.3566552 2.5152215 6.875671) with tilt (0 0 0) triclinic box = (-4.3566552 -2.5152215 -6.875671) to (4.3566552 2.5152215 6.875671) with tilt (0 0 0) triclinic box = (-4.3566552 -2.5152215 -6.875671) to (4.3566552 2.5152215 6.875671) with tilt (0 0 0) triclinic box = (-4.3566552 -2.5152215 -6.875671) to (4.3566552 2.5152215 6.875671) 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) = 0.30786533 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002281309 estimated relative force accuracy = 6.8700942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58397162 -11.287877 16667.387 16797.982 -30172.117 -0.011273509 -0.5240905 -0.0074012086 -260.30462 16449.432 16578.32 -29777.564 -0.011126089 -0.51723711 -0.007304425 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34856 ave 34856 max 34856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34856 Ave neighs/atom = 580.93333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.357746 -2.5152215 -6.875671) to (4.357746 2.5152215 6.875671) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.875671) to (4.357746 2.5158513 6.875671) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) 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) = 0.30785379 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022823448 estimated relative force accuracy = 6.8732136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58006254 -11.287879 14518.583 14648.594 -31930.637 -0.0096197828 -0.50314616 -0.0087690144 -260.30468 14328.728 14457.038 -31513.088 -0.0094939875 -0.49656665 -0.0086543443 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34800 ave 34800 max 34800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34800 Ave neighs/atom = 580 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3588368 -2.5158513 -6.8773925) to (4.3588368 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.3588368 -2.516481 -6.8773925) to (4.3588368 2.516481 6.8773925) with tilt (0 0 0) triclinic box = (-4.3588368 -2.516481 -6.879114) to (4.3588368 2.516481 6.879114) with tilt (0 0 0) triclinic box = (-4.3588368 -2.516481 -6.879114) to (4.3588368 2.516481 6.879114) with tilt (0 0 0) triclinic box = (-4.3588368 -2.516481 -6.879114) to (4.3588368 2.516481 6.879114) with tilt (0 0 0) triclinic box = (-4.3588368 -2.516481 -6.879114) to (4.3588368 2.516481 6.879114) 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) = 0.30784225 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022833819 estimated relative force accuracy = 6.8763368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57616211 -11.287866 12381.514 12511.19 -33680.376 -0.0094272758 -0.52269531 -0.0093877047 -260.30438 12219.604 12347.584 -33239.947 -0.0093039978 -0.51586016 -0.0092649442 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3599276 -2.516481 -6.879114) to (4.3599276 2.516481 6.879114) with tilt (0 0 0) triclinic box = (-4.3599276 -2.5171108 -6.879114) to (4.3599276 2.5171108 6.879114) with tilt (0 0 0) triclinic box = (-4.3599276 -2.5171108 -6.8808355) to (4.3599276 2.5171108 6.8808355) with tilt (0 0 0) triclinic box = (-4.3599276 -2.5171108 -6.8808355) to (4.3599276 2.5171108 6.8808355) with tilt (0 0 0) triclinic box = (-4.3599276 -2.5171108 -6.8808355) to (4.3599276 2.5171108 6.8808355) with tilt (0 0 0) triclinic box = (-4.3599276 -2.5171108 -6.8808355) to (4.3599276 2.5171108 6.8808355) 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) = 0.30783071 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022844202 estimated relative force accuracy = 6.8794636e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57227557 -11.287843 10257.301 10386.61 -35420.642 -0.011683382 -0.57450965 -0.0075768739 -260.30383 10123.169 10250.787 -34957.456 -0.011530602 -0.56699695 -0.0074777932 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34584 ave 34584 max 34584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34584 Ave neighs/atom = 576.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3610184 -2.5171108 -6.8808355) to (4.3610184 2.5171108 6.8808355) with tilt (0 0 0) triclinic box = (-4.3610184 -2.5177405 -6.8808355) to (4.3610184 2.5177405 6.8808355) with tilt (0 0 0) triclinic box = (-4.3610184 -2.5177405 -6.882557) to (4.3610184 2.5177405 6.882557) with tilt (0 0 0) triclinic box = (-4.3610184 -2.5177405 -6.882557) to (4.3610184 2.5177405 6.882557) with tilt (0 0 0) triclinic box = (-4.3610184 -2.5177405 -6.882557) to (4.3610184 2.5177405 6.882557) with tilt (0 0 0) triclinic box = (-4.3610184 -2.5177405 -6.882557) to (4.3610184 2.5177405 6.882557) 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) = 0.30781916 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022854598 estimated relative force accuracy = 6.8825942e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56841237 -11.287819 8141.0607 8269.9911 -37152.403 -0.0092430416 -0.54965604 -0.0073854798 -260.3033 8034.6023 8161.8466 -36666.571 -0.0091221728 -0.54246834 -0.0072889018 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3621092 -2.5177405 -6.882557) to (4.3621092 2.5177405 6.882557) with tilt (0 0 0) triclinic box = (-4.3621092 -2.5183703 -6.882557) to (4.3621092 2.5183703 6.882557) with tilt (0 0 0) triclinic box = (-4.3621092 -2.5183703 -6.8842785) to (4.3621092 2.5183703 6.8842785) with tilt (0 0 0) triclinic box = (-4.3621092 -2.5183703 -6.8842785) to (4.3621092 2.5183703 6.8842785) with tilt (0 0 0) triclinic box = (-4.3621092 -2.5183703 -6.8842785) to (4.3621092 2.5183703 6.8842785) with tilt (0 0 0) triclinic box = (-4.3621092 -2.5183703 -6.8842785) to (4.3621092 2.5183703 6.8842785) 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) = 0.30780762 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022865005 estimated relative force accuracy = 6.8857285e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56455744 -11.287782 6035.9424 6164.4042 -38874.701 -0.011105695 -0.57018079 -0.009873606 -260.30243 5957.012 6083.794 -38366.347 -0.010960469 -0.56272468 -0.0097444915 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 574 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3632 -2.5183703 -6.8842785) to (4.3632 2.5183703 6.8842785) with tilt (0 0 0) triclinic box = (-4.3632 -2.519 -6.8842785) to (4.3632 2.519 6.8842785) with tilt (0 0 0) triclinic box = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) with tilt (0 0 0) triclinic box = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) with tilt (0 0 0) triclinic box = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) with tilt (0 0 0) triclinic box = (-4.3632 -2.519 -6.886) to (4.3632 2.519 6.886) 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) = 0.30779608 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022875426 estimated relative force accuracy = 6.8888665e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56071503 -11.287729 3942.5697 4070.596 -40587.128 -0.0081628763 -0.59882746 -0.0081185101 -260.30122 3891.0138 4017.3659 -40056.381 -0.0080561325 -0.59099675 -0.0080123465 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 574 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3642908 -2.519 -6.886) to (4.3642908 2.519 6.886) with tilt (0 0 0) triclinic box = (-4.3642908 -2.5196298 -6.886) to (4.3642908 2.5196298 6.886) with tilt (0 0 0) triclinic box = (-4.3642908 -2.5196298 -6.8877215) to (4.3642908 2.5196298 6.8877215) with tilt (0 0 0) triclinic box = (-4.3642908 -2.5196298 -6.8877215) to (4.3642908 2.5196298 6.8877215) with tilt (0 0 0) triclinic box = (-4.3642908 -2.5196298 -6.8877215) to (4.3642908 2.5196298 6.8877215) with tilt (0 0 0) triclinic box = (-4.3642908 -2.5196298 -6.8877215) to (4.3642908 2.5196298 6.8877215) 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) = 0.30778454 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022885858 estimated relative force accuracy = 6.8920082e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55688993 -11.287671 1858.9858 1986.6872 -42287.388 -0.01379017 -0.61769662 -0.0078939055 -260.29988 1834.6763 1960.7078 -41734.407 -0.013609839 -0.60961916 -0.007790679 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 574 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3653816 -2.5196298 -6.8877215) to (4.3653816 2.5196298 6.8877215) with tilt (0 0 0) triclinic box = (-4.3653816 -2.5202595 -6.8877215) to (4.3653816 2.5202595 6.8877215) with tilt (0 0 0) triclinic box = (-4.3653816 -2.5202595 -6.889443) to (4.3653816 2.5202595 6.889443) with tilt (0 0 0) triclinic box = (-4.3653816 -2.5202595 -6.889443) to (4.3653816 2.5202595 6.889443) with tilt (0 0 0) triclinic box = (-4.3653816 -2.5202595 -6.889443) to (4.3653816 2.5202595 6.889443) with tilt (0 0 0) triclinic box = (-4.3653816 -2.5202595 -6.889443) to (4.3653816 2.5202595 6.889443) 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) = 0.307773 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022896303 estimated relative force accuracy = 6.8951536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55308537 -11.287607 -214.16075 -86.893551 -43982.826 -0.0071781966 -0.60270025 -0.0093048437 -260.29841 -211.36023 -85.757267 -43407.675 -0.0070843292 -0.5948189 -0.0091831667 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 574 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3664724 -2.5202595 -6.889443) to (4.3664724 2.5202595 6.889443) with tilt (0 0 0) triclinic box = (-4.3664724 -2.5208893 -6.889443) to (4.3664724 2.5208893 6.889443) with tilt (0 0 0) triclinic box = (-4.3664724 -2.5208893 -6.8911645) to (4.3664724 2.5208893 6.8911645) with tilt (0 0 0) triclinic box = (-4.3664724 -2.5208893 -6.8911645) to (4.3664724 2.5208893 6.8911645) with tilt (0 0 0) triclinic box = (-4.3664724 -2.5208893 -6.8911645) to (4.3664724 2.5208893 6.8911645) with tilt (0 0 0) triclinic box = (-4.3664724 -2.5208893 -6.8911645) to (4.3664724 2.5208893 6.8911645) 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) = 0.30776147 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002290676 estimated relative force accuracy = 6.8983027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54928528 -11.287533 -2275.8914 -2149.1166 -45669.558 -0.012028711 -0.6501811 -0.010300448 -260.29669 -2246.1302 -2121.0132 -45072.35 -0.011871415 -0.64167885 -0.010165751 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3675632 -2.5208893 -6.8911645) to (4.3675632 2.5208893 6.8911645) with tilt (0 0 0) triclinic box = (-4.3675632 -2.521519 -6.8911645) to (4.3675632 2.521519 6.8911645) with tilt (0 0 0) triclinic box = (-4.3675632 -2.521519 -6.892886) to (4.3675632 2.521519 6.892886) with tilt (0 0 0) triclinic box = (-4.3675632 -2.521519 -6.892886) to (4.3675632 2.521519 6.892886) with tilt (0 0 0) triclinic box = (-4.3675632 -2.521519 -6.892886) to (4.3675632 2.521519 6.892886) with tilt (0 0 0) triclinic box = (-4.3675632 -2.521519 -6.892886) to (4.3675632 2.521519 6.892886) 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) = 0.30774993 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022917229 estimated relative force accuracy = 6.9014555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54550163 -11.287445 -4327.1605 -4200.6504 -47346.479 -0.0076911495 -0.64352435 -0.0078920012 -260.29466 -4270.5754 -4145.7196 -46727.342 -0.0075905744 -0.63510915 -0.0077887996 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.368654 -2.521519 -6.892886) to (4.368654 2.521519 6.892886) with tilt (0 0 0) triclinic box = (-4.368654 -2.5221487 -6.892886) to (4.368654 2.5221487 6.892886) with tilt (0 0 0) triclinic box = (-4.368654 -2.5221487 -6.8946075) to (4.368654 2.5221487 6.8946075) with tilt (0 0 0) triclinic box = (-4.368654 -2.5221487 -6.8946075) to (4.368654 2.5221487 6.8946075) with tilt (0 0 0) triclinic box = (-4.368654 -2.5221487 -6.8946075) to (4.368654 2.5221487 6.8946075) with tilt (0 0 0) triclinic box = (-4.368654 -2.5221487 -6.8946075) to (4.368654 2.5221487 6.8946075) 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) = 0.30773839 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022927711 estimated relative force accuracy = 6.9046121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.5417363 -11.287358 -6368.4477 -6242.3558 -49015.347 -0.0091077416 -0.65865444 -0.0060551935 -260.29266 -6285.1692 -6160.7262 -48374.387 -0.0089886421 -0.65004139 -0.0059760113 Loop time of 9.62e-07 on 1 procs for 0 steps with 60 atoms 207.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3697448 -2.5221487 -6.8946075) to (4.3697448 2.5221487 6.8946075) with tilt (0 0 0) triclinic box = (-4.3697448 -2.5227785 -6.8946075) to (4.3697448 2.5227785 6.8946075) with tilt (0 0 0) triclinic box = (-4.3697448 -2.5227785 -6.896329) to (4.3697448 2.5227785 6.896329) with tilt (0 0 0) triclinic box = (-4.3697448 -2.5227785 -6.896329) to (4.3697448 2.5227785 6.896329) with tilt (0 0 0) triclinic box = (-4.3697448 -2.5227785 -6.896329) to (4.3697448 2.5227785 6.896329) with tilt (0 0 0) triclinic box = (-4.3697448 -2.5227785 -6.896329) to (4.3697448 2.5227785 6.896329) 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) = 0.30772685 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022938205 estimated relative force accuracy = 6.9077723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53798247 -11.287256 -8398.9862 -8273.3474 -50675.628 -0.010526389 -0.67373449 -0.008308225 -260.29031 -8289.1549 -8165.159 -50012.957 -0.010388739 -0.66492424 -0.0081995805 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3708356 -2.5227785 -6.896329) to (4.3708356 2.5227785 6.896329) with tilt (0 0 0) triclinic box = (-4.3708356 -2.5234083 -6.896329) to (4.3708356 2.5234083 6.896329) with tilt (0 0 0) triclinic box = (-4.3708356 -2.5234083 -6.8980505) to (4.3708356 2.5234083 6.8980505) with tilt (0 0 0) triclinic box = (-4.3708356 -2.5234083 -6.8980505) to (4.3708356 2.5234083 6.8980505) with tilt (0 0 0) triclinic box = (-4.3708356 -2.5234083 -6.8980505) to (4.3708356 2.5234083 6.8980505) with tilt (0 0 0) triclinic box = (-4.3708356 -2.5234083 -6.8980505) to (4.3708356 2.5234083 6.8980505) 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) = 0.30771532 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022948711 estimated relative force accuracy = 6.9109362e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53424244 -11.287106 -10413.602 -10288.409 -52312.033 -0.011073493 -0.6819229 -0.011689297 -260.28685 -10277.426 -10153.87 -51627.962 -0.010928688 -0.67300557 -0.011536439 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3719264 -2.5234083 -6.8980505) to (4.3719264 2.5234083 6.8980505) with tilt (0 0 0) triclinic box = (-4.3719264 -2.524038 -6.8980505) to (4.3719264 2.524038 6.8980505) with tilt (0 0 0) triclinic box = (-4.3719264 -2.524038 -6.899772) to (4.3719264 2.524038 6.899772) with tilt (0 0 0) triclinic box = (-4.3719264 -2.524038 -6.899772) to (4.3719264 2.524038 6.899772) with tilt (0 0 0) triclinic box = (-4.3719264 -2.524038 -6.899772) to (4.3719264 2.524038 6.899772) with tilt (0 0 0) triclinic box = (-4.3719264 -2.524038 -6.899772) to (4.3719264 2.524038 6.899772) 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) = 0.30770378 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002295923 estimated relative force accuracy = 6.9141039e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53051403 -11.286985 -12423.05 -12298.107 -53954.591 -0.011296722 -0.71637483 -0.0049842702 -260.28407 -12260.597 -12137.288 -53249.041 -0.011148998 -0.70700699 -0.0049190922 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3730172 -2.524038 -6.899772) to (4.3730172 2.524038 6.899772) with tilt (0 0 0) triclinic box = (-4.3730172 -2.5246678 -6.899772) to (4.3730172 2.5246678 6.899772) with tilt (0 0 0) triclinic box = (-4.3730172 -2.5246678 -6.9014935) to (4.3730172 2.5246678 6.9014935) with tilt (0 0 0) triclinic box = (-4.3730172 -2.5246678 -6.9014935) to (4.3730172 2.5246678 6.9014935) with tilt (0 0 0) triclinic box = (-4.3730172 -2.5246678 -6.9014935) to (4.3730172 2.5246678 6.9014935) with tilt (0 0 0) triclinic box = (-4.3730172 -2.5246678 -6.9014935) to (4.3730172 2.5246678 6.9014935) 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) = 0.30769225 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022969761 estimated relative force accuracy = 6.9172752e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.52680616 -11.286862 -14422.841 -14298.311 -55588.219 -0.0089382298 -0.72421578 -0.009154055 -260.28123 -14234.237 -14111.335 -54861.307 -0.008821347 -0.7147454 -0.0090343498 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.374108 -2.5246678 -6.9014935) to (4.374108 2.5246678 6.9014935) with tilt (0 0 0) triclinic box = (-4.374108 -2.5252975 -6.9014935) to (4.374108 2.5252975 6.9014935) with tilt (0 0 0) triclinic box = (-4.374108 -2.5252975 -6.903215) to (4.374108 2.5252975 6.903215) with tilt (0 0 0) triclinic box = (-4.374108 -2.5252975 -6.903215) to (4.374108 2.5252975 6.903215) with tilt (0 0 0) triclinic box = (-4.374108 -2.5252975 -6.903215) to (4.374108 2.5252975 6.903215) with tilt (0 0 0) triclinic box = (-4.374108 -2.5252975 -6.903215) to (4.374108 2.5252975 6.903215) 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) = 0.30768072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022980304 estimated relative force accuracy = 6.9204503e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.52311085 -11.286721 -16411.129 -16287.093 -57213.557 -0.0050637326 -0.74039853 -0.011343317 -260.27797 -16196.525 -16074.111 -56465.391 -0.0049975155 -0.73071654 -0.011194984 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3751988 -2.5252975 -6.903215) to (4.3751988 2.5252975 6.903215) with tilt (0 0 0) triclinic box = (-4.3751988 -2.5259273 -6.903215) to (4.3751988 2.5259273 6.903215) with tilt (0 0 0) triclinic box = (-4.3751988 -2.5259273 -6.9049365) to (4.3751988 2.5259273 6.9049365) with tilt (0 0 0) triclinic box = (-4.3751988 -2.5259273 -6.9049365) to (4.3751988 2.5259273 6.9049365) with tilt (0 0 0) triclinic box = (-4.3751988 -2.5259273 -6.9049365) to (4.3751988 2.5259273 6.9049365) with tilt (0 0 0) triclinic box = (-4.3751988 -2.5259273 -6.9049365) to (4.3751988 2.5259273 6.9049365) 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) = 0.30766918 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022990859 estimated relative force accuracy = 6.923629e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51942449 -11.286572 -18389.531 -18265.804 -58829.682 -0.011359194 -0.7502165 -0.01065555 -260.27453 -18149.056 -18026.947 -58060.381 -0.011210653 -0.74040612 -0.01051621 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3762896 -2.5259273 -6.9049365) to (4.3762896 2.5259273 6.9049365) with tilt (0 0 0) triclinic box = (-4.3762896 -2.526557 -6.9049365) to (4.3762896 2.526557 6.9049365) with tilt (0 0 0) triclinic box = (-4.3762896 -2.526557 -6.906658) to (4.3762896 2.526557 6.906658) with tilt (0 0 0) triclinic box = (-4.3762896 -2.526557 -6.906658) to (4.3762896 2.526557 6.906658) with tilt (0 0 0) triclinic box = (-4.3762896 -2.526557 -6.906658) to (4.3762896 2.526557 6.906658) with tilt (0 0 0) triclinic box = (-4.3762896 -2.526557 -6.906658) to (4.3762896 2.526557 6.906658) 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) = 0.30765765 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023001427 estimated relative force accuracy = 6.9268114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51575233 -11.286413 -20353.336 -20230.074 -60437.793 -0.0089803655 -0.77522173 -0.0083896097 -260.27088 -20087.18 -19965.531 -59647.464 -0.0088629317 -0.76508437 -0.008279901 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3773804 -2.526557 -6.906658) to (4.3773804 2.526557 6.906658) with tilt (0 0 0) triclinic box = (-4.3773804 -2.5271868 -6.906658) to (4.3773804 2.5271868 6.906658) with tilt (0 0 0) triclinic box = (-4.3773804 -2.5271868 -6.9083795) to (4.3773804 2.5271868 6.9083795) with tilt (0 0 0) triclinic box = (-4.3773804 -2.5271868 -6.9083795) to (4.3773804 2.5271868 6.9083795) with tilt (0 0 0) triclinic box = (-4.3773804 -2.5271868 -6.9083795) to (4.3773804 2.5271868 6.9083795) with tilt (0 0 0) triclinic box = (-4.3773804 -2.5271868 -6.9083795) to (4.3773804 2.5271868 6.9083795) 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) = 0.30764612 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023012007 estimated relative force accuracy = 6.9299976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.51210086 -11.286248 -22310.916 -22188.053 -62036.803 -0.011094083 -0.78148311 -0.011368732 -260.26706 -22019.162 -21897.906 -61225.564 -0.010949009 -0.77126387 -0.011220066 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3784712 -2.5271868 -6.9083795) to (4.3784712 2.5271868 6.9083795) with tilt (0 0 0) triclinic box = (-4.3784712 -2.5278165 -6.9083795) to (4.3784712 2.5278165 6.9083795) with tilt (0 0 0) triclinic box = (-4.3784712 -2.5278165 -6.910101) to (4.3784712 2.5278165 6.910101) with tilt (0 0 0) triclinic box = (-4.3784712 -2.5278165 -6.910101) to (4.3784712 2.5278165 6.910101) with tilt (0 0 0) triclinic box = (-4.3784712 -2.5278165 -6.910101) to (4.3784712 2.5278165 6.910101) with tilt (0 0 0) triclinic box = (-4.3784712 -2.5278165 -6.910101) to (4.3784712 2.5278165 6.910101) 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) = 0.30763459 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023022599 estimated relative force accuracy = 6.9331874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.50845708 -11.28606 -24254.242 -24131.644 -63627.456 -0.0088587571 -0.7896547 -0.012999656 -260.26273 -23937.076 -23816.081 -62795.417 -0.0087429135 -0.77932859 -0.012829663 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379562 -2.5278165 -6.910101) to (4.379562 2.5278165 6.910101) with tilt (0 0 0) triclinic box = (-4.379562 -2.5284463 -6.910101) to (4.379562 2.5284463 6.910101) with tilt (0 0 0) triclinic box = (-4.379562 -2.5284463 -6.9118225) to (4.379562 2.5284463 6.9118225) with tilt (0 0 0) triclinic box = (-4.379562 -2.5284463 -6.9118225) to (4.379562 2.5284463 6.9118225) with tilt (0 0 0) triclinic box = (-4.379562 -2.5284463 -6.9118225) to (4.379562 2.5284463 6.9118225) with tilt (0 0 0) triclinic box = (-4.379562 -2.5284463 -6.9118225) to (4.379562 2.5284463 6.9118225) 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) = 0.30762306 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023033204 estimated relative force accuracy = 6.9363809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.50482121 -11.285879 -26192.423 -26070.252 -65210.091 -0.012582023 -0.81144183 -0.0078338851 -260.25855 -25849.911 -25729.338 -64357.356 -0.012417492 -0.80083082 -0.0077314435 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3806528 -2.5284463 -6.9118225) to (4.3806528 2.5284463 6.9118225) with tilt (0 0 0) triclinic box = (-4.3806528 -2.529076 -6.9118225) to (4.3806528 2.529076 6.9118225) with tilt (0 0 0) triclinic box = (-4.3806528 -2.529076 -6.913544) to (4.3806528 2.529076 6.913544) with tilt (0 0 0) triclinic box = (-4.3806528 -2.529076 -6.913544) to (4.3806528 2.529076 6.913544) with tilt (0 0 0) triclinic box = (-4.3806528 -2.529076 -6.913544) to (4.3806528 2.529076 6.913544) with tilt (0 0 0) triclinic box = (-4.3806528 -2.529076 -6.913544) to (4.3806528 2.529076 6.913544) 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) = 0.30761153 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002304382 estimated relative force accuracy = 6.9395781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.50121267 -11.285678 -28118.176 -27996.427 -66778.194 -0.0059791418 -0.82832711 -0.010636015 -260.25391 -27750.482 -27630.325 -65904.953 -0.0059009541 -0.8174953 -0.010496931 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3817436 -2.529076 -6.913544) to (4.3817436 2.529076 6.913544) with tilt (0 0 0) triclinic box = (-4.3817436 -2.5297058 -6.913544) to (4.3817436 2.5297058 6.913544) with tilt (0 0 0) triclinic box = (-4.3817436 -2.5297058 -6.9152655) to (4.3817436 2.5297058 6.9152655) with tilt (0 0 0) triclinic box = (-4.3817436 -2.5297058 -6.9152655) to (4.3817436 2.5297058 6.9152655) with tilt (0 0 0) triclinic box = (-4.3817436 -2.5297058 -6.9152655) to (4.3817436 2.5297058 6.9152655) with tilt (0 0 0) triclinic box = (-4.3817436 -2.5297058 -6.9152655) to (4.3817436 2.5297058 6.9152655) 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) = 0.3076 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002305445 estimated relative force accuracy = 6.942779e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49761341 -11.285478 -30035.879 -29914.503 -68344.11 -0.011192975 -0.8360619 -0.0087548165 -260.24932 -29643.108 -29523.319 -67450.393 -0.011046607 -0.82512894 -0.0086403321 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3828344 -2.5297058 -6.9152655) to (4.3828344 2.5297058 6.9152655) with tilt (0 0 0) triclinic box = (-4.3828344 -2.5303355 -6.9152655) to (4.3828344 2.5303355 6.9152655) with tilt (0 0 0) triclinic box = (-4.3828344 -2.5303355 -6.916987) to (4.3828344 2.5303355 6.916987) with tilt (0 0 0) triclinic box = (-4.3828344 -2.5303355 -6.916987) to (4.3828344 2.5303355 6.916987) with tilt (0 0 0) triclinic box = (-4.3828344 -2.5303355 -6.916987) to (4.3828344 2.5303355 6.916987) with tilt (0 0 0) triclinic box = (-4.3828344 -2.5303355 -6.916987) to (4.3828344 2.5303355 6.916987) 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) = 0.30758847 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023065091 estimated relative force accuracy = 6.9459836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.4940213 -11.285267 -31944.092 -31823.049 -69901.345 -0.0064196233 -0.83366111 -0.0084943455 -260.24445 -31526.367 -31406.907 -68987.264 -0.0063356756 -0.82275955 -0.0083832672 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33720 ave 33720 max 33720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33720 Ave neighs/atom = 562 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3839252 -2.5303355 -6.916987) to (4.3839252 2.5303355 6.916987) with tilt (0 0 0) triclinic box = (-4.3839252 -2.5309653 -6.916987) to (4.3839252 2.5309653 6.916987) with tilt (0 0 0) triclinic box = (-4.3839252 -2.5309653 -6.9187085) to (4.3839252 2.5309653 6.9187085) with tilt (0 0 0) triclinic box = (-4.3839252 -2.5309653 -6.9187085) to (4.3839252 2.5309653 6.9187085) with tilt (0 0 0) triclinic box = (-4.3839252 -2.5309653 -6.9187085) to (4.3839252 2.5309653 6.9187085) with tilt (0 0 0) triclinic box = (-4.3839252 -2.5309653 -6.9187085) to (4.3839252 2.5309653 6.9187085) 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) = 0.30757695 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023075744 estimated relative force accuracy = 6.9491918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.49045103 -11.285054 -33842.543 -33721.933 -71450.804 -0.012113883 -0.87857233 -0.0088301439 -260.23954 -33399.993 -33280.96 -70516.461 -0.011955473 -0.86708347 -0.0087146744 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33720 ave 33720 max 33720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33720 Ave neighs/atom = 562 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.385016 -2.5309653 -6.9187085) to (4.385016 2.5309653 6.9187085) with tilt (0 0 0) triclinic box = (-4.385016 -2.531595 -6.9187085) to (4.385016 2.531595 6.9187085) with tilt (0 0 0) triclinic box = (-4.385016 -2.531595 -6.92043) to (4.385016 2.531595 6.92043) with tilt (0 0 0) triclinic box = (-4.385016 -2.531595 -6.92043) to (4.385016 2.531595 6.92043) with tilt (0 0 0) triclinic box = (-4.385016 -2.531595 -6.92043) to (4.385016 2.531595 6.92043) with tilt (0 0 0) triclinic box = (-4.385016 -2.531595 -6.92043) to (4.385016 2.531595 6.92043) 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) = 0.30756542 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002308641 estimated relative force accuracy = 6.9524038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 0 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.48688605 -11.284825 -35728.076 -35607.895 -72990.509 -0.0059392472 -0.87971035 -0.0069755767 -260.23425 -35260.869 -35142.26 -72036.031 -0.0058615813 -0.86820661 -0.0068843589 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33720 ave 33720 max 33720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33720 Ave neighs/atom = 562 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 909.10754806395766536 found at scale 0.99875000000000002665 at step number -5 Changing box ... triclinic box = (-4.357746 -2.531595 -6.92043) to (4.357746 2.531595 6.92043) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.92043) to (4.357746 2.5158513 6.92043) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) triclinic box = (-4.357746 -2.5158513 -6.8773925) to (4.357746 2.5158513 6.8773925) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30785379 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022823448 estimated relative force accuracy = 6.8732136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 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) Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_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 -11.287879 14518.583 14648.594 -31930.637 -0.0096197828 -0.50314616 -0.0087690143 -260.30468 14328.728 14457.038 -31513.088 -0.0094939875 -0.49656665 -0.0086543442 108 0 -11.28952 2025.8083 2036.8222 -5026.9167 -0.0070804483 -1.0028906 -0.0038481554 -260.34251 1999.3173 2010.1872 -4961.181 -0.0069878592 -0.98977609 -0.0037978341 Loop time of 0.415992 on 1 procs for 108 steps with 60 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -260.304675600656 -260.342507071188 -260.342507071188 Force two-norm initial, final = 330.02305 50.517226 Force max component initial, final = 277.22189 44.01711 Final line search alpha, max atom move = 2.7732469e-10 1.2207031e-08 Iterations, force evaluations = 108 147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12895 | 0.12895 | 0.12895 | 0.0 | 31.00 Bond | 5.2923e-05 | 5.2923e-05 | 5.2923e-05 | 0.0 | 0.01 Kspace | 0.09493 | 0.09493 | 0.09493 | 0.0 | 22.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029555 | 0.0029555 | 0.0029555 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.8377e-05 | 6.8377e-05 | 6.8377e-05 | 0.0 | 0.02 Other | | 0.189 | | | 45.44 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34800 ave 34800 max 34800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34800 Ave neighs/atom = 580 Ave special neighs/atom = 0 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) = 0.30783886 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022870831 estimated relative force accuracy = 6.8874828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 108 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 108 0.43354916 -11.28952 2025.815 2036.8284 -5026.9097 -0.0070810132 -1.0028889 -0.0038480072 -260.34251 1999.324 2010.1933 -4961.1742 -0.0069884167 -0.98977436 -0.0037976878 209 0.0018717716 -11.291912 -5181.4618 -5173.7378 3407.7075 0.0021905711 0.39271504 0.0026912532 -260.39768 -5113.7052 -5106.0823 3363.1458 0.0021619256 0.38757961 0.0026560604 Loop time of 0.158935 on 1 procs for 101 steps with 60 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 = -260.342506973956 -260.397676610789 -260.397675339734 Force two-norm initial, final = 65.396426 0.21859413 Force max component initial, final = 9.9978811 0.043164079 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 101 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.089776 | 0.089776 | 0.089776 | 0.0 | 56.49 Bond | 3.9878e-05 | 3.9878e-05 | 3.9878e-05 | 0.0 | 0.03 Kspace | 0.066388 | 0.066388 | 0.066388 | 0.0 | 41.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021821 | 0.0021821 | 0.0021821 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005487 | | | 0.35 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-4.3543918 -2.526634 -6.806367) to (4.3543918 2.526634 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3543918 -2.5140009 -6.806367) to (4.3543918 2.5140009 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3543918 -2.5140009 -6.7723351) to (4.3543918 2.5140009 6.7723351) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3543918 -2.5140009 -6.7723351) to (4.3543918 2.5140009 6.7723351) with tilt (-1.9154173e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3543918 -2.5140009 -6.7723351) to (4.3543918 2.5140009 6.7723351) with tilt (-1.9154173e-08 -3.5373433e-06 -7.4393785e-09) triclinic box = (-4.3543918 -2.5140009 -6.7723351) to (4.3543918 2.5140009 6.7723351) with tilt (-1.9154173e-08 -3.5373433e-06 -7.4021816e-09) 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) = 0.30806966 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022665574 estimated relative force accuracy = 6.8256704e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0526083 -11.290213 38849.755 38857.845 42408.629 0.0046268864 0.51954832 0.002348305 -260.3585 38341.727 38349.711 41854.063 0.0045663818 0.51275433 0.0023175968 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3554858 -2.5140009 -6.7723351) to (4.3554858 2.5140009 6.7723351) with tilt (-1.9154173e-08 -3.5373433e-06 -7.4021816e-09) triclinic box = (-4.3554858 -2.5146325 -6.7723351) to (4.3554858 2.5146325 6.7723351) with tilt (-1.9154173e-08 -3.5373433e-06 -7.4021816e-09) triclinic box = (-4.3554858 -2.5146325 -6.7740367) to (4.3554858 2.5146325 6.7740367) with tilt (-1.9154173e-08 -3.5373433e-06 -7.4021816e-09) triclinic box = (-4.3554858 -2.5146325 -6.7740367) to (4.3554858 2.5146325 6.7740367) with tilt (-1.9158985e-08 -3.5373433e-06 -7.4021816e-09) triclinic box = (-4.3554858 -2.5146325 -6.7740367) to (4.3554858 2.5146325 6.7740367) with tilt (-1.9158985e-08 -3.5382321e-06 -7.4021816e-09) triclinic box = (-4.3554858 -2.5146325 -6.7740367) to (4.3554858 2.5146325 6.7740367) with tilt (-1.9158985e-08 -3.5382321e-06 -7.4040415e-09) 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) = 0.30805812 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002267572 estimated relative force accuracy = 6.8287256e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.049832138 -11.290388 36538.999 36547.087 40362.536 0.0031334268 0.50871713 -0.004929356 -260.36254 36061.188 36069.17 39834.726 0.0030924519 0.50206477 -0.0048648962 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3565799 -2.5146325 -6.7740367) to (4.3565799 2.5146325 6.7740367) with tilt (-1.9158985e-08 -3.5382321e-06 -7.4040415e-09) triclinic box = (-4.3565799 -2.5152642 -6.7740367) to (4.3565799 2.5152642 6.7740367) with tilt (-1.9158985e-08 -3.5382321e-06 -7.4040415e-09) triclinic box = (-4.3565799 -2.5152642 -6.7757383) to (4.3565799 2.5152642 6.7757383) with tilt (-1.9158985e-08 -3.5382321e-06 -7.4040415e-09) triclinic box = (-4.3565799 -2.5152642 -6.7757383) to (4.3565799 2.5152642 6.7757383) with tilt (-1.9163798e-08 -3.5382321e-06 -7.4040415e-09) triclinic box = (-4.3565799 -2.5152642 -6.7757383) to (4.3565799 2.5152642 6.7757383) with tilt (-1.9163798e-08 -3.5391209e-06 -7.4040415e-09) triclinic box = (-4.3565799 -2.5152642 -6.7757383) to (4.3565799 2.5152642 6.7757383) with tilt (-1.9163798e-08 -3.5391209e-06 -7.4059013e-09) 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) = 0.30804657 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022685877 estimated relative force accuracy = 6.8317846e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.047068569 -11.290561 34239.402 34247.483 38325.761 0.0065783408 0.49691885 -0.003634194 -260.36653 33791.662 33799.638 37824.585 0.0064923176 0.49042077 -0.0035866707 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.357674 -2.5152642 -6.7757383) to (4.357674 2.5152642 6.7757383) with tilt (-1.9163798e-08 -3.5391209e-06 -7.4059013e-09) triclinic box = (-4.357674 -2.5158958 -6.7757383) to (4.357674 2.5158958 6.7757383) with tilt (-1.9163798e-08 -3.5391209e-06 -7.4059013e-09) triclinic box = (-4.357674 -2.5158958 -6.7774399) to (4.357674 2.5158958 6.7774399) with tilt (-1.9163798e-08 -3.5391209e-06 -7.4059013e-09) triclinic box = (-4.357674 -2.5158958 -6.7774399) to (4.357674 2.5158958 6.7774399) with tilt (-1.9168611e-08 -3.5391209e-06 -7.4059013e-09) triclinic box = (-4.357674 -2.5158958 -6.7774399) to (4.357674 2.5158958 6.7774399) with tilt (-1.9168611e-08 -3.5400096e-06 -7.4059013e-09) triclinic box = (-4.357674 -2.5158958 -6.7774399) to (4.357674 2.5158958 6.7774399) with tilt (-1.9168611e-08 -3.5400096e-06 -7.4077612e-09) 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) = 0.30803503 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022696047 estimated relative force accuracy = 6.8348473e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.044307365 -11.290719 31954.214 31962.245 36299.941 0.0018420465 0.49418373 0.0018120077 -260.37017 31536.357 31544.283 35825.256 0.0018179585 0.48772142 0.0017883125 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358768 -2.5158958 -6.7774399) to (4.358768 2.5158958 6.7774399) with tilt (-1.9168611e-08 -3.5400096e-06 -7.4077612e-09) triclinic box = (-4.358768 -2.5165275 -6.7774399) to (4.358768 2.5165275 6.7774399) with tilt (-1.9168611e-08 -3.5400096e-06 -7.4077612e-09) triclinic box = (-4.358768 -2.5165275 -6.7791415) to (4.358768 2.5165275 6.7791415) with tilt (-1.9168611e-08 -3.5400096e-06 -7.4077612e-09) triclinic box = (-4.358768 -2.5165275 -6.7791415) to (4.358768 2.5165275 6.7791415) with tilt (-1.9173423e-08 -3.5400096e-06 -7.4077612e-09) triclinic box = (-4.358768 -2.5165275 -6.7791415) to (4.358768 2.5165275 6.7791415) with tilt (-1.9173423e-08 -3.5408984e-06 -7.4077612e-09) triclinic box = (-4.358768 -2.5165275 -6.7791415) to (4.358768 2.5165275 6.7791415) with tilt (-1.9173423e-08 -3.5408984e-06 -7.409621e-09) 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) = 0.30802348 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002270623 estimated relative force accuracy = 6.8379137e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.041563177 -11.290868 29678.614 29686.651 34284.154 0.0064728208 0.49279539 0.0024370611 -260.37361 29290.515 29298.447 33835.829 0.0063881774 0.48635123 0.0024051923 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3598621 -2.5165275 -6.7791415) to (4.3598621 2.5165275 6.7791415) with tilt (-1.9173423e-08 -3.5408984e-06 -7.409621e-09) triclinic box = (-4.3598621 -2.5171591 -6.7791415) to (4.3598621 2.5171591 6.7791415) with tilt (-1.9173423e-08 -3.5408984e-06 -7.409621e-09) triclinic box = (-4.3598621 -2.5171591 -6.7808431) to (4.3598621 2.5171591 6.7808431) with tilt (-1.9173423e-08 -3.5408984e-06 -7.409621e-09) triclinic box = (-4.3598621 -2.5171591 -6.7808431) to (4.3598621 2.5171591 6.7808431) with tilt (-1.9178236e-08 -3.5408984e-06 -7.409621e-09) triclinic box = (-4.3598621 -2.5171591 -6.7808431) to (4.3598621 2.5171591 6.7808431) with tilt (-1.9178236e-08 -3.5417872e-06 -7.409621e-09) triclinic box = (-4.3598621 -2.5171591 -6.7808431) to (4.3598621 2.5171591 6.7808431) with tilt (-1.9178236e-08 -3.5417872e-06 -7.4114809e-09) 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) = 0.30801194 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022716425 estimated relative force accuracy = 6.8409838e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.038834122 -11.291006 27414.191 27422.201 32279.743 0.0070803009 0.48074119 0.00096191353 -260.37678 27055.703 27063.608 31857.629 0.0069877137 0.47445466 0.00094933484 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3609562 -2.5171591 -6.7808431) to (4.3609562 2.5171591 6.7808431) with tilt (-1.9178236e-08 -3.5417872e-06 -7.4114809e-09) triclinic box = (-4.3609562 -2.5177908 -6.7808431) to (4.3609562 2.5177908 6.7808431) with tilt (-1.9178236e-08 -3.5417872e-06 -7.4114809e-09) triclinic box = (-4.3609562 -2.5177908 -6.7825447) to (4.3609562 2.5177908 6.7825447) with tilt (-1.9178236e-08 -3.5417872e-06 -7.4114809e-09) triclinic box = (-4.3609562 -2.5177908 -6.7825447) to (4.3609562 2.5177908 6.7825447) with tilt (-1.9183048e-08 -3.5417872e-06 -7.4114809e-09) triclinic box = (-4.3609562 -2.5177908 -6.7825447) to (4.3609562 2.5177908 6.7825447) with tilt (-1.9183048e-08 -3.542676e-06 -7.4114809e-09) triclinic box = (-4.3609562 -2.5177908 -6.7825447) to (4.3609562 2.5177908 6.7825447) with tilt (-1.9183048e-08 -3.542676e-06 -7.4133407e-09) 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) = 0.3080004 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022726632 estimated relative force accuracy = 6.8440577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.036110723 -11.291141 25161.041 25169.04 30284.276 0.0071727561 0.48061176 0.0016575279 -260.37989 24832.017 24839.911 29888.257 0.0070789599 0.47432693 0.0016358529 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3620502 -2.5177908 -6.7825447) to (4.3620502 2.5177908 6.7825447) with tilt (-1.9183048e-08 -3.542676e-06 -7.4133407e-09) triclinic box = (-4.3620502 -2.5184225 -6.7825447) to (4.3620502 2.5184225 6.7825447) with tilt (-1.9183048e-08 -3.542676e-06 -7.4133407e-09) triclinic box = (-4.3620502 -2.5184225 -6.7842463) to (4.3620502 2.5184225 6.7842463) with tilt (-1.9183048e-08 -3.542676e-06 -7.4133407e-09) triclinic box = (-4.3620502 -2.5184225 -6.7842463) to (4.3620502 2.5184225 6.7842463) with tilt (-1.9187861e-08 -3.542676e-06 -7.4133407e-09) triclinic box = (-4.3620502 -2.5184225 -6.7842463) to (4.3620502 2.5184225 6.7842463) with tilt (-1.9187861e-08 -3.5435648e-06 -7.4133407e-09) triclinic box = (-4.3620502 -2.5184225 -6.7842463) to (4.3620502 2.5184225 6.7842463) with tilt (-1.9187861e-08 -3.5435648e-06 -7.4152006e-09) 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) = 0.30798885 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022736851 estimated relative force accuracy = 6.8471353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.033400131 -11.29126 22920.125 22928.103 28299.157 -6.3763468e-05 0.47904885 -0.0029383361 -260.38264 22620.404 22628.278 27929.097 -6.292965e-05 0.47278446 -0.0028999122 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3631443 -2.5184225 -6.7842463) to (4.3631443 2.5184225 6.7842463) with tilt (-1.9187861e-08 -3.5435648e-06 -7.4152006e-09) triclinic box = (-4.3631443 -2.5190541 -6.7842463) to (4.3631443 2.5190541 6.7842463) with tilt (-1.9187861e-08 -3.5435648e-06 -7.4152006e-09) triclinic box = (-4.3631443 -2.5190541 -6.7859479) to (4.3631443 2.5190541 6.7859479) with tilt (-1.9187861e-08 -3.5435648e-06 -7.4152006e-09) triclinic box = (-4.3631443 -2.5190541 -6.7859479) to (4.3631443 2.5190541 6.7859479) with tilt (-1.9192674e-08 -3.5435648e-06 -7.4152006e-09) triclinic box = (-4.3631443 -2.5190541 -6.7859479) to (4.3631443 2.5190541 6.7859479) with tilt (-1.9192674e-08 -3.5444535e-06 -7.4152006e-09) triclinic box = (-4.3631443 -2.5190541 -6.7859479) to (4.3631443 2.5190541 6.7859479) with tilt (-1.9192674e-08 -3.5444535e-06 -7.4170604e-09) 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) = 0.30797731 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022747083 estimated relative force accuracy = 6.8502166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.030705792 -11.291367 20693.059 20701.044 26324.719 0.0013705105 0.46015938 0.0029147064 -260.38511 20422.461 20430.342 25980.478 0.0013525887 0.454142 0.0028765916 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3642384 -2.5190541 -6.7859479) to (4.3642384 2.5190541 6.7859479) with tilt (-1.9192674e-08 -3.5444535e-06 -7.4170604e-09) triclinic box = (-4.3642384 -2.5196858 -6.7859479) to (4.3642384 2.5196858 6.7859479) with tilt (-1.9192674e-08 -3.5444535e-06 -7.4170604e-09) triclinic box = (-4.3642384 -2.5196858 -6.7876495) to (4.3642384 2.5196858 6.7876495) with tilt (-1.9192674e-08 -3.5444535e-06 -7.4170604e-09) triclinic box = (-4.3642384 -2.5196858 -6.7876495) to (4.3642384 2.5196858 6.7876495) with tilt (-1.9197486e-08 -3.5444535e-06 -7.4170604e-09) triclinic box = (-4.3642384 -2.5196858 -6.7876495) to (4.3642384 2.5196858 6.7876495) with tilt (-1.9197486e-08 -3.5453423e-06 -7.4170604e-09) triclinic box = (-4.3642384 -2.5196858 -6.7876495) to (4.3642384 2.5196858 6.7876495) with tilt (-1.9197486e-08 -3.5453423e-06 -7.4189202e-09) 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) = 0.30796577 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022757328 estimated relative force accuracy = 6.8533016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0280236 -11.291464 18474.648 18482.597 24360.866 0.0078008295 0.45706566 -0.0018260409 -260.38734 18233.06 18240.905 24042.305 0.0076988201 0.45108873 -0.0018021623 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3653325 -2.5196858 -6.7876495) to (4.3653325 2.5196858 6.7876495) with tilt (-1.9197486e-08 -3.5453423e-06 -7.4189202e-09) triclinic box = (-4.3653325 -2.5203174 -6.7876495) to (4.3653325 2.5203174 6.7876495) with tilt (-1.9197486e-08 -3.5453423e-06 -7.4189202e-09) triclinic box = (-4.3653325 -2.5203174 -6.7893511) to (4.3653325 2.5203174 6.7893511) with tilt (-1.9197486e-08 -3.5453423e-06 -7.4189202e-09) triclinic box = (-4.3653325 -2.5203174 -6.7893511) to (4.3653325 2.5203174 6.7893511) with tilt (-1.9202299e-08 -3.5453423e-06 -7.4189202e-09) triclinic box = (-4.3653325 -2.5203174 -6.7893511) to (4.3653325 2.5203174 6.7893511) with tilt (-1.9202299e-08 -3.5462311e-06 -7.4189202e-09) triclinic box = (-4.3653325 -2.5203174 -6.7893511) to (4.3653325 2.5203174 6.7893511) with tilt (-1.9202299e-08 -3.5462311e-06 -7.4207801e-09) 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) = 0.30795423 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022767584 estimated relative force accuracy = 6.8563904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.025342712 -11.291559 16267.23 16275.155 22406.008 0.0016474979 0.45311663 0.0012262464 -260.38953 16054.508 16062.329 22113.011 0.001625954 0.44719135 0.0012102111 Loop time of 8.91e-07 on 1 procs for 0 steps with 60 atoms 224.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.91e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3664265 -2.5203174 -6.7893511) to (4.3664265 2.5203174 6.7893511) with tilt (-1.9202299e-08 -3.5462311e-06 -7.4207801e-09) triclinic box = (-4.3664265 -2.5209491 -6.7893511) to (4.3664265 2.5209491 6.7893511) with tilt (-1.9202299e-08 -3.5462311e-06 -7.4207801e-09) triclinic box = (-4.3664265 -2.5209491 -6.7910526) to (4.3664265 2.5209491 6.7910526) with tilt (-1.9202299e-08 -3.5462311e-06 -7.4207801e-09) triclinic box = (-4.3664265 -2.5209491 -6.7910526) to (4.3664265 2.5209491 6.7910526) with tilt (-1.9207111e-08 -3.5462311e-06 -7.4207801e-09) triclinic box = (-4.3664265 -2.5209491 -6.7910526) to (4.3664265 2.5209491 6.7910526) with tilt (-1.9207111e-08 -3.5471199e-06 -7.4207801e-09) triclinic box = (-4.3664265 -2.5209491 -6.7910526) to (4.3664265 2.5209491 6.7910526) with tilt (-1.9207111e-08 -3.5471199e-06 -7.4226399e-09) 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) = 0.30794269 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022777853 estimated relative force accuracy = 6.8594829e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.022677827 -11.291638 14072.502 14080.394 20460.836 0.0068644263 0.44406872 0.0016102497 -260.39136 13888.48 13896.269 20193.275 0.006774662 0.43826175 0.0015891929 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3675206 -2.5209491 -6.7910526) to (4.3675206 2.5209491 6.7910526) with tilt (-1.9207111e-08 -3.5471199e-06 -7.4226399e-09) triclinic box = (-4.3675206 -2.5215808 -6.7910526) to (4.3675206 2.5215808 6.7910526) with tilt (-1.9207111e-08 -3.5471199e-06 -7.4226399e-09) triclinic box = (-4.3675206 -2.5215808 -6.7927542) to (4.3675206 2.5215808 6.7927542) with tilt (-1.9207111e-08 -3.5471199e-06 -7.4226399e-09) triclinic box = (-4.3675206 -2.5215808 -6.7927542) to (4.3675206 2.5215808 6.7927542) with tilt (-1.9211924e-08 -3.5471199e-06 -7.4226399e-09) triclinic box = (-4.3675206 -2.5215808 -6.7927542) to (4.3675206 2.5215808 6.7927542) with tilt (-1.9211924e-08 -3.5480087e-06 -7.4226399e-09) triclinic box = (-4.3675206 -2.5215808 -6.7927542) to (4.3675206 2.5215808 6.7927542) with tilt (-1.9211924e-08 -3.5480087e-06 -7.4244998e-09) 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) = 0.30793115 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022788135 estimated relative force accuracy = 6.8625791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.020028044 -11.291705 11889.159 11897.057 18529.101 -0.000391073 0.43495575 0.0050928499 -260.3929 11733.688 11741.483 18286.801 -0.00038595904 0.42926795 0.005026252 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3686147 -2.5215808 -6.7927542) to (4.3686147 2.5215808 6.7927542) with tilt (-1.9211924e-08 -3.5480087e-06 -7.4244998e-09) triclinic box = (-4.3686147 -2.5222124 -6.7927542) to (4.3686147 2.5222124 6.7927542) with tilt (-1.9211924e-08 -3.5480087e-06 -7.4244998e-09) triclinic box = (-4.3686147 -2.5222124 -6.7944558) to (4.3686147 2.5222124 6.7944558) with tilt (-1.9211924e-08 -3.5480087e-06 -7.4244998e-09) triclinic box = (-4.3686147 -2.5222124 -6.7944558) to (4.3686147 2.5222124 6.7944558) with tilt (-1.9216737e-08 -3.5480087e-06 -7.4244998e-09) triclinic box = (-4.3686147 -2.5222124 -6.7944558) to (4.3686147 2.5222124 6.7944558) with tilt (-1.9216737e-08 -3.5488974e-06 -7.4244998e-09) triclinic box = (-4.3686147 -2.5222124 -6.7944558) to (4.3686147 2.5222124 6.7944558) with tilt (-1.9216737e-08 -3.5488974e-06 -7.4263596e-09) 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) = 0.30791961 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022798429 estimated relative force accuracy = 6.8656791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.017386881 -11.291766 9715.6292 9723.4657 16605.141 0.0037132697 0.43389811 0.0025665803 -260.3943 9588.5805 9596.3146 16388 0.0036647122 0.42822414 0.0025330178 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3697087 -2.5222124 -6.7944558) to (4.3697087 2.5222124 6.7944558) with tilt (-1.9216737e-08 -3.5488974e-06 -7.4263596e-09) triclinic box = (-4.3697087 -2.5228441 -6.7944558) to (4.3697087 2.5228441 6.7944558) with tilt (-1.9216737e-08 -3.5488974e-06 -7.4263596e-09) triclinic box = (-4.3697087 -2.5228441 -6.7961574) to (4.3697087 2.5228441 6.7961574) with tilt (-1.9216737e-08 -3.5488974e-06 -7.4263596e-09) triclinic box = (-4.3697087 -2.5228441 -6.7961574) to (4.3697087 2.5228441 6.7961574) with tilt (-1.9221549e-08 -3.5488974e-06 -7.4263596e-09) triclinic box = (-4.3697087 -2.5228441 -6.7961574) to (4.3697087 2.5228441 6.7961574) with tilt (-1.9221549e-08 -3.5497862e-06 -7.4263596e-09) triclinic box = (-4.3697087 -2.5228441 -6.7961574) to (4.3697087 2.5228441 6.7961574) with tilt (-1.9221549e-08 -3.5497862e-06 -7.4282195e-09) 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) = 0.30790807 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022808735 estimated relative force accuracy = 6.8687828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.014751617 -11.291815 7554.6263 7562.4786 14689.557 0.0076805436 0.43280109 -0.00038243697 -260.39545 7455.8365 7463.5861 14497.465 0.0075801072 0.42714147 -0.00037743594 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3708028 -2.5228441 -6.7961574) to (4.3708028 2.5228441 6.7961574) with tilt (-1.9221549e-08 -3.5497862e-06 -7.4282195e-09) triclinic box = (-4.3708028 -2.5234757 -6.7961574) to (4.3708028 2.5234757 6.7961574) with tilt (-1.9221549e-08 -3.5497862e-06 -7.4282195e-09) triclinic box = (-4.3708028 -2.5234757 -6.797859) to (4.3708028 2.5234757 6.797859) with tilt (-1.9221549e-08 -3.5497862e-06 -7.4282195e-09) triclinic box = (-4.3708028 -2.5234757 -6.797859) to (4.3708028 2.5234757 6.797859) with tilt (-1.9226362e-08 -3.5497862e-06 -7.4282195e-09) triclinic box = (-4.3708028 -2.5234757 -6.797859) to (4.3708028 2.5234757 6.797859) with tilt (-1.9226362e-08 -3.550675e-06 -7.4282195e-09) triclinic box = (-4.3708028 -2.5234757 -6.797859) to (4.3708028 2.5234757 6.797859) with tilt (-1.9226362e-08 -3.550675e-06 -7.4300793e-09) 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) = 0.30789654 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022819053 estimated relative force accuracy = 6.8718901e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.012130515 -11.291861 5402.9489 5410.7757 12784.626 0.0048609015 0.42390478 -0.004911276 -260.3965 5332.296 5340.0204 12617.445 0.0047973368 0.41836149 -0.0048470526 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3718969 -2.5234757 -6.797859) to (4.3718969 2.5234757 6.797859) with tilt (-1.9226362e-08 -3.550675e-06 -7.4300793e-09) triclinic box = (-4.3718969 -2.5241074 -6.797859) to (4.3718969 2.5241074 6.797859) with tilt (-1.9226362e-08 -3.550675e-06 -7.4300793e-09) triclinic box = (-4.3718969 -2.5241074 -6.7995606) to (4.3718969 2.5241074 6.7995606) with tilt (-1.9226362e-08 -3.550675e-06 -7.4300793e-09) triclinic box = (-4.3718969 -2.5241074 -6.7995606) to (4.3718969 2.5241074 6.7995606) with tilt (-1.9231174e-08 -3.550675e-06 -7.4300793e-09) triclinic box = (-4.3718969 -2.5241074 -6.7995606) to (4.3718969 2.5241074 6.7995606) with tilt (-1.9231174e-08 -3.5515638e-06 -7.4300793e-09) triclinic box = (-4.3718969 -2.5241074 -6.7995606) to (4.3718969 2.5241074 6.7995606) with tilt (-1.9231174e-08 -3.5515638e-06 -7.4319392e-09) 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) = 0.307885 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022829384 estimated relative force accuracy = 6.8750012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0095229487 -11.29189 3262.9529 3270.7792 10890.567 0.0036028242 0.41713619 0.0050187978 -260.39718 3220.2841 3228.008 10748.154 0.003555711 0.41168142 0.0049531683 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3729909 -2.5241074 -6.7995606) to (4.3729909 2.5241074 6.7995606) with tilt (-1.9231174e-08 -3.5515638e-06 -7.4319392e-09) triclinic box = (-4.3729909 -2.524739 -6.7995606) to (4.3729909 2.524739 6.7995606) with tilt (-1.9231174e-08 -3.5515638e-06 -7.4319392e-09) triclinic box = (-4.3729909 -2.524739 -6.8012622) to (4.3729909 2.524739 6.8012622) with tilt (-1.9231174e-08 -3.5515638e-06 -7.4319392e-09) triclinic box = (-4.3729909 -2.524739 -6.8012622) to (4.3729909 2.524739 6.8012622) with tilt (-1.9235987e-08 -3.5515638e-06 -7.4319392e-09) triclinic box = (-4.3729909 -2.524739 -6.8012622) to (4.3729909 2.524739 6.8012622) with tilt (-1.9235987e-08 -3.5524526e-06 -7.4319392e-09) triclinic box = (-4.3729909 -2.524739 -6.8012622) to (4.3729909 2.524739 6.8012622) with tilt (-1.9235987e-08 -3.5524526e-06 -7.433799e-09) 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) = 0.30787347 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022839727 estimated relative force accuracy = 6.8781161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0069226229 -11.291913 1134.3514 1142.173 9004.8516 -0.0034740755 0.41661098 0.0061285671 -260.39769 1119.5178 1127.2372 8887.0976 -0.0034286459 0.41116307 0.0060484255 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.374085 -2.524739 -6.8012622) to (4.374085 2.524739 6.8012622) with tilt (-1.9235987e-08 -3.5524526e-06 -7.433799e-09) triclinic box = (-4.374085 -2.5253707 -6.8012622) to (4.374085 2.5253707 6.8012622) with tilt (-1.9235987e-08 -3.5524526e-06 -7.433799e-09) triclinic box = (-4.374085 -2.5253707 -6.8029638) to (4.374085 2.5253707 6.8029638) with tilt (-1.9235987e-08 -3.5524526e-06 -7.433799e-09) triclinic box = (-4.374085 -2.5253707 -6.8029638) to (4.374085 2.5253707 6.8029638) with tilt (-1.92408e-08 -3.5524526e-06 -7.433799e-09) triclinic box = (-4.374085 -2.5253707 -6.8029638) to (4.374085 2.5253707 6.8029638) with tilt (-1.92408e-08 -3.5533413e-06 -7.433799e-09) triclinic box = (-4.374085 -2.5253707 -6.8029638) to (4.374085 2.5253707 6.8029638) with tilt (-1.92408e-08 -3.5533413e-06 -7.4356588e-09) 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) = 0.30786193 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022850083 estimated relative force accuracy = 6.8812346e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0043323406 -11.291923 -982.96377 -975.18238 7128.9801 0.0061956253 0.39856478 -0.0024324671 -260.39794 -970.10982 -962.43018 7035.7563 0.0061146068 0.39335286 -0.0024006584 Loop time of 9.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3751791 -2.5253707 -6.8029638) to (4.3751791 2.5253707 6.8029638) with tilt (-1.92408e-08 -3.5533413e-06 -7.4356588e-09) triclinic box = (-4.3751791 -2.5260024 -6.8029638) to (4.3751791 2.5260024 6.8029638) with tilt (-1.92408e-08 -3.5533413e-06 -7.4356588e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.92408e-08 -3.5533413e-06 -7.4356588e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5533413e-06 -7.4356588e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4356588e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4375187e-09) 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) = 0.3078504 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022860451 estimated relative force accuracy = 6.8843568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0017475166 -11.291926 -3085.7083 -3077.946 5262.7786 0.0055782953 0.40220517 -0.001829505 -260.39799 -3045.3573 -3037.6966 5193.9586 0.0055053494 0.39694564 -0.001805581 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3762731 -2.5260024 -6.8046654) to (4.3762731 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4375187e-09) triclinic box = (-4.3762731 -2.526634 -6.8046654) to (4.3762731 2.526634 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4375187e-09) triclinic box = (-4.3762731 -2.526634 -6.806367) to (4.3762731 2.526634 6.806367) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4375187e-09) triclinic box = (-4.3762731 -2.526634 -6.806367) to (4.3762731 2.526634 6.806367) with tilt (-1.9250425e-08 -3.5542301e-06 -7.4375187e-09) triclinic box = (-4.3762731 -2.526634 -6.806367) to (4.3762731 2.526634 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4375187e-09) triclinic box = (-4.3762731 -2.526634 -6.806367) to (4.3762731 2.526634 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) 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) = 0.30783886 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022870831 estimated relative force accuracy = 6.8874828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0018717716 -11.291912 -5181.4618 -5173.7378 3407.7075 0.0021905837 0.39271504 0.0026912507 -260.39768 -5113.7052 -5106.0823 3363.1458 0.0021619381 0.38757961 0.0026560579 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3773672 -2.526634 -6.806367) to (4.3773672 2.526634 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3773672 -2.5272657 -6.806367) to (4.3773672 2.5272657 6.806367) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3773672 -2.5272657 -6.8080686) to (4.3773672 2.5272657 6.8080686) with tilt (-1.9250425e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3773672 -2.5272657 -6.8080686) to (4.3773672 2.5272657 6.8080686) with tilt (-1.9255237e-08 -3.5551189e-06 -7.4393785e-09) triclinic box = (-4.3773672 -2.5272657 -6.8080686) to (4.3773672 2.5272657 6.8080686) with tilt (-1.9255237e-08 -3.5560077e-06 -7.4393785e-09) triclinic box = (-4.3773672 -2.5272657 -6.8080686) to (4.3773672 2.5272657 6.8080686) with tilt (-1.9255237e-08 -3.5560077e-06 -7.4412384e-09) 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) = 0.30782733 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022881223 estimated relative force accuracy = 6.8906125e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0034555795 -11.2919 -7266.6628 -7258.9123 1560.0919 0.0045060513 0.39458812 0.0021555318 -260.3974 -7171.6386 -7163.9894 1539.691 0.0044471268 0.3894282 0.0021273445 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3784613 -2.5272657 -6.8080686) to (4.3784613 2.5272657 6.8080686) with tilt (-1.9255237e-08 -3.5560077e-06 -7.4412384e-09) triclinic box = (-4.3784613 -2.5278973 -6.8080686) to (4.3784613 2.5278973 6.8080686) with tilt (-1.9255237e-08 -3.5560077e-06 -7.4412384e-09) triclinic box = (-4.3784613 -2.5278973 -6.8097702) to (4.3784613 2.5278973 6.8097702) with tilt (-1.9255237e-08 -3.5560077e-06 -7.4412384e-09) triclinic box = (-4.3784613 -2.5278973 -6.8097702) to (4.3784613 2.5278973 6.8097702) with tilt (-1.926005e-08 -3.5560077e-06 -7.4412384e-09) triclinic box = (-4.3784613 -2.5278973 -6.8097702) to (4.3784613 2.5278973 6.8097702) with tilt (-1.926005e-08 -3.5568965e-06 -7.4412384e-09) triclinic box = (-4.3784613 -2.5278973 -6.8097702) to (4.3784613 2.5278973 6.8097702) with tilt (-1.926005e-08 -3.5568965e-06 -7.4430982e-09) 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) = 0.3078158 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022891628 estimated relative force accuracy = 6.8937459e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0060018345 -11.291877 -9341.8535 -9334.132 -277.79757 0.0055585295 0.38133638 0.0055127604 -260.39688 -9219.6926 -9212.072 -274.16489 0.005485842 0.37634975 0.0054406715 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3795553 -2.5278973 -6.8097702) to (4.3795553 2.5278973 6.8097702) with tilt (-1.926005e-08 -3.5568965e-06 -7.4430982e-09) triclinic box = (-4.3795553 -2.528529 -6.8097702) to (4.3795553 2.528529 6.8097702) with tilt (-1.926005e-08 -3.5568965e-06 -7.4430982e-09) triclinic box = (-4.3795553 -2.528529 -6.8114717) to (4.3795553 2.528529 6.8114717) with tilt (-1.926005e-08 -3.5568965e-06 -7.4430982e-09) triclinic box = (-4.3795553 -2.528529 -6.8114717) to (4.3795553 2.528529 6.8114717) with tilt (-1.9264863e-08 -3.5568965e-06 -7.4430982e-09) triclinic box = (-4.3795553 -2.528529 -6.8114717) to (4.3795553 2.528529 6.8114717) with tilt (-1.9264863e-08 -3.5577852e-06 -7.4430982e-09) triclinic box = (-4.3795553 -2.528529 -6.8114717) to (4.3795553 2.528529 6.8114717) with tilt (-1.9264863e-08 -3.5577852e-06 -7.4449581e-09) 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) = 0.30780426 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022902045 estimated relative force accuracy = 6.896883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.0085341664 -11.291843 -11405.742 -11398.031 -2105.2558 0.0068835142 0.36566797 0.0031675446 -260.39609 -11256.592 -11248.982 -2077.7259 0.0067935004 0.36088623 0.0031261235 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3806494 -2.528529 -6.8114717) to (4.3806494 2.528529 6.8114717) with tilt (-1.9264863e-08 -3.5577852e-06 -7.4449581e-09) triclinic box = (-4.3806494 -2.5291607 -6.8114717) to (4.3806494 2.5291607 6.8114717) with tilt (-1.9264863e-08 -3.5577852e-06 -7.4449581e-09) triclinic box = (-4.3806494 -2.5291607 -6.8131733) to (4.3806494 2.5291607 6.8131733) with tilt (-1.9264863e-08 -3.5577852e-06 -7.4449581e-09) triclinic box = (-4.3806494 -2.5291607 -6.8131733) to (4.3806494 2.5291607 6.8131733) with tilt (-1.9269675e-08 -3.5577852e-06 -7.4449581e-09) triclinic box = (-4.3806494 -2.5291607 -6.8131733) to (4.3806494 2.5291607 6.8131733) with tilt (-1.9269675e-08 -3.558674e-06 -7.4449581e-09) triclinic box = (-4.3806494 -2.5291607 -6.8131733) to (4.3806494 2.5291607 6.8131733) with tilt (-1.9269675e-08 -3.558674e-06 -7.4468179e-09) 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) = 0.30779273 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022912475 estimated relative force accuracy = 6.9000238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.011059581 -11.291796 -13458.954 -13451.276 -3925.7744 0.0036899991 0.37717489 -0.00040492971 -260.39499 -13282.955 -13275.377 -3874.4381 0.003641746 0.37224267 -0.00039963455 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3817435 -2.5291607 -6.8131733) to (4.3817435 2.5291607 6.8131733) with tilt (-1.9269675e-08 -3.558674e-06 -7.4468179e-09) triclinic box = (-4.3817435 -2.5297923 -6.8131733) to (4.3817435 2.5297923 6.8131733) with tilt (-1.9269675e-08 -3.558674e-06 -7.4468179e-09) triclinic box = (-4.3817435 -2.5297923 -6.8148749) to (4.3817435 2.5297923 6.8148749) with tilt (-1.9269675e-08 -3.558674e-06 -7.4468179e-09) triclinic box = (-4.3817435 -2.5297923 -6.8148749) to (4.3817435 2.5297923 6.8148749) with tilt (-1.9274488e-08 -3.558674e-06 -7.4468179e-09) triclinic box = (-4.3817435 -2.5297923 -6.8148749) to (4.3817435 2.5297923 6.8148749) with tilt (-1.9274488e-08 -3.5595628e-06 -7.4468179e-09) triclinic box = (-4.3817435 -2.5297923 -6.8148749) to (4.3817435 2.5297923 6.8148749) with tilt (-1.9274488e-08 -3.5595628e-06 -7.4486778e-09) 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) = 0.3077812 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022922917 estimated relative force accuracy = 6.9031683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.013574266 -11.291732 -15496.582 -15488.909 -5734.7795 0.0032345756 0.36395718 0.0068798361 -260.39352 -15293.938 -15286.365 -5659.7873 0.0031922779 0.3591978 0.0067898703 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3828375 -2.5297923 -6.8148749) to (4.3828375 2.5297923 6.8148749) with tilt (-1.9274488e-08 -3.5595628e-06 -7.4486778e-09) triclinic box = (-4.3828375 -2.530424 -6.8148749) to (4.3828375 2.530424 6.8148749) with tilt (-1.9274488e-08 -3.5595628e-06 -7.4486778e-09) triclinic box = (-4.3828375 -2.530424 -6.8165765) to (4.3828375 2.530424 6.8165765) with tilt (-1.9274488e-08 -3.5595628e-06 -7.4486778e-09) triclinic box = (-4.3828375 -2.530424 -6.8165765) to (4.3828375 2.530424 6.8165765) with tilt (-1.92793e-08 -3.5595628e-06 -7.4486778e-09) triclinic box = (-4.3828375 -2.530424 -6.8165765) to (4.3828375 2.530424 6.8165765) with tilt (-1.92793e-08 -3.5604516e-06 -7.4486778e-09) triclinic box = (-4.3828375 -2.530424 -6.8165765) to (4.3828375 2.530424 6.8165765) with tilt (-1.92793e-08 -3.5604516e-06 -7.4505376e-09) 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) = 0.30580437 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026570886 estimated relative force accuracy = 8.0017435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.016076658 -11.291674 -17528.307 -17520.665 -7534.9969 0.0012396598 0.35336471 0.0043822076 -260.3922 -17299.094 -17291.552 -7436.4638 0.0012234491 0.34874385 0.0043249027 Loop time of 9.32e-07 on 1 procs for 0 steps with 60 atoms 107.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3839316 -2.530424 -6.8165765) to (4.3839316 2.530424 6.8165765) with tilt (-1.92793e-08 -3.5604516e-06 -7.4505376e-09) triclinic box = (-4.3839316 -2.5310556 -6.8165765) to (4.3839316 2.5310556 6.8165765) with tilt (-1.92793e-08 -3.5604516e-06 -7.4505376e-09) triclinic box = (-4.3839316 -2.5310556 -6.8182781) to (4.3839316 2.5310556 6.8182781) with tilt (-1.92793e-08 -3.5604516e-06 -7.4505376e-09) triclinic box = (-4.3839316 -2.5310556 -6.8182781) to (4.3839316 2.5310556 6.8182781) with tilt (-1.9284113e-08 -3.5604516e-06 -7.4505376e-09) triclinic box = (-4.3839316 -2.5310556 -6.8182781) to (4.3839316 2.5310556 6.8182781) with tilt (-1.9284113e-08 -3.5613403e-06 -7.4505376e-09) triclinic box = (-4.3839316 -2.5310556 -6.8182781) to (4.3839316 2.5310556 6.8182781) with tilt (-1.9284113e-08 -3.5613403e-06 -7.4523975e-09) 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) = 0.30579235 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026584968 estimated relative force accuracy = 8.0059841e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.018568425 -11.291599 -19549.418 -19541.805 -9324.4577 0.005342445 0.35319741 0.0025022635 -260.39046 -19293.776 -19286.262 -9202.5243 0.0052725833 0.34857874 0.002469542 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3850257 -2.5310556 -6.8182781) to (4.3850257 2.5310556 6.8182781) with tilt (-1.9284113e-08 -3.5613403e-06 -7.4523975e-09) triclinic box = (-4.3850257 -2.5316873 -6.8182781) to (4.3850257 2.5316873 6.8182781) with tilt (-1.9284113e-08 -3.5613403e-06 -7.4523975e-09) triclinic box = (-4.3850257 -2.5316873 -6.8199797) to (4.3850257 2.5316873 6.8199797) with tilt (-1.9284113e-08 -3.5613403e-06 -7.4523975e-09) triclinic box = (-4.3850257 -2.5316873 -6.8199797) to (4.3850257 2.5316873 6.8199797) with tilt (-1.9288926e-08 -3.5613403e-06 -7.4523975e-09) triclinic box = (-4.3850257 -2.5316873 -6.8199797) to (4.3850257 2.5316873 6.8199797) with tilt (-1.9288926e-08 -3.5622291e-06 -7.4523975e-09) triclinic box = (-4.3850257 -2.5316873 -6.8199797) to (4.3850257 2.5316873 6.8199797) with tilt (-1.9288926e-08 -3.5622291e-06 -7.4542573e-09) 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) = 0.30774662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022954316 estimated relative force accuracy = 6.912624e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.021053498 -11.291514 -21561.004 -21553.402 -11105.8 0.0051650113 0.34116612 0.0044077832 -260.3885 -21279.056 -21271.554 -10960.573 0.0050974698 0.33670478 0.0043501438 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3861198 -2.5316873 -6.8199797) to (4.3861198 2.5316873 6.8199797) with tilt (-1.9288926e-08 -3.5622291e-06 -7.4542573e-09) triclinic box = (-4.3861198 -2.532319 -6.8199797) to (4.3861198 2.532319 6.8199797) with tilt (-1.9288926e-08 -3.5622291e-06 -7.4542573e-09) triclinic box = (-4.3861198 -2.532319 -6.8216813) to (4.3861198 2.532319 6.8216813) with tilt (-1.9288926e-08 -3.5622291e-06 -7.4542573e-09) triclinic box = (-4.3861198 -2.532319 -6.8216813) to (4.3861198 2.532319 6.8216813) with tilt (-1.9293738e-08 -3.5622291e-06 -7.4542573e-09) triclinic box = (-4.3861198 -2.532319 -6.8216813) to (4.3861198 2.532319 6.8216813) with tilt (-1.9293738e-08 -3.5631179e-06 -7.4542573e-09) triclinic box = (-4.3861198 -2.532319 -6.8216813) to (4.3861198 2.532319 6.8216813) with tilt (-1.9293738e-08 -3.5631179e-06 -7.4561171e-09) 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) = 0.30773509 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022964807 estimated relative force accuracy = 6.9157833e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.023527489 -11.291432 -23562.825 -23555.21 -12878.404 0.003133322 0.34057134 -0.0095959134 -260.38661 -23254.701 -23247.185 -12709.996 0.0030923484 0.33611778 -0.0094704302 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3872138 -2.532319 -6.8216813) to (4.3872138 2.532319 6.8216813) with tilt (-1.9293738e-08 -3.5631179e-06 -7.4561171e-09) triclinic box = (-4.3872138 -2.5329506 -6.8216813) to (4.3872138 2.5329506 6.8216813) with tilt (-1.9293738e-08 -3.5631179e-06 -7.4561171e-09) triclinic box = (-4.3872138 -2.5329506 -6.8233829) to (4.3872138 2.5329506 6.8233829) with tilt (-1.9293738e-08 -3.5631179e-06 -7.4561171e-09) triclinic box = (-4.3872138 -2.5329506 -6.8233829) to (4.3872138 2.5329506 6.8233829) with tilt (-1.9298551e-08 -3.5631179e-06 -7.4561171e-09) triclinic box = (-4.3872138 -2.5329506 -6.8233829) to (4.3872138 2.5329506 6.8233829) with tilt (-1.9298551e-08 -3.5640067e-06 -7.4561171e-09) triclinic box = (-4.3872138 -2.5329506 -6.8233829) to (4.3872138 2.5329506 6.8233829) with tilt (-1.9298551e-08 -3.5640067e-06 -7.457977e-09) 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) = 0.30772356 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002297531 estimated relative force accuracy = 6.9189464e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.025988792 -11.291332 -25552.667 -25545.082 -14641.02 0.00083147236 0.3344465 0.0016379659 -260.3843 -25218.521 -25211.035 -14449.564 0.00082059942 0.33007303 0.0016165467 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3883079 -2.5329506 -6.8233829) to (4.3883079 2.5329506 6.8233829) with tilt (-1.9298551e-08 -3.5640067e-06 -7.457977e-09) triclinic box = (-4.3883079 -2.5335823 -6.8233829) to (4.3883079 2.5335823 6.8233829) with tilt (-1.9298551e-08 -3.5640067e-06 -7.457977e-09) triclinic box = (-4.3883079 -2.5335823 -6.8250845) to (4.3883079 2.5335823 6.8250845) with tilt (-1.9298551e-08 -3.5640067e-06 -7.457977e-09) triclinic box = (-4.3883079 -2.5335823 -6.8250845) to (4.3883079 2.5335823 6.8250845) with tilt (-1.9303364e-08 -3.5640067e-06 -7.457977e-09) triclinic box = (-4.3883079 -2.5335823 -6.8250845) to (4.3883079 2.5335823 6.8250845) with tilt (-1.9303364e-08 -3.5648955e-06 -7.457977e-09) triclinic box = (-4.3883079 -2.5335823 -6.8250845) to (4.3883079 2.5335823 6.8250845) with tilt (-1.9303364e-08 -3.5648955e-06 -7.4598368e-09) 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) = 0.30771204 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022985825 estimated relative force accuracy = 6.9221131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.028436736 -11.291218 -27532.046 -27524.493 -16394.028 0.0029676465 0.32401349 -0.0048949777 -260.38169 -27172.017 -27164.562 -16179.647 0.0029288393 0.31977645 -0.0048309674 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.389402 -2.5335823 -6.8250845) to (4.389402 2.5335823 6.8250845) with tilt (-1.9303364e-08 -3.5648955e-06 -7.4598368e-09) triclinic box = (-4.389402 -2.5342139 -6.8250845) to (4.389402 2.5342139 6.8250845) with tilt (-1.9303364e-08 -3.5648955e-06 -7.4598368e-09) triclinic box = (-4.389402 -2.5342139 -6.8267861) to (4.389402 2.5342139 6.8267861) with tilt (-1.9303364e-08 -3.5648955e-06 -7.4598368e-09) triclinic box = (-4.389402 -2.5342139 -6.8267861) to (4.389402 2.5342139 6.8267861) with tilt (-1.9308176e-08 -3.5648955e-06 -7.4598368e-09) triclinic box = (-4.389402 -2.5342139 -6.8267861) to (4.389402 2.5342139 6.8267861) with tilt (-1.9308176e-08 -3.5657842e-06 -7.4598368e-09) triclinic box = (-4.389402 -2.5342139 -6.8267861) to (4.389402 2.5342139 6.8267861) with tilt (-1.9308176e-08 -3.5657842e-06 -7.4616967e-09) 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) = 0.30770051 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022996353 estimated relative force accuracy = 6.9252835e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.030884175 -11.291104 -29502.663 -29495.117 -18138.354 0.0057411482 0.32478397 -0.0040642307 -260.37905 -29116.865 -29109.418 -17901.163 0.0056660727 0.32053686 -0.0040110839 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.390496 -2.5342139 -6.8267861) to (4.390496 2.5342139 6.8267861) with tilt (-1.9308176e-08 -3.5657842e-06 -7.4616967e-09) triclinic box = (-4.390496 -2.5348456 -6.8267861) to (4.390496 2.5348456 6.8267861) with tilt (-1.9308176e-08 -3.5657842e-06 -7.4616967e-09) triclinic box = (-4.390496 -2.5348456 -6.8284877) to (4.390496 2.5348456 6.8284877) with tilt (-1.9308176e-08 -3.5657842e-06 -7.4616967e-09) triclinic box = (-4.390496 -2.5348456 -6.8284877) to (4.390496 2.5348456 6.8284877) with tilt (-1.9312989e-08 -3.5657842e-06 -7.4616967e-09) triclinic box = (-4.390496 -2.5348456 -6.8284877) to (4.390496 2.5348456 6.8284877) with tilt (-1.9312989e-08 -3.566673e-06 -7.4616967e-09) triclinic box = (-4.390496 -2.5348456 -6.8284877) to (4.390496 2.5348456 6.8284877) with tilt (-1.9312989e-08 -3.566673e-06 -7.4635565e-09) 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) = 0.30768898 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023006893 estimated relative force accuracy = 6.9284576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.033313836 -11.290981 -31462.147 -31454.629 -19874.272 0.011193487 0.31954956 0.0015140924 -260.37621 -31050.725 -31043.305 -19614.381 0.011047112 0.3153709 0.001494293 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3915901 -2.5348456 -6.8284877) to (4.3915901 2.5348456 6.8284877) with tilt (-1.9312989e-08 -3.566673e-06 -7.4635565e-09) triclinic box = (-4.3915901 -2.5354772 -6.8284877) to (4.3915901 2.5354772 6.8284877) with tilt (-1.9312989e-08 -3.566673e-06 -7.4635565e-09) triclinic box = (-4.3915901 -2.5354772 -6.8301893) to (4.3915901 2.5354772 6.8301893) with tilt (-1.9312989e-08 -3.566673e-06 -7.4635565e-09) triclinic box = (-4.3915901 -2.5354772 -6.8301893) to (4.3915901 2.5354772 6.8301893) with tilt (-1.9317801e-08 -3.566673e-06 -7.4635565e-09) triclinic box = (-4.3915901 -2.5354772 -6.8301893) to (4.3915901 2.5354772 6.8301893) with tilt (-1.9317801e-08 -3.5675618e-06 -7.4635565e-09) triclinic box = (-4.3915901 -2.5354772 -6.8301893) to (4.3915901 2.5354772 6.8301893) with tilt (-1.9317801e-08 -3.5675618e-06 -7.4654164e-09) 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) = 0.30767746 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023017446 estimated relative force accuracy = 6.9316354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.035734329 -11.290842 -33410.966 -33403.415 -21600.762 0.0027158213 0.31032588 -0.0004657112 -260.37301 -32974.06 -32966.607 -21318.295 0.0026803072 0.30626783 -0.00045962122 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3926842 -2.5354772 -6.8301893) to (4.3926842 2.5354772 6.8301893) with tilt (-1.9317801e-08 -3.5675618e-06 -7.4654164e-09) triclinic box = (-4.3926842 -2.5361089 -6.8301893) to (4.3926842 2.5361089 6.8301893) with tilt (-1.9317801e-08 -3.5675618e-06 -7.4654164e-09) triclinic box = (-4.3926842 -2.5361089 -6.8318908) to (4.3926842 2.5361089 6.8318908) with tilt (-1.9317801e-08 -3.5675618e-06 -7.4654164e-09) triclinic box = (-4.3926842 -2.5361089 -6.8318908) to (4.3926842 2.5361089 6.8318908) with tilt (-1.9322614e-08 -3.5675618e-06 -7.4654164e-09) triclinic box = (-4.3926842 -2.5361089 -6.8318908) to (4.3926842 2.5361089 6.8318908) with tilt (-1.9322614e-08 -3.5684506e-06 -7.4654164e-09) triclinic box = (-4.3926842 -2.5361089 -6.8318908) to (4.3926842 2.5361089 6.8318908) with tilt (-1.9322614e-08 -3.5684506e-06 -7.4672762e-09) 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) = 0.30766594 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002302801 estimated relative force accuracy = 6.9348169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.038144711 -11.290696 -35350.379 -35342.886 -23317.469 0.0014286483 0.30896257 0.00189087 -260.36964 -34888.111 -34880.716 -23012.553 0.0014099662 0.30492235 0.0018661436 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3937782 -2.5361089 -6.8318908) to (4.3937782 2.5361089 6.8318908) with tilt (-1.9322614e-08 -3.5684506e-06 -7.4672762e-09) triclinic box = (-4.3937782 -2.5367406 -6.8318908) to (4.3937782 2.5367406 6.8318908) with tilt (-1.9322614e-08 -3.5684506e-06 -7.4672762e-09) triclinic box = (-4.3937782 -2.5367406 -6.8335924) to (4.3937782 2.5367406 6.8335924) with tilt (-1.9322614e-08 -3.5684506e-06 -7.4672762e-09) triclinic box = (-4.3937782 -2.5367406 -6.8335924) to (4.3937782 2.5367406 6.8335924) with tilt (-1.9327427e-08 -3.5684506e-06 -7.4672762e-09) triclinic box = (-4.3937782 -2.5367406 -6.8335924) to (4.3937782 2.5367406 6.8335924) with tilt (-1.9327427e-08 -3.5693394e-06 -7.4672762e-09) triclinic box = (-4.3937782 -2.5367406 -6.8335924) to (4.3937782 2.5367406 6.8335924) with tilt (-1.9327427e-08 -3.5693394e-06 -7.4691361e-09) 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) = 0.30765441 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023038587 estimated relative force accuracy = 6.9380021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.040547793 -11.290545 -37279.573 -37272.093 -25025.977 0.0044679507 0.3089669 0.0015605941 -260.36616 -36792.078 -36784.695 -24698.719 0.0044095245 0.30492663 0.0015401866 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3948723 -2.5367406 -6.8335924) to (4.3948723 2.5367406 6.8335924) with tilt (-1.9327427e-08 -3.5693394e-06 -7.4691361e-09) triclinic box = (-4.3948723 -2.5373722 -6.8335924) to (4.3948723 2.5373722 6.8335924) with tilt (-1.9327427e-08 -3.5693394e-06 -7.4691361e-09) triclinic box = (-4.3948723 -2.5373722 -6.835294) to (4.3948723 2.5373722 6.835294) with tilt (-1.9327427e-08 -3.5693394e-06 -7.4691361e-09) triclinic box = (-4.3948723 -2.5373722 -6.835294) to (4.3948723 2.5373722 6.835294) with tilt (-1.9332239e-08 -3.5693394e-06 -7.4691361e-09) triclinic box = (-4.3948723 -2.5373722 -6.835294) to (4.3948723 2.5373722 6.835294) with tilt (-1.9332239e-08 -3.5702281e-06 -7.4691361e-09) triclinic box = (-4.3948723 -2.5373722 -6.835294) to (4.3948723 2.5373722 6.835294) with tilt (-1.9332239e-08 -3.5702281e-06 -7.4709959e-09) 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) = 0.30764289 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023049176 estimated relative force accuracy = 6.941191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.042938201 -11.290386 -39198.884 -39191.427 -26726.235 0.0031033253 0.29535104 0.0038019043 -260.36249 -38686.291 -38678.931 -26376.743 0.0030627439 0.29148882 0.0037521878 Loop time of 9.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3959664 -2.5373722 -6.835294) to (4.3959664 2.5373722 6.835294) with tilt (-1.9332239e-08 -3.5702281e-06 -7.4709959e-09) triclinic box = (-4.3959664 -2.5380039 -6.835294) to (4.3959664 2.5380039 6.835294) with tilt (-1.9332239e-08 -3.5702281e-06 -7.4709959e-09) triclinic box = (-4.3959664 -2.5380039 -6.8369956) to (4.3959664 2.5380039 6.8369956) with tilt (-1.9332239e-08 -3.5702281e-06 -7.4709959e-09) triclinic box = (-4.3959664 -2.5380039 -6.8369956) to (4.3959664 2.5380039 6.8369956) with tilt (-1.9337052e-08 -3.5702281e-06 -7.4709959e-09) triclinic box = (-4.3959664 -2.5380039 -6.8369956) to (4.3959664 2.5380039 6.8369956) with tilt (-1.9337052e-08 -3.5711169e-06 -7.4709959e-09) triclinic box = (-4.3959664 -2.5380039 -6.8369956) to (4.3959664 2.5380039 6.8369956) with tilt (-1.9337052e-08 -3.5711169e-06 -7.4728557e-09) 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) = 0.30763137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023059778 estimated relative force accuracy = 6.9443836e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.045318764 -11.290215 -41107.831 -41100.375 -28417.2 0.0038049364 0.2885852 0.0049629199 -260.35854 -40570.275 -40562.917 -28045.596 0.0037551803 0.28481145 0.0048980211 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3970604 -2.5380039 -6.8369956) to (4.3970604 2.5380039 6.8369956) with tilt (-1.9337052e-08 -3.5711169e-06 -7.4728557e-09) triclinic box = (-4.3970604 -2.5386355 -6.8369956) to (4.3970604 2.5386355 6.8369956) with tilt (-1.9337052e-08 -3.5711169e-06 -7.4728557e-09) triclinic box = (-4.3970604 -2.5386355 -6.8386972) to (4.3970604 2.5386355 6.8386972) with tilt (-1.9337052e-08 -3.5711169e-06 -7.4728557e-09) triclinic box = (-4.3970604 -2.5386355 -6.8386972) to (4.3970604 2.5386355 6.8386972) with tilt (-1.9341864e-08 -3.5711169e-06 -7.4728557e-09) triclinic box = (-4.3970604 -2.5386355 -6.8386972) to (4.3970604 2.5386355 6.8386972) with tilt (-1.9341864e-08 -3.5720057e-06 -7.4728557e-09) triclinic box = (-4.3970604 -2.5386355 -6.8386972) to (4.3970604 2.5386355 6.8386972) with tilt (-1.9341864e-08 -3.5720057e-06 -7.4747156e-09) 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) = 0.30761985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023070391 estimated relative force accuracy = 6.9475798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.047691306 -11.290032 -43007.002 -42999.554 -30097.984 0.0032595633 0.28867021 0.0010895316 -260.35433 -42444.61 -42437.26 -29704.401 0.0032169388 0.28489535 0.0010752841 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3981545 -2.5386355 -6.8386972) to (4.3981545 2.5386355 6.8386972) with tilt (-1.9341864e-08 -3.5720057e-06 -7.4747156e-09) triclinic box = (-4.3981545 -2.5392672 -6.8386972) to (4.3981545 2.5392672 6.8386972) with tilt (-1.9341864e-08 -3.5720057e-06 -7.4747156e-09) triclinic box = (-4.3981545 -2.5392672 -6.8403988) to (4.3981545 2.5392672 6.8403988) with tilt (-1.9341864e-08 -3.5720057e-06 -7.4747156e-09) triclinic box = (-4.3981545 -2.5392672 -6.8403988) to (4.3981545 2.5392672 6.8403988) with tilt (-1.9346677e-08 -3.5720057e-06 -7.4747156e-09) triclinic box = (-4.3981545 -2.5392672 -6.8403988) to (4.3981545 2.5392672 6.8403988) with tilt (-1.9346677e-08 -3.5728945e-06 -7.4747156e-09) triclinic box = (-4.3981545 -2.5392672 -6.8403988) to (4.3981545 2.5392672 6.8403988) with tilt (-1.9346677e-08 -3.5728945e-06 -7.4765754e-09) 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) = 0.30760833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023081017 estimated relative force accuracy = 6.9507798e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 209 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0.050053574 -11.289849 -44896.623 -44889.203 -31772.113 0.0029486883 0.28534456 0.0059287765 -260.3501 -44309.522 -44302.199 -31356.638 0.0029101291 0.28161319 0.0058512475 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 296.36508154515354363 found at scale 0.99975000000000002753 at step number -1 Changing box ... triclinic box = (-4.3751791 -2.5392672 -6.8403988) to (4.3751791 2.5392672 6.8403988) with tilt (-1.9346677e-08 -3.5728945e-06 -7.4765754e-09) triclinic box = (-4.3751791 -2.5260024 -6.8403988) to (4.3751791 2.5260024 6.8403988) with tilt (-1.9346677e-08 -3.5728945e-06 -7.4765754e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9346677e-08 -3.5728945e-06 -7.4765754e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5728945e-06 -7.4765754e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4765754e-09) triclinic box = (-4.3751791 -2.5260024 -6.8046654) to (4.3751791 2.5260024 6.8046654) with tilt (-1.9245612e-08 -3.5542301e-06 -7.4375187e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078504 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022860451 estimated relative force accuracy = 6.8843568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 209 WARNING: Energy due to 6 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 209 0 -11.291926 -3085.7083 -3077.946 5262.7786 0.0055783108 0.40220517 -0.0018295078 -260.39799 -3045.3573 -3037.6966 5193.9586 0.0055053647 0.39694564 -0.0018055839 232 0 -11.291984 -3.5877022 -3.6021205 9.5512476 -0.011274193 0.12095066 0.010264635 -260.39934 -3.5407868 -3.5550166 9.4263485 -0.011126763 0.11936902 0.010130407 Loop time of 0.0987389 on 1 procs for 23 steps with 60 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 = -260.397991707004 -260.399343300017 -260.399343300017 Force two-norm initial, final = 59.164722 0.086662718 Force max component initial, final = 45.564312 0.07460058 Final line search alpha, max atom move = 8.3779509e-05 6.25e-06 Iterations, force evaluations = 23 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031305 | 0.031305 | 0.031305 | 0.0 | 31.70 Bond | 1.0263e-05 | 1.0263e-05 | 1.0263e-05 | 0.0 | 0.01 Kspace | 0.022947 | 0.022947 | 0.022947 | 0.0 | 23.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071244 | 0.00071244 | 0.00071244 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5588e-05 | 1.5588e-05 | 1.5588e-05 | 0.0 | 0.02 Other | | 0.04375 | | | 44.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30785815 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022845803 estimated relative force accuracy = 6.8799457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 232 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 232 0.031974251 -11.291984 -3.5929347 -3.6072821 8.6300101 -0.011273696 0.12080441 0.010284445 -260.39934 -3.5459508 -3.5601106 8.5171577 -0.011126273 0.11922468 0.010149959 294 0.0013165983 -11.291998 -1181.7594 -1179.3893 989.39323 -0.0031811099 0.20597915 -0.00099731713 -260.39965 -1166.3058 -1163.9668 976.4552 -0.0031395114 0.20328561 -0.00098427548 Loop time of 0.0958943 on 1 procs for 62 steps with 60 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 = -260.399343335369 -260.399645839891 -260.399651456075 Force two-norm initial, final = 3.9473262 0.15534859 Force max component initial, final = 0.73734374 0.030361479 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 62 63 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054389 | 0.054389 | 0.054389 | 0.0 | 56.72 Bond | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.02 Kspace | 0.03994 | 0.03994 | 0.03994 | 0.0 | 41.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012625 | 0.0012625 | 0.0012625 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002871 | | | 0.30 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-4.3491106 -2.5235754 -6.8187) to (4.3491106 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3491106 -2.5109575 -6.8187) to (4.3491106 2.5109575 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3491106 -2.5109575 -6.7846065) to (4.3491106 2.5109575 6.7846065) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3491106 -2.5109575 -6.7846065) to (4.3491106 2.5109575 6.7846065) with tilt (3.1464275e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3491106 -2.5109575 -6.7846065) to (4.3491106 2.5109575 6.7846065) with tilt (3.1464275e-08 -1.7978846e-06 -8.7109586e-09) triclinic box = (-4.3491106 -2.5109575 -6.7846065) to (4.3491106 2.5109575 6.7846065) with tilt (3.1464275e-08 -1.7978846e-06 -8.6674038e-09) 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) = 0.30808887 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022641117 estimated relative force accuracy = 6.8183051e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.054369881 -11.290105 43089.285 43091.754 40088.889 -0.012908938 0.24810083 -0.0058266165 -260.356 42525.818 42528.255 39564.657 -0.012740131 0.24485648 -0.0057504233 Loop time of 1.252e-06 on 1 procs for 0 steps with 60 atoms 159.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.252e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3502033 -2.5109575 -6.7846065) to (4.3502033 2.5109575 6.7846065) with tilt (3.1464275e-08 -1.7978846e-06 -8.6674038e-09) triclinic box = (-4.3502033 -2.5115884 -6.7846065) to (4.3502033 2.5115884 6.7846065) with tilt (3.1464275e-08 -1.7978846e-06 -8.6674038e-09) triclinic box = (-4.3502033 -2.5115884 -6.7863112) to (4.3502033 2.5115884 6.7863112) with tilt (3.1464275e-08 -1.7978846e-06 -8.6674038e-09) triclinic box = (-4.3502033 -2.5115884 -6.7863112) to (4.3502033 2.5115884 6.7863112) with tilt (3.147218e-08 -1.7978846e-06 -8.6674038e-09) triclinic box = (-4.3502033 -2.5115884 -6.7863112) to (4.3502033 2.5115884 6.7863112) with tilt (3.147218e-08 -1.7983363e-06 -8.6674038e-09) triclinic box = (-4.3502033 -2.5115884 -6.7863112) to (4.3502033 2.5115884 6.7863112) with tilt (3.147218e-08 -1.7983363e-06 -8.6695816e-09) 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) = 0.30807733 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022651234 estimated relative force accuracy = 6.8213517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.051574212 -11.290295 40766.218 40768.688 38036.845 -0.010596313 0.26111415 0.0026393067 -260.36039 40233.129 40235.567 37539.447 -0.010457748 0.25769963 0.0026047932 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3512961 -2.5115884 -6.7863112) to (4.3512961 2.5115884 6.7863112) with tilt (3.147218e-08 -1.7983363e-06 -8.6695816e-09) triclinic box = (-4.3512961 -2.5122193 -6.7863112) to (4.3512961 2.5122193 6.7863112) with tilt (3.147218e-08 -1.7983363e-06 -8.6695816e-09) triclinic box = (-4.3512961 -2.5122193 -6.7880158) to (4.3512961 2.5122193 6.7880158) with tilt (3.147218e-08 -1.7983363e-06 -8.6695816e-09) triclinic box = (-4.3512961 -2.5122193 -6.7880158) to (4.3512961 2.5122193 6.7880158) with tilt (3.1480086e-08 -1.7983363e-06 -8.6695816e-09) triclinic box = (-4.3512961 -2.5122193 -6.7880158) to (4.3512961 2.5122193 6.7880158) with tilt (3.1480086e-08 -1.798788e-06 -8.6695816e-09) triclinic box = (-4.3512961 -2.5122193 -6.7880158) to (4.3512961 2.5122193 6.7880158) with tilt (3.1480086e-08 -1.798788e-06 -8.6717593e-09) 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) = 0.30806579 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022661363 estimated relative force accuracy = 6.8244021e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.048791174 -11.290469 38455.389 38457.846 35996.613 -0.0066173255 0.25075437 0.0029683831 -260.36441 37952.518 37954.943 35525.895 -0.0065307925 0.24747532 0.0029295663 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3523888 -2.5122193 -6.7880158) to (4.3523888 2.5122193 6.7880158) with tilt (3.1480086e-08 -1.798788e-06 -8.6717593e-09) triclinic box = (-4.3523888 -2.5128502 -6.7880158) to (4.3523888 2.5128502 6.7880158) with tilt (3.1480086e-08 -1.798788e-06 -8.6717593e-09) triclinic box = (-4.3523888 -2.5128502 -6.7897205) to (4.3523888 2.5128502 6.7897205) with tilt (3.1480086e-08 -1.798788e-06 -8.6717593e-09) triclinic box = (-4.3523888 -2.5128502 -6.7897205) to (4.3523888 2.5128502 6.7897205) with tilt (3.1487992e-08 -1.798788e-06 -8.6717593e-09) triclinic box = (-4.3523888 -2.5128502 -6.7897205) to (4.3523888 2.5128502 6.7897205) with tilt (3.1487992e-08 -1.7992398e-06 -8.6717593e-09) triclinic box = (-4.3523888 -2.5128502 -6.7897205) to (4.3523888 2.5128502 6.7897205) with tilt (3.1487992e-08 -1.7992398e-06 -8.673937e-09) 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) = 0.30805425 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022671504 estimated relative force accuracy = 6.8274562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.046013947 -11.290641 36155.416 36157.862 33964.739 -0.0046088184 0.24553992 -0.003629334 -260.36837 35682.621 35685.035 33520.591 -0.0045485501 0.24232906 -0.0035818742 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3534816 -2.5128502 -6.7897205) to (4.3534816 2.5128502 6.7897205) with tilt (3.1487992e-08 -1.7992398e-06 -8.673937e-09) triclinic box = (-4.3534816 -2.5134811 -6.7897205) to (4.3534816 2.5134811 6.7897205) with tilt (3.1487992e-08 -1.7992398e-06 -8.673937e-09) triclinic box = (-4.3534816 -2.5134811 -6.7914252) to (4.3534816 2.5134811 6.7914252) with tilt (3.1487992e-08 -1.7992398e-06 -8.673937e-09) triclinic box = (-4.3534816 -2.5134811 -6.7914252) to (4.3534816 2.5134811 6.7914252) with tilt (3.1495897e-08 -1.7992398e-06 -8.673937e-09) triclinic box = (-4.3534816 -2.5134811 -6.7914252) to (4.3534816 2.5134811 6.7914252) with tilt (3.1495897e-08 -1.7996915e-06 -8.673937e-09) triclinic box = (-4.3534816 -2.5134811 -6.7914252) to (4.3534816 2.5134811 6.7914252) with tilt (3.1495897e-08 -1.7996915e-06 -8.6761148e-09) 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) = 0.30804271 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022681658 estimated relative force accuracy = 6.830514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.043248093 -11.290806 33867.263 33869.72 31944.385 -0.00317898 0.24083203 0.0055940268 -260.37217 33424.39 33426.814 31526.657 -0.0031374093 0.23768273 0.0055208752 Loop time of 8.32e-07 on 1 procs for 0 steps with 60 atoms 120.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3545743 -2.5134811 -6.7914252) to (4.3545743 2.5134811 6.7914252) with tilt (3.1495897e-08 -1.7996915e-06 -8.6761148e-09) triclinic box = (-4.3545743 -2.514112 -6.7914252) to (4.3545743 2.514112 6.7914252) with tilt (3.1495897e-08 -1.7996915e-06 -8.6761148e-09) triclinic box = (-4.3545743 -2.514112 -6.7931299) to (4.3545743 2.514112 6.7931299) with tilt (3.1495897e-08 -1.7996915e-06 -8.6761148e-09) triclinic box = (-4.3545743 -2.514112 -6.7931299) to (4.3545743 2.514112 6.7931299) with tilt (3.1503803e-08 -1.7996915e-06 -8.6761148e-09) triclinic box = (-4.3545743 -2.514112 -6.7931299) to (4.3545743 2.514112 6.7931299) with tilt (3.1503803e-08 -1.8001432e-06 -8.6761148e-09) triclinic box = (-4.3545743 -2.514112 -6.7931299) to (4.3545743 2.514112 6.7931299) with tilt (3.1503803e-08 -1.8001432e-06 -8.6782925e-09) 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) = 0.30803117 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022691825 estimated relative force accuracy = 6.8335756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.040498106 -11.290952 31591.066 31593.511 29934.771 -0.0025849941 0.23765807 0.0035609663 -260.37555 31177.958 31180.371 29543.322 -0.0025511908 0.23455028 0.0035144005 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3556671 -2.514112 -6.7931299) to (4.3556671 2.514112 6.7931299) with tilt (3.1503803e-08 -1.8001432e-06 -8.6782925e-09) triclinic box = (-4.3556671 -2.5147429 -6.7931299) to (4.3556671 2.5147429 6.7931299) with tilt (3.1503803e-08 -1.8001432e-06 -8.6782925e-09) triclinic box = (-4.3556671 -2.5147429 -6.7948345) to (4.3556671 2.5147429 6.7948345) with tilt (3.1503803e-08 -1.8001432e-06 -8.6782925e-09) triclinic box = (-4.3556671 -2.5147429 -6.7948345) to (4.3556671 2.5147429 6.7948345) with tilt (3.1511708e-08 -1.8001432e-06 -8.6782925e-09) triclinic box = (-4.3556671 -2.5147429 -6.7948345) to (4.3556671 2.5147429 6.7948345) with tilt (3.1511708e-08 -1.800595e-06 -8.6782925e-09) triclinic box = (-4.3556671 -2.5147429 -6.7948345) to (4.3556671 2.5147429 6.7948345) with tilt (3.1511708e-08 -1.800595e-06 -8.6804703e-09) 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) = 0.30801963 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022702003 estimated relative force accuracy = 6.8366409e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.037758029 -11.291091 29326.389 29328.84 27934.282 -0.0040542236 0.23707751 0.0032369496 -260.37875 28942.896 28945.314 27568.992 -0.0040012076 0.23397731 0.0031946208 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3567598 -2.5147429 -6.7948345) to (4.3567598 2.5147429 6.7948345) with tilt (3.1511708e-08 -1.800595e-06 -8.6804703e-09) triclinic box = (-4.3567598 -2.5153738 -6.7948345) to (4.3567598 2.5153738 6.7948345) with tilt (3.1511708e-08 -1.800595e-06 -8.6804703e-09) triclinic box = (-4.3567598 -2.5153738 -6.7965392) to (4.3567598 2.5153738 6.7965392) with tilt (3.1511708e-08 -1.800595e-06 -8.6804703e-09) triclinic box = (-4.3567598 -2.5153738 -6.7965392) to (4.3567598 2.5153738 6.7965392) with tilt (3.1519614e-08 -1.800595e-06 -8.6804703e-09) triclinic box = (-4.3567598 -2.5153738 -6.7965392) to (4.3567598 2.5153738 6.7965392) with tilt (3.1519614e-08 -1.8010467e-06 -8.6804703e-09) triclinic box = (-4.3567598 -2.5153738 -6.7965392) to (4.3567598 2.5153738 6.7965392) with tilt (3.1519614e-08 -1.8010467e-06 -8.682648e-09) 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) = 0.30800809 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022712194 estimated relative force accuracy = 6.8397099e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.035026965 -11.291221 27073.539 27075.955 25944.99 -0.0016966087 0.24719351 -0.0010328518 -260.38175 26719.506 26721.89 25605.714 -0.0016744226 0.24396103 -0.0010193455 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3578525 -2.5153738 -6.7965392) to (4.3578525 2.5153738 6.7965392) with tilt (3.1519614e-08 -1.8010467e-06 -8.682648e-09) triclinic box = (-4.3578525 -2.5160047 -6.7965392) to (4.3578525 2.5160047 6.7965392) with tilt (3.1519614e-08 -1.8010467e-06 -8.682648e-09) triclinic box = (-4.3578525 -2.5160047 -6.7982439) to (4.3578525 2.5160047 6.7982439) with tilt (3.1519614e-08 -1.8010467e-06 -8.682648e-09) triclinic box = (-4.3578525 -2.5160047 -6.7982439) to (4.3578525 2.5160047 6.7982439) with tilt (3.152752e-08 -1.8010467e-06 -8.682648e-09) triclinic box = (-4.3578525 -2.5160047 -6.7982439) to (4.3578525 2.5160047 6.7982439) with tilt (3.152752e-08 -1.8014984e-06 -8.682648e-09) triclinic box = (-4.3578525 -2.5160047 -6.7982439) to (4.3578525 2.5160047 6.7982439) with tilt (3.152752e-08 -1.8014984e-06 -8.6848257e-09) 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) = 0.30799655 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022722398 estimated relative force accuracy = 6.8427826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.032307929 -11.291337 24834.384 24836.804 23965.806 -0.0079189234 0.2394357 -0.0044700795 -260.38442 24509.631 24512.02 23652.412 -0.0078153697 0.23630467 -0.0044116255 Loop time of 1.302e-06 on 1 procs for 0 steps with 60 atoms 230.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.302e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3589453 -2.5160047 -6.7982439) to (4.3589453 2.5160047 6.7982439) with tilt (3.152752e-08 -1.8014984e-06 -8.6848257e-09) triclinic box = (-4.3589453 -2.5166356 -6.7982439) to (4.3589453 2.5166356 6.7982439) with tilt (3.152752e-08 -1.8014984e-06 -8.6848257e-09) triclinic box = (-4.3589453 -2.5166356 -6.7999486) to (4.3589453 2.5166356 6.7999486) with tilt (3.152752e-08 -1.8014984e-06 -8.6848257e-09) triclinic box = (-4.3589453 -2.5166356 -6.7999486) to (4.3589453 2.5166356 6.7999486) with tilt (3.1535425e-08 -1.8014984e-06 -8.6848257e-09) triclinic box = (-4.3589453 -2.5166356 -6.7999486) to (4.3589453 2.5166356 6.7999486) with tilt (3.1535425e-08 -1.8019501e-06 -8.6848257e-09) triclinic box = (-4.3589453 -2.5166356 -6.7999486) to (4.3589453 2.5166356 6.7999486) with tilt (3.1535425e-08 -1.8019501e-06 -8.6870035e-09) 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) = 0.30798501 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022732614 estimated relative force accuracy = 6.8458591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.029601304 -11.291444 22604.272 22606.682 21996.668 -0.010350813 0.22234213 -0.0035038056 -260.38688 22308.682 22311.06 21709.024 -0.010215458 0.21943462 -0.0034579873 Loop time of 6.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.360038 -2.5166356 -6.7999486) to (4.360038 2.5166356 6.7999486) with tilt (3.1535425e-08 -1.8019501e-06 -8.6870035e-09) triclinic box = (-4.360038 -2.5172665 -6.7999486) to (4.360038 2.5172665 6.7999486) with tilt (3.1535425e-08 -1.8019501e-06 -8.6870035e-09) triclinic box = (-4.360038 -2.5172665 -6.8016532) to (4.360038 2.5172665 6.8016532) with tilt (3.1535425e-08 -1.8019501e-06 -8.6870035e-09) triclinic box = (-4.360038 -2.5172665 -6.8016532) to (4.360038 2.5172665 6.8016532) with tilt (3.1543331e-08 -1.8019501e-06 -8.6870035e-09) triclinic box = (-4.360038 -2.5172665 -6.8016532) to (4.360038 2.5172665 6.8016532) with tilt (3.1543331e-08 -1.8024019e-06 -8.6870035e-09) triclinic box = (-4.360038 -2.5172665 -6.8016532) to (4.360038 2.5172665 6.8016532) with tilt (3.1543331e-08 -1.8024019e-06 -8.6891812e-09) 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) = 0.30797348 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022742842 estimated relative force accuracy = 6.8489393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.026908864 -11.291541 20385.58 20388.01 20037.277 -0.0074097296 0.2439423 -0.0027676629 -260.38913 20119.003 20121.402 19775.255 -0.0073128345 0.24075233 -0.0027314709 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3611308 -2.5172665 -6.8016532) to (4.3611308 2.5172665 6.8016532) with tilt (3.1543331e-08 -1.8024019e-06 -8.6891812e-09) triclinic box = (-4.3611308 -2.5178974 -6.8016532) to (4.3611308 2.5178974 6.8016532) with tilt (3.1543331e-08 -1.8024019e-06 -8.6891812e-09) triclinic box = (-4.3611308 -2.5178974 -6.8033579) to (4.3611308 2.5178974 6.8033579) with tilt (3.1543331e-08 -1.8024019e-06 -8.6891812e-09) triclinic box = (-4.3611308 -2.5178974 -6.8033579) to (4.3611308 2.5178974 6.8033579) with tilt (3.1551236e-08 -1.8024019e-06 -8.6891812e-09) triclinic box = (-4.3611308 -2.5178974 -6.8033579) to (4.3611308 2.5178974 6.8033579) with tilt (3.1551236e-08 -1.8028536e-06 -8.6891812e-09) triclinic box = (-4.3611308 -2.5178974 -6.8033579) to (4.3611308 2.5178974 6.8033579) with tilt (3.1551236e-08 -1.8028536e-06 -8.691359e-09) 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) = 0.30796194 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022753082 estimated relative force accuracy = 6.8520232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.024225555 -11.291632 18179.821 18182.263 18090.629 -0.0063207495 0.22345863 -0.0013331025 -260.39122 17942.089 17944.499 17854.062 -0.0062380948 0.22053653 -0.0013156699 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3622235 -2.5178974 -6.8033579) to (4.3622235 2.5178974 6.8033579) with tilt (3.1551236e-08 -1.8028536e-06 -8.691359e-09) triclinic box = (-4.3622235 -2.5185283 -6.8033579) to (4.3622235 2.5185283 6.8033579) with tilt (3.1551236e-08 -1.8028536e-06 -8.691359e-09) triclinic box = (-4.3622235 -2.5185283 -6.8050626) to (4.3622235 2.5185283 6.8050626) with tilt (3.1551236e-08 -1.8028536e-06 -8.691359e-09) triclinic box = (-4.3622235 -2.5185283 -6.8050626) to (4.3622235 2.5185283 6.8050626) with tilt (3.1559142e-08 -1.8028536e-06 -8.691359e-09) triclinic box = (-4.3622235 -2.5185283 -6.8050626) to (4.3622235 2.5185283 6.8050626) with tilt (3.1559142e-08 -1.8033053e-06 -8.691359e-09) triclinic box = (-4.3622235 -2.5185283 -6.8050626) to (4.3622235 2.5185283 6.8050626) with tilt (3.1559142e-08 -1.8033053e-06 -8.6935367e-09) 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) = 0.30795041 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022763335 estimated relative force accuracy = 6.8551108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.02155731 -11.291708 15986.303 15988.707 16151.187 -0.0088867142 0.22287782 -0.0044382415 -260.39297 15777.254 15779.627 15939.982 -0.008770505 0.2199633 -0.0043802038 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3633162 -2.5185283 -6.8050626) to (4.3633162 2.5185283 6.8050626) with tilt (3.1559142e-08 -1.8033053e-06 -8.6935367e-09) triclinic box = (-4.3633162 -2.5191592 -6.8050626) to (4.3633162 2.5191592 6.8050626) with tilt (3.1559142e-08 -1.8033053e-06 -8.6935367e-09) triclinic box = (-4.3633162 -2.5191592 -6.8067673) to (4.3633162 2.5191592 6.8067673) with tilt (3.1559142e-08 -1.8033053e-06 -8.6935367e-09) triclinic box = (-4.3633162 -2.5191592 -6.8067673) to (4.3633162 2.5191592 6.8067673) with tilt (3.1567048e-08 -1.8033053e-06 -8.6935367e-09) triclinic box = (-4.3633162 -2.5191592 -6.8067673) to (4.3633162 2.5191592 6.8067673) with tilt (3.1567048e-08 -1.8037571e-06 -8.6935367e-09) triclinic box = (-4.3633162 -2.5191592 -6.8067673) to (4.3633162 2.5191592 6.8067673) with tilt (3.1567048e-08 -1.8037571e-06 -8.6957144e-09) 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) = 0.30793887 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022773601 estimated relative force accuracy = 6.8582022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.018895314 -11.291776 13801.393 13803.814 14222.033 -0.0085417298 0.22227458 0.00045210537 -260.39455 13620.916 13623.305 14036.056 -0.0084300319 0.21936795 0.00044619331 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.364409 -2.5191592 -6.8067673) to (4.364409 2.5191592 6.8067673) with tilt (3.1567048e-08 -1.8037571e-06 -8.6957144e-09) triclinic box = (-4.364409 -2.5197901 -6.8067673) to (4.364409 2.5197901 6.8067673) with tilt (3.1567048e-08 -1.8037571e-06 -8.6957144e-09) triclinic box = (-4.364409 -2.5197901 -6.8084719) to (4.364409 2.5197901 6.8084719) with tilt (3.1567048e-08 -1.8037571e-06 -8.6957144e-09) triclinic box = (-4.364409 -2.5197901 -6.8084719) to (4.364409 2.5197901 6.8084719) with tilt (3.1574953e-08 -1.8037571e-06 -8.6957144e-09) triclinic box = (-4.364409 -2.5197901 -6.8084719) to (4.364409 2.5197901 6.8084719) with tilt (3.1574953e-08 -1.8042088e-06 -8.6957144e-09) triclinic box = (-4.364409 -2.5197901 -6.8084719) to (4.364409 2.5197901 6.8084719) with tilt (3.1574953e-08 -1.8042088e-06 -8.6978922e-09) 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) = 0.30792734 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022783878 estimated relative force accuracy = 6.8612973e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.016244448 -11.291834 11628.106 11630.492 12303.018 -0.0098986243 0.22872911 -0.0020875053 -260.39588 11476.048 11478.404 12142.135 -0.0097691826 0.22573808 -0.0020602075 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3655017 -2.5197901 -6.8084719) to (4.3655017 2.5197901 6.8084719) with tilt (3.1574953e-08 -1.8042088e-06 -8.6978922e-09) triclinic box = (-4.3655017 -2.5204209 -6.8084719) to (4.3655017 2.5204209 6.8084719) with tilt (3.1574953e-08 -1.8042088e-06 -8.6978922e-09) triclinic box = (-4.3655017 -2.5204209 -6.8101766) to (4.3655017 2.5204209 6.8101766) with tilt (3.1574953e-08 -1.8042088e-06 -8.6978922e-09) triclinic box = (-4.3655017 -2.5204209 -6.8101766) to (4.3655017 2.5204209 6.8101766) with tilt (3.1582859e-08 -1.8042088e-06 -8.6978922e-09) triclinic box = (-4.3655017 -2.5204209 -6.8101766) to (4.3655017 2.5204209 6.8101766) with tilt (3.1582859e-08 -1.8046605e-06 -8.6978922e-09) triclinic box = (-4.3655017 -2.5204209 -6.8101766) to (4.3655017 2.5204209 6.8101766) with tilt (3.1582859e-08 -1.8046605e-06 -8.7000699e-09) 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) = 0.30791581 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022794168 estimated relative force accuracy = 6.8643961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.013605442 -11.29189 9465.6682 9468.0473 10393.439 -0.0084081144 0.21569994 -0.0031143509 -260.39717 9341.8882 9344.2362 10257.526 -0.0082981638 0.21287929 -0.0030736254 Loop time of 8.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3665945 -2.5204209 -6.8101766) to (4.3665945 2.5204209 6.8101766) with tilt (3.1582859e-08 -1.8046605e-06 -8.7000699e-09) triclinic box = (-4.3665945 -2.5210518 -6.8101766) to (4.3665945 2.5210518 6.8101766) with tilt (3.1582859e-08 -1.8046605e-06 -8.7000699e-09) triclinic box = (-4.3665945 -2.5210518 -6.8118813) to (4.3665945 2.5210518 6.8118813) with tilt (3.1582859e-08 -1.8046605e-06 -8.7000699e-09) triclinic box = (-4.3665945 -2.5210518 -6.8118813) to (4.3665945 2.5210518 6.8118813) with tilt (3.1590764e-08 -1.8046605e-06 -8.7000699e-09) triclinic box = (-4.3665945 -2.5210518 -6.8118813) to (4.3665945 2.5210518 6.8118813) with tilt (3.1590764e-08 -1.8051122e-06 -8.7000699e-09) triclinic box = (-4.3665945 -2.5210518 -6.8118813) to (4.3665945 2.5210518 6.8118813) with tilt (3.1590764e-08 -1.8051122e-06 -8.7022477e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790427 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022804471 estimated relative force accuracy = 6.8674986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz WARNING: Too many warnings: 101 vs 100. All future warnings will be suppressed (src/thermo.cpp:472) 294 0.01097293 -11.291928 7314.4583 7316.8458 8493.2566 -0.0016063261 0.21215364 -0.00043690261 -260.39804 7218.8091 7221.1653 8382.1925 -0.0015853206 0.20937937 -0.00043118935 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3676872 -2.5210518 -6.8118813) to (4.3676872 2.5210518 6.8118813) with tilt (3.1590764e-08 -1.8051122e-06 -8.7022477e-09) triclinic box = (-4.3676872 -2.5216827 -6.8118813) to (4.3676872 2.5216827 6.8118813) with tilt (3.1590764e-08 -1.8051122e-06 -8.7022477e-09) triclinic box = (-4.3676872 -2.5216827 -6.813586) to (4.3676872 2.5216827 6.813586) with tilt (3.1590764e-08 -1.8051122e-06 -8.7022477e-09) triclinic box = (-4.3676872 -2.5216827 -6.813586) to (4.3676872 2.5216827 6.813586) with tilt (3.159867e-08 -1.8051122e-06 -8.7022477e-09) triclinic box = (-4.3676872 -2.5216827 -6.813586) to (4.3676872 2.5216827 6.813586) with tilt (3.159867e-08 -1.805564e-06 -8.7022477e-09) triclinic box = (-4.3676872 -2.5216827 -6.813586) to (4.3676872 2.5216827 6.813586) with tilt (3.159867e-08 -1.805564e-06 -8.7044254e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789274 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022814785 estimated relative force accuracy = 6.8706048e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.008358709 -11.291959 5173.3595 5175.744 6604.1534 -0.0075171021 0.2145016 0.0060630578 -260.39876 5105.7089 5108.0622 6517.7927 -0.007418803 0.21169662 0.0059837729 Loop time of 1.051e-06 on 1 procs for 0 steps with 60 atoms 190.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.36878 -2.5216827 -6.813586) to (4.36878 2.5216827 6.813586) with tilt (3.159867e-08 -1.805564e-06 -8.7044254e-09) triclinic box = (-4.36878 -2.5223136 -6.813586) to (4.36878 2.5223136 6.813586) with tilt (3.159867e-08 -1.805564e-06 -8.7044254e-09) triclinic box = (-4.36878 -2.5223136 -6.8152906) to (4.36878 2.5223136 6.8152906) with tilt (3.159867e-08 -1.805564e-06 -8.7044254e-09) triclinic box = (-4.36878 -2.5223136 -6.8152906) to (4.36878 2.5223136 6.8152906) with tilt (3.1606576e-08 -1.805564e-06 -8.7044254e-09) triclinic box = (-4.36878 -2.5223136 -6.8152906) to (4.36878 2.5223136 6.8152906) with tilt (3.1606576e-08 -1.8060157e-06 -8.7044254e-09) triclinic box = (-4.36878 -2.5223136 -6.8152906) to (4.36878 2.5223136 6.8152906) with tilt (3.1606576e-08 -1.8060157e-06 -8.7066031e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788121 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022825112 estimated relative force accuracy = 6.8737147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0057519107 -11.291981 3044.9104 3047.2648 4720.9679 -0.0096073735 0.21170881 -0.00033381189 -260.39926 3005.0929 3007.4165 4659.2331 -0.0094817404 0.20894035 -0.00032944672 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3698727 -2.5223136 -6.8152906) to (4.3698727 2.5223136 6.8152906) with tilt (3.1606576e-08 -1.8060157e-06 -8.7066031e-09) triclinic box = (-4.3698727 -2.5229445 -6.8152906) to (4.3698727 2.5229445 6.8152906) with tilt (3.1606576e-08 -1.8060157e-06 -8.7066031e-09) triclinic box = (-4.3698727 -2.5229445 -6.8169953) to (4.3698727 2.5229445 6.8169953) with tilt (3.1606576e-08 -1.8060157e-06 -8.7066031e-09) triclinic box = (-4.3698727 -2.5229445 -6.8169953) to (4.3698727 2.5229445 6.8169953) with tilt (3.1614481e-08 -1.8060157e-06 -8.7066031e-09) triclinic box = (-4.3698727 -2.5229445 -6.8169953) to (4.3698727 2.5229445 6.8169953) with tilt (3.1614481e-08 -1.8064674e-06 -8.7066031e-09) triclinic box = (-4.3698727 -2.5229445 -6.8169953) to (4.3698727 2.5229445 6.8169953) with tilt (3.1614481e-08 -1.8064674e-06 -8.7087809e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786968 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022835451 estimated relative force accuracy = 6.8768284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0031529972 -11.291995 926.19604 928.56219 2850.3982 -0.0086438441 0.20424516 -0.0035316783 -260.3996 914.08442 916.41963 2813.1243 -0.0085308109 0.2015743 -0.0034854955 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3709654 -2.5229445 -6.8169953) to (4.3709654 2.5229445 6.8169953) with tilt (3.1614481e-08 -1.8064674e-06 -8.7087809e-09) triclinic box = (-4.3709654 -2.5235754 -6.8169953) to (4.3709654 2.5235754 6.8169953) with tilt (3.1614481e-08 -1.8064674e-06 -8.7087809e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1614481e-08 -1.8064674e-06 -8.7087809e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8064674e-06 -8.7087809e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7087809e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30785815 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022845803 estimated relative force accuracy = 6.8799457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0013165983 -11.291998 -1181.7594 -1179.3893 989.39323 -0.0031811167 0.20597914 -0.00099732321 -260.39965 -1166.3058 -1163.9668 976.4552 -0.0031395181 0.20328561 -0.00098428148 Loop time of 8.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3720582 -2.5235754 -6.8187) to (4.3720582 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3720582 -2.5242063 -6.8187) to (4.3720582 2.5242063 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3720582 -2.5242063 -6.8204047) to (4.3720582 2.5242063 6.8204047) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3720582 -2.5242063 -6.8204047) to (4.3720582 2.5242063 6.8204047) with tilt (3.1630292e-08 -1.8069192e-06 -8.7109586e-09) triclinic box = (-4.3720582 -2.5242063 -6.8204047) to (4.3720582 2.5242063 6.8204047) with tilt (3.1630292e-08 -1.8073709e-06 -8.7109586e-09) triclinic box = (-4.3720582 -2.5242063 -6.8204047) to (4.3720582 2.5242063 6.8204047) with tilt (3.1630292e-08 -1.8073709e-06 -8.7131364e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022856167 estimated relative force accuracy = 6.8830668e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0020365374 -11.291985 -3277.618 -3275.2659 -860.8252 -0.0045461876 0.20529265 0.0036100511 -260.39937 -3234.7574 -3232.4361 -849.56842 -0.0044867383 0.20260809 0.0035628434 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3731509 -2.5242063 -6.8204047) to (4.3731509 2.5242063 6.8204047) with tilt (3.1630292e-08 -1.8073709e-06 -8.7131364e-09) triclinic box = (-4.3731509 -2.5248372 -6.8204047) to (4.3731509 2.5248372 6.8204047) with tilt (3.1630292e-08 -1.8073709e-06 -8.7131364e-09) triclinic box = (-4.3731509 -2.5248372 -6.8221093) to (4.3731509 2.5248372 6.8221093) with tilt (3.1630292e-08 -1.8073709e-06 -8.7131364e-09) triclinic box = (-4.3731509 -2.5248372 -6.8221093) to (4.3731509 2.5248372 6.8221093) with tilt (3.1638198e-08 -1.8073709e-06 -8.7131364e-09) triclinic box = (-4.3731509 -2.5248372 -6.8221093) to (4.3731509 2.5248372 6.8221093) with tilt (3.1638198e-08 -1.8078226e-06 -8.7131364e-09) triclinic box = (-4.3731509 -2.5248372 -6.8221093) to (4.3731509 2.5248372 6.8221093) with tilt (3.1638198e-08 -1.8078226e-06 -8.7153141e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783509 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022866543 estimated relative force accuracy = 6.8861916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0046039512 -11.291978 -5364.3664 -5362.0171 -2703.3075 -0.010002625 0.19922555 0.0058028125 -260.39921 -5294.218 -5291.8995 -2667.957 -0.0098718237 0.19662033 0.0057269307 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3742437 -2.5248372 -6.8221093) to (4.3742437 2.5248372 6.8221093) with tilt (3.1638198e-08 -1.8078226e-06 -8.7153141e-09) triclinic box = (-4.3742437 -2.5254681 -6.8221093) to (4.3742437 2.5254681 6.8221093) with tilt (3.1638198e-08 -1.8078226e-06 -8.7153141e-09) triclinic box = (-4.3742437 -2.5254681 -6.823814) to (4.3742437 2.5254681 6.823814) with tilt (3.1638198e-08 -1.8078226e-06 -8.7153141e-09) triclinic box = (-4.3742437 -2.5254681 -6.823814) to (4.3742437 2.5254681 6.823814) with tilt (3.1646104e-08 -1.8078226e-06 -8.7153141e-09) triclinic box = (-4.3742437 -2.5254681 -6.823814) to (4.3742437 2.5254681 6.823814) with tilt (3.1646104e-08 -1.8082744e-06 -8.7153141e-09) triclinic box = (-4.3742437 -2.5254681 -6.823814) to (4.3742437 2.5254681 6.823814) with tilt (3.1646104e-08 -1.8082744e-06 -8.7174918e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782357 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022876932 estimated relative force accuracy = 6.8893201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.007160093 -11.291948 -7438.7327 -7436.3985 -4535.3502 -0.0089942869 0.20963349 0.0019629787 -260.39851 -7341.4583 -7339.1547 -4476.0427 -0.008876671 0.20689217 0.0019373093 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3753364 -2.5254681 -6.823814) to (4.3753364 2.5254681 6.823814) with tilt (3.1646104e-08 -1.8082744e-06 -8.7174918e-09) triclinic box = (-4.3753364 -2.526099 -6.823814) to (4.3753364 2.526099 6.823814) with tilt (3.1646104e-08 -1.8082744e-06 -8.7174918e-09) triclinic box = (-4.3753364 -2.526099 -6.8255187) to (4.3753364 2.526099 6.8255187) with tilt (3.1646104e-08 -1.8082744e-06 -8.7174918e-09) triclinic box = (-4.3753364 -2.526099 -6.8255187) to (4.3753364 2.526099 6.8255187) with tilt (3.1654009e-08 -1.8082744e-06 -8.7174918e-09) triclinic box = (-4.3753364 -2.526099 -6.8255187) to (4.3753364 2.526099 6.8255187) with tilt (3.1654009e-08 -1.8087261e-06 -8.7174918e-09) triclinic box = (-4.3753364 -2.526099 -6.8255187) to (4.3753364 2.526099 6.8255187) with tilt (3.1654009e-08 -1.8087261e-06 -8.7196696e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30585755 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002649237 estimated relative force accuracy = 7.9780985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.0097087918 -11.291903 -9496.9406 -9494.5812 -6357.2187 -0.0077129908 0.19419887 -0.0016393607 -260.39746 -9372.7517 -9370.4231 -6274.0871 -0.0076121301 0.19165938 -0.0016179233 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3764291 -2.526099 -6.8255187) to (4.3764291 2.526099 6.8255187) with tilt (3.1654009e-08 -1.8087261e-06 -8.7196696e-09) triclinic box = (-4.3764291 -2.5267299 -6.8255187) to (4.3764291 2.5267299 6.8255187) with tilt (3.1654009e-08 -1.8087261e-06 -8.7196696e-09) triclinic box = (-4.3764291 -2.5267299 -6.8272234) to (4.3764291 2.5267299 6.8272234) with tilt (3.1654009e-08 -1.8087261e-06 -8.7196696e-09) triclinic box = (-4.3764291 -2.5267299 -6.8272234) to (4.3764291 2.5267299 6.8272234) with tilt (3.1661915e-08 -1.8087261e-06 -8.7196696e-09) triclinic box = (-4.3764291 -2.5267299 -6.8272234) to (4.3764291 2.5267299 6.8272234) with tilt (3.1661915e-08 -1.8091778e-06 -8.7196696e-09) triclinic box = (-4.3764291 -2.5267299 -6.8272234) to (4.3764291 2.5267299 6.8272234) with tilt (3.1661915e-08 -1.8091778e-06 -8.7218473e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780051 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022897746 estimated relative force accuracy = 6.8955881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.012239133 -11.291862 -11552.146 -11549.819 -8170.5695 -0.0060798095 0.19851547 -0.00010190213 -260.39653 -11401.081 -11398.785 -8063.7252 -0.0060003055 0.19591953 -0.00010056958 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3775219 -2.5267299 -6.8272234) to (4.3775219 2.5267299 6.8272234) with tilt (3.1661915e-08 -1.8091778e-06 -8.7218473e-09) triclinic box = (-4.3775219 -2.5273608 -6.8272234) to (4.3775219 2.5273608 6.8272234) with tilt (3.1661915e-08 -1.8091778e-06 -8.7218473e-09) triclinic box = (-4.3775219 -2.5273608 -6.828928) to (4.3775219 2.5273608 6.828928) with tilt (3.1661915e-08 -1.8091778e-06 -8.7218473e-09) triclinic box = (-4.3775219 -2.5273608 -6.828928) to (4.3775219 2.5273608 6.828928) with tilt (3.166982e-08 -1.8091778e-06 -8.7218473e-09) triclinic box = (-4.3775219 -2.5273608 -6.828928) to (4.3775219 2.5273608 6.828928) with tilt (3.166982e-08 -1.8096295e-06 -8.7218473e-09) triclinic box = (-4.3775219 -2.5273608 -6.828928) to (4.3775219 2.5273608 6.828928) with tilt (3.166982e-08 -1.8096295e-06 -8.7240251e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30778899 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022908171 estimated relative force accuracy = 6.8987277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.014764126 -11.291807 -13594.826 -13592.503 -9974.6227 -0.005707212 0.1927266 -0.00082375511 -260.39525 -13417.05 -13414.757 -9844.1872 -0.0056325803 0.19020636 -0.00081298308 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3786146 -2.5273608 -6.828928) to (4.3786146 2.5273608 6.828928) with tilt (3.166982e-08 -1.8096295e-06 -8.7240251e-09) triclinic box = (-4.3786146 -2.5279917 -6.828928) to (4.3786146 2.5279917 6.828928) with tilt (3.166982e-08 -1.8096295e-06 -8.7240251e-09) triclinic box = (-4.3786146 -2.5279917 -6.8306327) to (4.3786146 2.5279917 6.8306327) with tilt (3.166982e-08 -1.8096295e-06 -8.7240251e-09) triclinic box = (-4.3786146 -2.5279917 -6.8306327) to (4.3786146 2.5279917 6.8306327) with tilt (3.1677726e-08 -1.8096295e-06 -8.7240251e-09) triclinic box = (-4.3786146 -2.5279917 -6.8306327) to (4.3786146 2.5279917 6.8306327) with tilt (3.1677726e-08 -1.8100813e-06 -8.7240251e-09) triclinic box = (-4.3786146 -2.5279917 -6.8306327) to (4.3786146 2.5279917 6.8306327) with tilt (3.1677726e-08 -1.8100813e-06 -8.7262028e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777746 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022918609 estimated relative force accuracy = 6.901871e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.017275843 -11.291746 -15627.918 -15625.569 -11769.909 -0.0099025422 0.19090232 -0.0065827202 -260.39385 -15423.556 -15421.237 -11615.997 -0.0097730493 0.18840594 -0.0064966397 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3797074 -2.5279917 -6.8306327) to (4.3797074 2.5279917 6.8306327) with tilt (3.1677726e-08 -1.8100813e-06 -8.7262028e-09) triclinic box = (-4.3797074 -2.5286226 -6.8306327) to (4.3797074 2.5286226 6.8306327) with tilt (3.1677726e-08 -1.8100813e-06 -8.7262028e-09) triclinic box = (-4.3797074 -2.5286226 -6.8323374) to (4.3797074 2.5286226 6.8323374) with tilt (3.1677726e-08 -1.8100813e-06 -8.7262028e-09) triclinic box = (-4.3797074 -2.5286226 -6.8323374) to (4.3797074 2.5286226 6.8323374) with tilt (3.1685632e-08 -1.8100813e-06 -8.7262028e-09) triclinic box = (-4.3797074 -2.5286226 -6.8323374) to (4.3797074 2.5286226 6.8323374) with tilt (3.1685632e-08 -1.810533e-06 -8.7262028e-09) triclinic box = (-4.3797074 -2.5286226 -6.8323374) to (4.3797074 2.5286226 6.8323374) with tilt (3.1685632e-08 -1.810533e-06 -8.7283805e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776594 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022929059 estimated relative force accuracy = 6.905018e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.019772316 -11.29167 -17649.851 -17647.515 -13554.194 -0.010550887 0.18638448 -0.0053287147 -260.3921 -17419.049 -17416.743 -13376.949 -0.010412916 0.18394718 -0.0052590325 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3808001 -2.5286226 -6.8323374) to (4.3808001 2.5286226 6.8323374) with tilt (3.1685632e-08 -1.810533e-06 -8.7283805e-09) triclinic box = (-4.3808001 -2.5292535 -6.8323374) to (4.3808001 2.5292535 6.8323374) with tilt (3.1685632e-08 -1.810533e-06 -8.7283805e-09) triclinic box = (-4.3808001 -2.5292535 -6.8340421) to (4.3808001 2.5292535 6.8340421) with tilt (3.1685632e-08 -1.810533e-06 -8.7283805e-09) triclinic box = (-4.3808001 -2.5292535 -6.8340421) to (4.3808001 2.5292535 6.8340421) with tilt (3.1693537e-08 -1.810533e-06 -8.7283805e-09) triclinic box = (-4.3808001 -2.5292535 -6.8340421) to (4.3808001 2.5292535 6.8340421) with tilt (3.1693537e-08 -1.8109847e-06 -8.7283805e-09) triclinic box = (-4.3808001 -2.5292535 -6.8340421) to (4.3808001 2.5292535 6.8340421) with tilt (3.1693537e-08 -1.8109847e-06 -8.7305583e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775442 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022939521 estimated relative force accuracy = 6.9081687e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.022263584 -11.291582 -19657.027 -19654.699 -15330.029 -0.003788142 0.19004052 -0.0038290325 -260.39007 -19399.977 -19397.68 -15129.562 -0.0037386054 0.18755541 -0.0037789613 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3818928 -2.5292535 -6.8340421) to (4.3818928 2.5292535 6.8340421) with tilt (3.1693537e-08 -1.8109847e-06 -8.7305583e-09) triclinic box = (-4.3818928 -2.5298844 -6.8340421) to (4.3818928 2.5298844 6.8340421) with tilt (3.1693537e-08 -1.8109847e-06 -8.7305583e-09) triclinic box = (-4.3818928 -2.5298844 -6.8357467) to (4.3818928 2.5298844 6.8357467) with tilt (3.1693537e-08 -1.8109847e-06 -8.7305583e-09) triclinic box = (-4.3818928 -2.5298844 -6.8357467) to (4.3818928 2.5298844 6.8357467) with tilt (3.1701443e-08 -1.8109847e-06 -8.7305583e-09) triclinic box = (-4.3818928 -2.5298844 -6.8357467) to (4.3818928 2.5298844 6.8357467) with tilt (3.1701443e-08 -1.8114365e-06 -8.7305583e-09) triclinic box = (-4.3818928 -2.5298844 -6.8357467) to (4.3818928 2.5298844 6.8357467) with tilt (3.1701443e-08 -1.8114365e-06 -8.732736e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774289 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022949996 estimated relative force accuracy = 6.9113231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.024746823 -11.291489 -21657.862 -21655.53 -17097.28 -0.0056584634 0.18189703 -0.00098186615 -260.38793 -21374.647 -21372.346 -16873.703 -0.0055844691 0.17951841 -0.00096902655 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3829856 -2.5298844 -6.8357467) to (4.3829856 2.5298844 6.8357467) with tilt (3.1701443e-08 -1.8114365e-06 -8.732736e-09) triclinic box = (-4.3829856 -2.5305152 -6.8357467) to (4.3829856 2.5305152 6.8357467) with tilt (3.1701443e-08 -1.8114365e-06 -8.732736e-09) triclinic box = (-4.3829856 -2.5305152 -6.8374514) to (4.3829856 2.5305152 6.8374514) with tilt (3.1701443e-08 -1.8114365e-06 -8.732736e-09) triclinic box = (-4.3829856 -2.5305152 -6.8374514) to (4.3829856 2.5305152 6.8374514) with tilt (3.1709348e-08 -1.8114365e-06 -8.732736e-09) triclinic box = (-4.3829856 -2.5305152 -6.8374514) to (4.3829856 2.5305152 6.8374514) with tilt (3.1709348e-08 -1.8118882e-06 -8.732736e-09) triclinic box = (-4.3829856 -2.5305152 -6.8374514) to (4.3829856 2.5305152 6.8374514) with tilt (3.1709348e-08 -1.8118882e-06 -8.7349137e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022960483 estimated relative force accuracy = 6.9144812e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.027214442 -11.29139 -23648.461 -23646.126 -18855.111 -0.0097773617 0.17850629 -0.0033152908 -260.38563 -23339.217 -23336.912 -18608.548 -0.0096495057 0.17617201 -0.0032719376 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3840783 -2.5305152 -6.8374514) to (4.3840783 2.5305152 6.8374514) with tilt (3.1709348e-08 -1.8118882e-06 -8.7349137e-09) triclinic box = (-4.3840783 -2.5311461 -6.8374514) to (4.3840783 2.5311461 6.8374514) with tilt (3.1709348e-08 -1.8118882e-06 -8.7349137e-09) triclinic box = (-4.3840783 -2.5311461 -6.8391561) to (4.3840783 2.5311461 6.8391561) with tilt (3.1709348e-08 -1.8118882e-06 -8.7349137e-09) triclinic box = (-4.3840783 -2.5311461 -6.8391561) to (4.3840783 2.5311461 6.8391561) with tilt (3.1717254e-08 -1.8118882e-06 -8.7349137e-09) triclinic box = (-4.3840783 -2.5311461 -6.8391561) to (4.3840783 2.5311461 6.8391561) with tilt (3.1717254e-08 -1.8123399e-06 -8.7349137e-09) triclinic box = (-4.3840783 -2.5311461 -6.8391561) to (4.3840783 2.5311461 6.8391561) with tilt (3.1717254e-08 -1.8123399e-06 -8.7370915e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022970982 estimated relative force accuracy = 6.917643e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.029670398 -11.291278 -25629.351 -25627.025 -20602.387 -0.0034364989 0.1807166 0.0039447057 -260.38305 -25294.203 -25291.907 -20332.975 -0.0033915608 0.17835342 0.0038931218 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3851711 -2.5311461 -6.8391561) to (4.3851711 2.5311461 6.8391561) with tilt (3.1717254e-08 -1.8123399e-06 -8.7370915e-09) triclinic box = (-4.3851711 -2.531777 -6.8391561) to (4.3851711 2.531777 6.8391561) with tilt (3.1717254e-08 -1.8123399e-06 -8.7370915e-09) triclinic box = (-4.3851711 -2.531777 -6.8408608) to (4.3851711 2.531777 6.8408608) with tilt (3.1717254e-08 -1.8123399e-06 -8.7370915e-09) triclinic box = (-4.3851711 -2.531777 -6.8408608) to (4.3851711 2.531777 6.8408608) with tilt (3.172516e-08 -1.8123399e-06 -8.7370915e-09) triclinic box = (-4.3851711 -2.531777 -6.8408608) to (4.3851711 2.531777 6.8408608) with tilt (3.172516e-08 -1.8127917e-06 -8.7370915e-09) triclinic box = (-4.3851711 -2.531777 -6.8408608) to (4.3851711 2.531777 6.8408608) with tilt (3.172516e-08 -1.8127917e-06 -8.7392692e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30770833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022981493 estimated relative force accuracy = 6.9208085e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.032125022 -11.291165 -27599.802 -27597.493 -22342.564 -0.010552407 0.17693314 -0.0014847176 -260.38045 -27238.887 -27236.608 -22050.396 -0.010414416 0.17461943 -0.0014653024 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3862638 -2.531777 -6.8408608) to (4.3862638 2.531777 6.8408608) with tilt (3.172516e-08 -1.8127917e-06 -8.7392692e-09) triclinic box = (-4.3862638 -2.5324079 -6.8408608) to (4.3862638 2.5324079 6.8408608) with tilt (3.172516e-08 -1.8127917e-06 -8.7392692e-09) triclinic box = (-4.3862638 -2.5324079 -6.8425654) to (4.3862638 2.5324079 6.8425654) with tilt (3.172516e-08 -1.8127917e-06 -8.7392692e-09) triclinic box = (-4.3862638 -2.5324079 -6.8425654) to (4.3862638 2.5324079 6.8425654) with tilt (3.1733065e-08 -1.8127917e-06 -8.7392692e-09) triclinic box = (-4.3862638 -2.5324079 -6.8425654) to (4.3862638 2.5324079 6.8425654) with tilt (3.1733065e-08 -1.8132434e-06 -8.7392692e-09) triclinic box = (-4.3862638 -2.5324079 -6.8425654) to (4.3862638 2.5324079 6.8425654) with tilt (3.1733065e-08 -1.8132434e-06 -8.741447e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769681 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022992017 estimated relative force accuracy = 6.9239777e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.03456257 -11.291034 -29559.121 -29556.811 -24073.155 -0.0058234578 0.1739633 -0.0019637896 -260.37743 -29172.584 -29170.305 -23758.357 -0.005747306 0.17168843 -0.0019381097 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 574 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3873566 -2.5324079 -6.8425654) to (4.3873566 2.5324079 6.8425654) with tilt (3.1733065e-08 -1.8132434e-06 -8.741447e-09) triclinic box = (-4.3873566 -2.5330388 -6.8425654) to (4.3873566 2.5330388 6.8425654) with tilt (3.1733065e-08 -1.8132434e-06 -8.741447e-09) triclinic box = (-4.3873566 -2.5330388 -6.8442701) to (4.3873566 2.5330388 6.8442701) with tilt (3.1733065e-08 -1.8132434e-06 -8.741447e-09) triclinic box = (-4.3873566 -2.5330388 -6.8442701) to (4.3873566 2.5330388 6.8442701) with tilt (3.1740971e-08 -1.8132434e-06 -8.741447e-09) triclinic box = (-4.3873566 -2.5330388 -6.8442701) to (4.3873566 2.5330388 6.8442701) with tilt (3.1740971e-08 -1.8136951e-06 -8.741447e-09) triclinic box = (-4.3873566 -2.5330388 -6.8442701) to (4.3873566 2.5330388 6.8442701) with tilt (3.1740971e-08 -1.8136951e-06 -8.7436247e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768529 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023002553 estimated relative force accuracy = 6.9271506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.036987956 -11.290897 -31509.065 -31506.762 -25793.869 -0.0073927115 0.17302917 0.0054550647 -260.37428 -31097.029 -31094.757 -25456.569 -0.007296039 0.17076651 0.0053837303 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3884493 -2.5330388 -6.8442701) to (4.3884493 2.5330388 6.8442701) with tilt (3.1740971e-08 -1.8136951e-06 -8.7436247e-09) triclinic box = (-4.3884493 -2.5336697 -6.8442701) to (4.3884493 2.5336697 6.8442701) with tilt (3.1740971e-08 -1.8136951e-06 -8.7436247e-09) triclinic box = (-4.3884493 -2.5336697 -6.8459748) to (4.3884493 2.5336697 6.8459748) with tilt (3.1740971e-08 -1.8136951e-06 -8.7436247e-09) triclinic box = (-4.3884493 -2.5336697 -6.8459748) to (4.3884493 2.5336697 6.8459748) with tilt (3.1748876e-08 -1.8136951e-06 -8.7436247e-09) triclinic box = (-4.3884493 -2.5336697 -6.8459748) to (4.3884493 2.5336697 6.8459748) with tilt (3.1748876e-08 -1.8141468e-06 -8.7436247e-09) triclinic box = (-4.3884493 -2.5336697 -6.8459748) to (4.3884493 2.5336697 6.8459748) with tilt (3.1748876e-08 -1.8141468e-06 -8.7458024e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767377 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023013101 estimated relative force accuracy = 6.9303271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.039408353 -11.290756 -33449.829 -33447.537 -27506.557 -0.0050923482 0.1718203 0.0024371261 -260.37102 -33012.414 -33010.152 -27146.861 -0.0050257569 0.16957345 0.0024052564 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.389542 -2.5336697 -6.8459748) to (4.389542 2.5336697 6.8459748) with tilt (3.1748876e-08 -1.8141468e-06 -8.7458024e-09) triclinic box = (-4.389542 -2.5343006 -6.8459748) to (4.389542 2.5343006 6.8459748) with tilt (3.1748876e-08 -1.8141468e-06 -8.7458024e-09) triclinic box = (-4.389542 -2.5343006 -6.8476795) to (4.389542 2.5343006 6.8476795) with tilt (3.1748876e-08 -1.8141468e-06 -8.7458024e-09) triclinic box = (-4.389542 -2.5343006 -6.8476795) to (4.389542 2.5343006 6.8476795) with tilt (3.1756782e-08 -1.8141468e-06 -8.7458024e-09) triclinic box = (-4.389542 -2.5343006 -6.8476795) to (4.389542 2.5343006 6.8476795) with tilt (3.1756782e-08 -1.8145986e-06 -8.7458024e-09) triclinic box = (-4.389542 -2.5343006 -6.8476795) to (4.389542 2.5343006 6.8476795) with tilt (3.1756782e-08 -1.8145986e-06 -8.7479802e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766225 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023023662 estimated relative force accuracy = 6.9335074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.041819425 -11.290602 -35378.719 -35376.426 -29210.079 -0.0087936468 0.16968534 0.0010776306 -260.36747 -34916.081 -34913.818 -28828.106 -0.0086786546 0.16746641 0.0010635387 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3906348 -2.5343006 -6.8476795) to (4.3906348 2.5343006 6.8476795) with tilt (3.1756782e-08 -1.8145986e-06 -8.7479802e-09) triclinic box = (-4.3906348 -2.5349315 -6.8476795) to (4.3906348 2.5349315 6.8476795) with tilt (3.1756782e-08 -1.8145986e-06 -8.7479802e-09) triclinic box = (-4.3906348 -2.5349315 -6.8493841) to (4.3906348 2.5349315 6.8493841) with tilt (3.1756782e-08 -1.8145986e-06 -8.7479802e-09) triclinic box = (-4.3906348 -2.5349315 -6.8493841) to (4.3906348 2.5349315 6.8493841) with tilt (3.1764688e-08 -1.8145986e-06 -8.7479802e-09) triclinic box = (-4.3906348 -2.5349315 -6.8493841) to (4.3906348 2.5349315 6.8493841) with tilt (3.1764688e-08 -1.8150503e-06 -8.7479802e-09) triclinic box = (-4.3906348 -2.5349315 -6.8493841) to (4.3906348 2.5349315 6.8493841) with tilt (3.1764688e-08 -1.8150503e-06 -8.7501579e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765074 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023034235 estimated relative force accuracy = 6.9366913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.044216891 -11.290438 -37298.23 -37295.936 -30904.707 -0.0094748579 0.17337918 -0.0094644978 -260.36368 -36810.491 -36808.227 -30500.575 -0.0093509577 0.17111195 -0.0093407331 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3917275 -2.5349315 -6.8493841) to (4.3917275 2.5349315 6.8493841) with tilt (3.1764688e-08 -1.8150503e-06 -8.7501579e-09) triclinic box = (-4.3917275 -2.5355624 -6.8493841) to (4.3917275 2.5355624 6.8493841) with tilt (3.1764688e-08 -1.8150503e-06 -8.7501579e-09) triclinic box = (-4.3917275 -2.5355624 -6.8510888) to (4.3917275 2.5355624 6.8510888) with tilt (3.1764688e-08 -1.8150503e-06 -8.7501579e-09) triclinic box = (-4.3917275 -2.5355624 -6.8510888) to (4.3917275 2.5355624 6.8510888) with tilt (3.1772593e-08 -1.8150503e-06 -8.7501579e-09) triclinic box = (-4.3917275 -2.5355624 -6.8510888) to (4.3917275 2.5355624 6.8510888) with tilt (3.1772593e-08 -1.815502e-06 -8.7501579e-09) triclinic box = (-4.3917275 -2.5355624 -6.8510888) to (4.3917275 2.5355624 6.8510888) with tilt (3.1772593e-08 -1.815502e-06 -8.7523357e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3056775 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026703834 estimated relative force accuracy = 8.0417803e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.04660179 -11.290269 -39207.874 -39205.605 -32590.501 -0.0068057208 0.16723484 0.0029421289 -260.35979 -38695.163 -38692.924 -32164.324 -0.0067167242 0.16504796 0.0029036554 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3928203 -2.5355624 -6.8510888) to (4.3928203 2.5355624 6.8510888) with tilt (3.1772593e-08 -1.815502e-06 -8.7523357e-09) triclinic box = (-4.3928203 -2.5361933 -6.8510888) to (4.3928203 2.5361933 6.8510888) with tilt (3.1772593e-08 -1.815502e-06 -8.7523357e-09) triclinic box = (-4.3928203 -2.5361933 -6.8527935) to (4.3928203 2.5361933 6.8527935) with tilt (3.1772593e-08 -1.815502e-06 -8.7523357e-09) triclinic box = (-4.3928203 -2.5361933 -6.8527935) to (4.3928203 2.5361933 6.8527935) with tilt (3.1780499e-08 -1.815502e-06 -8.7523357e-09) triclinic box = (-4.3928203 -2.5361933 -6.8527935) to (4.3928203 2.5361933 6.8527935) with tilt (3.1780499e-08 -1.8159538e-06 -8.7523357e-09) triclinic box = (-4.3928203 -2.5361933 -6.8527935) to (4.3928203 2.5361933 6.8527935) with tilt (3.1780499e-08 -1.8159538e-06 -8.7545134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076277 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023055417 estimated relative force accuracy = 6.9430702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 294 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0.048985046 -11.290088 -41108.083 -41105.81 -34267.314 -0.0074476227 0.15907665 0.0045928896 -260.35561 -40570.524 -40568.28 -33819.209 -0.0073502322 0.15699645 0.0045328296 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 451.27247142327394158 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3709654 -2.5361933 -6.8527935) to (4.3709654 2.5361933 6.8527935) with tilt (3.1780499e-08 -1.8159538e-06 -8.7545134e-09) triclinic box = (-4.3709654 -2.5235754 -6.8527935) to (4.3709654 2.5235754 6.8527935) with tilt (3.1780499e-08 -1.8159538e-06 -8.7545134e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1780499e-08 -1.8159538e-06 -8.7545134e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8159538e-06 -8.7545134e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7545134e-09) triclinic box = (-4.3709654 -2.5235754 -6.8187) to (4.3709654 2.5235754 6.8187) with tilt (3.1622387e-08 -1.8069192e-06 -8.7109586e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30785815 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022845803 estimated relative force accuracy = 6.8799457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 294 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 294 0 -11.291998 -1181.7594 -1179.3893 989.39323 -0.0031811203 0.20597914 -0.00099732831 -260.39965 -1166.3058 -1163.9668 976.4552 -0.0031395216 0.20328561 -0.00098428652 296 0 -11.291999 -645.08937 -643.38516 979.59808 -0.0040011814 0.1983894 -0.0003737326 -260.39969 -636.65371 -634.97179 966.78814 -0.0039488591 0.19579511 -0.0003688454 Loop time of 0.0400401 on 1 procs for 2 steps with 60 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 = -260.399651456075 -260.399690241102 -260.399690241102 Force two-norm initial, final = 16.788212 11.555791 Force max component initial, final = 10.235792 8.4411428 Final line search alpha, max atom move = 2.8922698e-09 2.4414062e-08 Iterations, force evaluations = 2 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013102 | 0.013102 | 0.013102 | 0.0 | 32.72 Bond | 4.468e-06 | 4.468e-06 | 4.468e-06 | 0.0 | 0.01 Kspace | 0.00949 | 0.00949 | 0.00949 | 0.0 | 23.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029335 | 0.00029335 | 0.00029335 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.555e-06 | 6.555e-06 | 6.555e-06 | 0.0 | 0.02 Other | | 0.01714 | | | 42.82 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786053 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843215 estimated relative force accuracy = 6.8791663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 296 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 296 0.0035015559 -11.291999 -645.22062 -643.51584 974.86235 -0.0039999175 0.20019552 -0.00040074715 -260.39969 -636.78324 -635.10075 962.11434 -0.0039476117 0.19757762 -0.00039550668 340 0.0019284402 -11.292 -715.07365 -713.22652 1027.8175 -0.0063523828 0.19502268 0.0054435721 -260.3997 -705.72283 -703.89985 1014.377 -0.0062693144 0.19247242 0.0053723879 Loop time of 0.0698914 on 1 procs for 44 steps with 60 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 = -260.399690252205 -260.399704313543 -260.399704050414 Force two-norm initial, final = 0.44139346 0.22300763 Force max component initial, final = 0.080747798 0.044470888 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 44 45 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040039 | 0.040039 | 0.040039 | 0.0 | 57.29 Bond | 1.2731e-05 | 1.2731e-05 | 1.2731e-05 | 0.0 | 0.02 Kspace | 0.028741 | 0.028741 | 0.028741 | 0.0 | 41.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089468 | 0.00089468 | 0.00089468 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000204 | | | 0.29 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-4.3486757 -2.5233236 -6.8192681) to (4.3486757 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.3486757 -2.5107069 -6.8192681) to (4.3486757 2.5107069 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.3486757 -2.5107069 -6.7851717) to (4.3486757 2.5107069 6.7851717) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.3486757 -2.5107069 -6.7851717) to (4.3486757 2.5107069 6.7851717) with tilt (2.7410794e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.3486757 -2.5107069 -6.7851717) to (4.3486757 2.5107069 6.7851717) with tilt (2.7410794e-08 -1.6998579e-06 -8.8728595e-09) triclinic box = (-4.3486757 -2.5107069 -6.7851717) to (4.3486757 2.5107069 6.7851717) with tilt (2.7410794e-08 -1.6998579e-06 -8.8284952e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638594 estimated relative force accuracy = 6.8175454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.054460217 -11.290073 43593.84 43595.755 40151.857 -0.0015233733 0.24004244 0.0084230028 -260.35526 43023.775 43025.665 39626.802 -0.0015034525 0.23690347 0.0083128575 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497683 -2.5107069 -6.7851717) to (4.3497683 2.5107069 6.7851717) with tilt (2.7410794e-08 -1.6998579e-06 -8.8284952e-09) triclinic box = (-4.3497683 -2.5113378 -6.7851717) to (4.3497683 2.5113378 6.7851717) with tilt (2.7410794e-08 -1.6998579e-06 -8.8284952e-09) triclinic box = (-4.3497683 -2.5113378 -6.7868766) to (4.3497683 2.5113378 6.7868766) with tilt (2.7410794e-08 -1.6998579e-06 -8.8284952e-09) triclinic box = (-4.3497683 -2.5113378 -6.7868766) to (4.3497683 2.5113378 6.7868766) with tilt (2.7417681e-08 -1.6998579e-06 -8.8284952e-09) triclinic box = (-4.3497683 -2.5113378 -6.7868766) to (4.3497683 2.5113378 6.7868766) with tilt (2.7417681e-08 -1.700285e-06 -8.8284952e-09) triclinic box = (-4.3497683 -2.5113378 -6.7868766) to (4.3497683 2.5113378 6.7868766) with tilt (2.7417681e-08 -1.700285e-06 -8.8307134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807969 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648708 estimated relative force accuracy = 6.820591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.05166136 -11.290267 41268.244 41270.16 38098.972 -0.0009560329 0.23712965 -0.0024359494 -260.35975 40728.59 40730.482 37600.762 -0.00094353111 0.23402877 -0.0024040951 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.350861 -2.5113378 -6.7868766) to (4.350861 2.5113378 6.7868766) with tilt (2.7417681e-08 -1.700285e-06 -8.8307134e-09) triclinic box = (-4.350861 -2.5119686 -6.7868766) to (4.350861 2.5119686 6.7868766) with tilt (2.7417681e-08 -1.700285e-06 -8.8307134e-09) triclinic box = (-4.350861 -2.5119686 -6.7885814) to (4.350861 2.5119686 6.7885814) with tilt (2.7417681e-08 -1.700285e-06 -8.8307134e-09) triclinic box = (-4.350861 -2.5119686 -6.7885814) to (4.350861 2.5119686 6.7885814) with tilt (2.7424568e-08 -1.700285e-06 -8.8307134e-09) triclinic box = (-4.350861 -2.5119686 -6.7885814) to (4.350861 2.5119686 6.7885814) with tilt (2.7424568e-08 -1.7007121e-06 -8.8307134e-09) triclinic box = (-4.350861 -2.5119686 -6.7885814) to (4.350861 2.5119686 6.7885814) with tilt (2.7424568e-08 -1.7007121e-06 -8.8329317e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806815 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658833 estimated relative force accuracy = 6.8236404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.048880406 -11.290444 38955.467 38957.387 36057.096 -0.012785012 0.23500875 -0.00065287552 -260.36382 38446.057 38447.951 35585.587 -0.012617826 0.23193561 -0.00064433805 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519536 -2.5119686 -6.7885814) to (4.3519536 2.5119686 6.7885814) with tilt (2.7424568e-08 -1.7007121e-06 -8.8329317e-09) triclinic box = (-4.3519536 -2.5125994 -6.7885814) to (4.3519536 2.5125994 6.7885814) with tilt (2.7424568e-08 -1.7007121e-06 -8.8329317e-09) triclinic box = (-4.3519536 -2.5125994 -6.7902862) to (4.3519536 2.5125994 6.7902862) with tilt (2.7424568e-08 -1.7007121e-06 -8.8329317e-09) triclinic box = (-4.3519536 -2.5125994 -6.7902862) to (4.3519536 2.5125994 6.7902862) with tilt (2.7431456e-08 -1.7007121e-06 -8.8329317e-09) triclinic box = (-4.3519536 -2.5125994 -6.7902862) to (4.3519536 2.5125994 6.7902862) with tilt (2.7431456e-08 -1.7011392e-06 -8.8329317e-09) triclinic box = (-4.3519536 -2.5125994 -6.7902862) to (4.3519536 2.5125994 6.7902862) with tilt (2.7431456e-08 -1.7011392e-06 -8.8351499e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805661 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668972 estimated relative force accuracy = 6.8266935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.046101491 -11.290616 36653.797 36655.71 34024.071 -0.004501521 0.23938419 0.00081107876 -260.36778 36174.485 36176.373 33579.148 -0.0044426558 0.23625382 0.0008004725 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530462 -2.5125994 -6.7902862) to (4.3530462 2.5125994 6.7902862) with tilt (2.7431456e-08 -1.7011392e-06 -8.8351499e-09) triclinic box = (-4.3530462 -2.5132303 -6.7902862) to (4.3530462 2.5132303 6.7902862) with tilt (2.7431456e-08 -1.7011392e-06 -8.8351499e-09) triclinic box = (-4.3530462 -2.5132303 -6.791991) to (4.3530462 2.5132303 6.791991) with tilt (2.7431456e-08 -1.7011392e-06 -8.8351499e-09) triclinic box = (-4.3530462 -2.5132303 -6.791991) to (4.3530462 2.5132303 6.791991) with tilt (2.7438343e-08 -1.7011392e-06 -8.8351499e-09) triclinic box = (-4.3530462 -2.5132303 -6.791991) to (4.3530462 2.5132303 6.791991) with tilt (2.7438343e-08 -1.7015663e-06 -8.8351499e-09) triclinic box = (-4.3530462 -2.5132303 -6.791991) to (4.3530462 2.5132303 6.791991) with tilt (2.7438343e-08 -1.7015663e-06 -8.8373681e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804507 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679122 estimated relative force accuracy = 6.8297504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.04333486 -11.290781 34363.721 34365.599 32002.412 0.0010559155 0.22762182 0.0051478048 -260.3716 33914.356 33916.209 31583.925 0.0010421076 0.22464527 0.0050804883 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541389 -2.5132303 -6.791991) to (4.3541389 2.5132303 6.791991) with tilt (2.7438343e-08 -1.7015663e-06 -8.8373681e-09) triclinic box = (-4.3541389 -2.5138611 -6.791991) to (4.3541389 2.5138611 6.791991) with tilt (2.7438343e-08 -1.7015663e-06 -8.8373681e-09) triclinic box = (-4.3541389 -2.5138611 -6.7936958) to (4.3541389 2.5138611 6.7936958) with tilt (2.7438343e-08 -1.7015663e-06 -8.8373681e-09) triclinic box = (-4.3541389 -2.5138611 -6.7936958) to (4.3541389 2.5138611 6.7936958) with tilt (2.744523e-08 -1.7015663e-06 -8.8373681e-09) triclinic box = (-4.3541389 -2.5138611 -6.7936958) to (4.3541389 2.5138611 6.7936958) with tilt (2.744523e-08 -1.7019934e-06 -8.8373681e-09) triclinic box = (-4.3541389 -2.5138611 -6.7936958) to (4.3541389 2.5138611 6.7936958) with tilt (2.744523e-08 -1.7019934e-06 -8.8395863e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803353 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689286 estimated relative force accuracy = 6.8328109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.040584159 -11.290931 32085.493 32087.396 29991.518 -0.0058031376 0.22474789 0.006040863 -260.37506 31665.92 31667.798 29599.327 -0.0057272515 0.22180892 0.0059618682 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552315 -2.5138611 -6.7936958) to (4.3552315 2.5138611 6.7936958) with tilt (2.744523e-08 -1.7019934e-06 -8.8395863e-09) triclinic box = (-4.3552315 -2.5144919 -6.7936958) to (4.3552315 2.5144919 6.7936958) with tilt (2.744523e-08 -1.7019934e-06 -8.8395863e-09) triclinic box = (-4.3552315 -2.5144919 -6.7954006) to (4.3552315 2.5144919 6.7954006) with tilt (2.744523e-08 -1.7019934e-06 -8.8395863e-09) triclinic box = (-4.3552315 -2.5144919 -6.7954006) to (4.3552315 2.5144919 6.7954006) with tilt (2.7452117e-08 -1.7019934e-06 -8.8395863e-09) triclinic box = (-4.3552315 -2.5144919 -6.7954006) to (4.3552315 2.5144919 6.7954006) with tilt (2.7452117e-08 -1.7024205e-06 -8.8395863e-09) triclinic box = (-4.3552315 -2.5144919 -6.7954006) to (4.3552315 2.5144919 6.7954006) with tilt (2.7452117e-08 -1.7024205e-06 -8.8418045e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802199 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699461 estimated relative force accuracy = 6.8358753e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.037843078 -11.291071 29818.914 29820.842 27989.573 -0.010763728 0.22648648 0.0021833265 -260.37829 29428.98 29430.883 27623.561 -0.010622974 0.22352477 0.0021547757 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563241 -2.5144919 -6.7954006) to (4.3563241 2.5144919 6.7954006) with tilt (2.7452117e-08 -1.7024205e-06 -8.8418045e-09) triclinic box = (-4.3563241 -2.5151228 -6.7954006) to (4.3563241 2.5151228 6.7954006) with tilt (2.7452117e-08 -1.7024205e-06 -8.8418045e-09) triclinic box = (-4.3563241 -2.5151228 -6.7971055) to (4.3563241 2.5151228 6.7971055) with tilt (2.7452117e-08 -1.7024205e-06 -8.8418045e-09) triclinic box = (-4.3563241 -2.5151228 -6.7971055) to (4.3563241 2.5151228 6.7971055) with tilt (2.7459004e-08 -1.7024205e-06 -8.8418045e-09) triclinic box = (-4.3563241 -2.5151228 -6.7971055) to (4.3563241 2.5151228 6.7971055) with tilt (2.7459004e-08 -1.7028476e-06 -8.8418045e-09) triclinic box = (-4.3563241 -2.5151228 -6.7971055) to (4.3563241 2.5151228 6.7971055) with tilt (2.7459004e-08 -1.7028476e-06 -8.8440227e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801046 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709649 estimated relative force accuracy = 6.8389433e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.035111212 -11.291202 27564.297 27566.199 25999.175 -0.0083116394 0.22455636 0.0033862563 -260.38132 27203.846 27205.723 25659.191 -0.0082029503 0.22161989 0.0033419752 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574168 -2.5151228 -6.7971055) to (4.3574168 2.5151228 6.7971055) with tilt (2.7459004e-08 -1.7028476e-06 -8.8440227e-09) triclinic box = (-4.3574168 -2.5157536 -6.7971055) to (4.3574168 2.5157536 6.7971055) with tilt (2.7459004e-08 -1.7028476e-06 -8.8440227e-09) triclinic box = (-4.3574168 -2.5157536 -6.7988103) to (4.3574168 2.5157536 6.7988103) with tilt (2.7459004e-08 -1.7028476e-06 -8.8440227e-09) triclinic box = (-4.3574168 -2.5157536 -6.7988103) to (4.3574168 2.5157536 6.7988103) with tilt (2.7465891e-08 -1.7028476e-06 -8.8440227e-09) triclinic box = (-4.3574168 -2.5157536 -6.7988103) to (4.3574168 2.5157536 6.7988103) with tilt (2.7465891e-08 -1.7032747e-06 -8.8440227e-09) triclinic box = (-4.3574168 -2.5157536 -6.7988103) to (4.3574168 2.5157536 6.7988103) with tilt (2.7465891e-08 -1.7032747e-06 -8.8462409e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30605293 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026265727 estimated relative force accuracy = 7.9098455e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.032390162 -11.291319 25323.804 25325.686 24019.699 -0.010166129 0.22831016 0.0014233697 -260.38401 24992.651 24994.509 23705.6 -0.010033189 0.22532461 0.0014047567 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3585094 -2.5157536 -6.7988103) to (4.3585094 2.5157536 6.7988103) with tilt (2.7465891e-08 -1.7032747e-06 -8.8462409e-09) triclinic box = (-4.3585094 -2.5163844 -6.7988103) to (4.3585094 2.5163844 6.7988103) with tilt (2.7465891e-08 -1.7032747e-06 -8.8462409e-09) triclinic box = (-4.3585094 -2.5163844 -6.8005151) to (4.3585094 2.5163844 6.8005151) with tilt (2.7465891e-08 -1.7032747e-06 -8.8462409e-09) triclinic box = (-4.3585094 -2.5163844 -6.8005151) to (4.3585094 2.5163844 6.8005151) with tilt (2.7472778e-08 -1.7032747e-06 -8.8462409e-09) triclinic box = (-4.3585094 -2.5163844 -6.8005151) to (4.3585094 2.5163844 6.8005151) with tilt (2.7472778e-08 -1.7037018e-06 -8.8462409e-09) triclinic box = (-4.3585094 -2.5163844 -6.8005151) to (4.3585094 2.5163844 6.8005151) with tilt (2.7472778e-08 -1.7037018e-06 -8.8484592e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798738 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730062 estimated relative force accuracy = 6.8450905e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.02968451 -11.291429 23091.191 23093.083 22048.402 -0.0057019387 0.21337805 0.0064812357 -260.38655 22789.234 22791.1 21760.081 -0.005627376 0.21058776 0.0063964823 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.359602 -2.5163844 -6.8005151) to (4.359602 2.5163844 6.8005151) with tilt (2.7472778e-08 -1.7037018e-06 -8.8484592e-09) triclinic box = (-4.359602 -2.5170153 -6.8005151) to (4.359602 2.5170153 6.8005151) with tilt (2.7472778e-08 -1.7037018e-06 -8.8484592e-09) triclinic box = (-4.359602 -2.5170153 -6.8022199) to (4.359602 2.5170153 6.8022199) with tilt (2.7472778e-08 -1.7037018e-06 -8.8484592e-09) triclinic box = (-4.359602 -2.5170153 -6.8022199) to (4.359602 2.5170153 6.8022199) with tilt (2.7479666e-08 -1.7037018e-06 -8.8484592e-09) triclinic box = (-4.359602 -2.5170153 -6.8022199) to (4.359602 2.5170153 6.8022199) with tilt (2.7479666e-08 -1.7041289e-06 -8.8484592e-09) triclinic box = (-4.359602 -2.5170153 -6.8022199) to (4.359602 2.5170153 6.8022199) with tilt (2.7479666e-08 -1.7041289e-06 -8.8506774e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797585 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740286 estimated relative force accuracy = 6.8481697e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.026990262 -11.291526 20870.808 20872.685 20087.703 -0.0023176188 0.22135188 -2.5279116e-05 -260.38878 20597.886 20599.738 19825.021 -0.002287312 0.21845732 -2.4948548e-05 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606946 -2.5170153 -6.8022199) to (4.3606946 2.5170153 6.8022199) with tilt (2.7479666e-08 -1.7041289e-06 -8.8506774e-09) triclinic box = (-4.3606946 -2.5176461 -6.8022199) to (4.3606946 2.5176461 6.8022199) with tilt (2.7479666e-08 -1.7041289e-06 -8.8506774e-09) triclinic box = (-4.3606946 -2.5176461 -6.8039247) to (4.3606946 2.5176461 6.8039247) with tilt (2.7479666e-08 -1.7041289e-06 -8.8506774e-09) triclinic box = (-4.3606946 -2.5176461 -6.8039247) to (4.3606946 2.5176461 6.8039247) with tilt (2.7486553e-08 -1.7041289e-06 -8.8506774e-09) triclinic box = (-4.3606946 -2.5176461 -6.8039247) to (4.3606946 2.5176461 6.8039247) with tilt (2.7486553e-08 -1.704556e-06 -8.8506774e-09) triclinic box = (-4.3606946 -2.5176461 -6.8039247) to (4.3606946 2.5176461 6.8039247) with tilt (2.7486553e-08 -1.704556e-06 -8.8528956e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796431 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750524 estimated relative force accuracy = 6.8512527e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.024306876 -11.291619 18663.071 18664.942 18139.764 -0.007875036 0.2173622 0.0055059903 -260.39092 18419.019 18420.865 17902.555 -0.0077720562 0.21451981 0.0054339899 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617873 -2.5176461 -6.8039247) to (4.3617873 2.5176461 6.8039247) with tilt (2.7486553e-08 -1.704556e-06 -8.8528956e-09) triclinic box = (-4.3617873 -2.5182769 -6.8039247) to (4.3617873 2.5182769 6.8039247) with tilt (2.7486553e-08 -1.704556e-06 -8.8528956e-09) triclinic box = (-4.3617873 -2.5182769 -6.8056295) to (4.3617873 2.5182769 6.8056295) with tilt (2.7486553e-08 -1.704556e-06 -8.8528956e-09) triclinic box = (-4.3617873 -2.5182769 -6.8056295) to (4.3617873 2.5182769 6.8056295) with tilt (2.749344e-08 -1.704556e-06 -8.8528956e-09) triclinic box = (-4.3617873 -2.5182769 -6.8056295) to (4.3617873 2.5182769 6.8056295) with tilt (2.749344e-08 -1.7049831e-06 -8.8528956e-09) triclinic box = (-4.3617873 -2.5182769 -6.8056295) to (4.3617873 2.5182769 6.8056295) with tilt (2.749344e-08 -1.7049831e-06 -8.8551138e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795278 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760773 estimated relative force accuracy = 6.8543393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.021633753 -11.291701 16465.282 16467.148 16199.05 -0.0089800611 0.21196367 -0.0051060976 -260.39281 16249.97 16251.811 15987.219 -0.0088626313 0.20919187 -0.0050393266 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628799 -2.5182769 -6.8056295) to (4.3628799 2.5182769 6.8056295) with tilt (2.749344e-08 -1.7049831e-06 -8.8551138e-09) triclinic box = (-4.3628799 -2.5189077 -6.8056295) to (4.3628799 2.5189077 6.8056295) with tilt (2.749344e-08 -1.7049831e-06 -8.8551138e-09) triclinic box = (-4.3628799 -2.5189077 -6.8073344) to (4.3628799 2.5189077 6.8073344) with tilt (2.749344e-08 -1.7049831e-06 -8.8551138e-09) triclinic box = (-4.3628799 -2.5189077 -6.8073344) to (4.3628799 2.5189077 6.8073344) with tilt (2.7500327e-08 -1.7049831e-06 -8.8551138e-09) triclinic box = (-4.3628799 -2.5189077 -6.8073344) to (4.3628799 2.5189077 6.8073344) with tilt (2.7500327e-08 -1.7054102e-06 -8.8551138e-09) triclinic box = (-4.3628799 -2.5189077 -6.8073344) to (4.3628799 2.5189077 6.8073344) with tilt (2.7500327e-08 -1.7054102e-06 -8.857332e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771035 estimated relative force accuracy = 6.8574297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.018975497 -11.291767 14281.071 14282.943 14268.793 -0.0051068319 0.20818993 0.0017540706 -260.39434 14094.321 14096.169 14082.204 -0.0050400512 0.20546749 0.0017311331 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639725 -2.5189077 -6.8073344) to (4.3639725 2.5189077 6.8073344) with tilt (2.7500327e-08 -1.7054102e-06 -8.857332e-09) triclinic box = (-4.3639725 -2.5195386 -6.8073344) to (4.3639725 2.5195386 6.8073344) with tilt (2.7500327e-08 -1.7054102e-06 -8.857332e-09) triclinic box = (-4.3639725 -2.5195386 -6.8090392) to (4.3639725 2.5195386 6.8090392) with tilt (2.7500327e-08 -1.7054102e-06 -8.857332e-09) triclinic box = (-4.3639725 -2.5195386 -6.8090392) to (4.3639725 2.5195386 6.8090392) with tilt (2.7507214e-08 -1.7054102e-06 -8.857332e-09) triclinic box = (-4.3639725 -2.5195386 -6.8090392) to (4.3639725 2.5195386 6.8090392) with tilt (2.7507214e-08 -1.7058373e-06 -8.857332e-09) triclinic box = (-4.3639725 -2.5195386 -6.8090392) to (4.3639725 2.5195386 6.8090392) with tilt (2.7507214e-08 -1.7058373e-06 -8.8595502e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792971 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002278131 estimated relative force accuracy = 6.8605238e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.016322917 -11.291825 12105.812 12107.699 12348.482 0.0013196213 0.20705586 0.0021154852 -260.39568 11947.508 11949.37 12187.004 0.001302365 0.20434825 0.0020878215 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650652 -2.5195386 -6.8090392) to (4.3650652 2.5195386 6.8090392) with tilt (2.7507214e-08 -1.7058373e-06 -8.8595502e-09) triclinic box = (-4.3650652 -2.5201694 -6.8090392) to (4.3650652 2.5201694 6.8090392) with tilt (2.7507214e-08 -1.7058373e-06 -8.8595502e-09) triclinic box = (-4.3650652 -2.5201694 -6.810744) to (4.3650652 2.5201694 6.810744) with tilt (2.7507214e-08 -1.7058373e-06 -8.8595502e-09) triclinic box = (-4.3650652 -2.5201694 -6.810744) to (4.3650652 2.5201694 6.810744) with tilt (2.7514101e-08 -1.7058373e-06 -8.8595502e-09) triclinic box = (-4.3650652 -2.5201694 -6.810744) to (4.3650652 2.5201694 6.810744) with tilt (2.7514101e-08 -1.7062644e-06 -8.8595502e-09) triclinic box = (-4.3650652 -2.5201694 -6.810744) to (4.3650652 2.5201694 6.810744) with tilt (2.7514101e-08 -1.7062644e-06 -8.8617684e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791818 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791596 estimated relative force accuracy = 6.8636216e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.013682994 -11.291885 9941.2345 9943.0774 10437.473 -0.0080048223 0.20357112 -0.00052896566 -260.39705 9811.2357 9813.0544 10300.985 -0.0079001454 0.20090907 -0.00052204851 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661578 -2.5201694 -6.810744) to (4.3661578 2.5201694 6.810744) with tilt (2.7514101e-08 -1.7062644e-06 -8.8617684e-09) triclinic box = (-4.3661578 -2.5208002 -6.810744) to (4.3661578 2.5208002 6.810744) with tilt (2.7514101e-08 -1.7062644e-06 -8.8617684e-09) triclinic box = (-4.3661578 -2.5208002 -6.8124488) to (4.3661578 2.5208002 6.8124488) with tilt (2.7514101e-08 -1.7062644e-06 -8.8617684e-09) triclinic box = (-4.3661578 -2.5208002 -6.8124488) to (4.3661578 2.5208002 6.8124488) with tilt (2.7520988e-08 -1.7062644e-06 -8.8617684e-09) triclinic box = (-4.3661578 -2.5208002 -6.8124488) to (4.3661578 2.5208002 6.8124488) with tilt (2.7520988e-08 -1.7066915e-06 -8.8617684e-09) triclinic box = (-4.3661578 -2.5208002 -6.8124488) to (4.3661578 2.5208002 6.8124488) with tilt (2.7520988e-08 -1.7066915e-06 -8.8639867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790665 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801895 estimated relative force accuracy = 6.8667231e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.011050932 -11.291922 7788.8468 7790.6943 8536.5664 -0.0065280342 0.20625144 0.0037371162 -260.39792 7686.9941 7688.8174 8424.936 -0.0064426688 0.20355434 0.0036882469 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672504 -2.5208002 -6.8124488) to (4.3672504 2.5208002 6.8124488) with tilt (2.7520988e-08 -1.7066915e-06 -8.8639867e-09) triclinic box = (-4.3672504 -2.5214311 -6.8124488) to (4.3672504 2.5214311 6.8124488) with tilt (2.7520988e-08 -1.7066915e-06 -8.8639867e-09) triclinic box = (-4.3672504 -2.5214311 -6.8141536) to (4.3672504 2.5214311 6.8141536) with tilt (2.7520988e-08 -1.7066915e-06 -8.8639867e-09) triclinic box = (-4.3672504 -2.5214311 -6.8141536) to (4.3672504 2.5214311 6.8141536) with tilt (2.7527875e-08 -1.7066915e-06 -8.8639867e-09) triclinic box = (-4.3672504 -2.5214311 -6.8141536) to (4.3672504 2.5214311 6.8141536) with tilt (2.7527875e-08 -1.7071186e-06 -8.8639867e-09) triclinic box = (-4.3672504 -2.5214311 -6.8141536) to (4.3672504 2.5214311 6.8141536) with tilt (2.7527875e-08 -1.7071186e-06 -8.8662049e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789512 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812207 estimated relative force accuracy = 6.8698283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0084349064 -11.291956 5645.4494 5647.302 6643.3186 -0.0015130411 0.20112367 0.00081056905 -260.3987 5571.6254 5573.4537 6556.4456 -0.0014932555 0.19849363 0.00079996946 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683431 -2.5214311 -6.8141536) to (4.3683431 2.5214311 6.8141536) with tilt (2.7527875e-08 -1.7071186e-06 -8.8662049e-09) triclinic box = (-4.3683431 -2.5220619 -6.8141536) to (4.3683431 2.5220619 6.8141536) with tilt (2.7527875e-08 -1.7071186e-06 -8.8662049e-09) triclinic box = (-4.3683431 -2.5220619 -6.8158584) to (4.3683431 2.5220619 6.8158584) with tilt (2.7527875e-08 -1.7071186e-06 -8.8662049e-09) triclinic box = (-4.3683431 -2.5220619 -6.8158584) to (4.3683431 2.5220619 6.8158584) with tilt (2.7534763e-08 -1.7071186e-06 -8.8662049e-09) triclinic box = (-4.3683431 -2.5220619 -6.8158584) to (4.3683431 2.5220619 6.8158584) with tilt (2.7534763e-08 -1.7075457e-06 -8.8662049e-09) triclinic box = (-4.3683431 -2.5220619 -6.8158584) to (4.3683431 2.5220619 6.8158584) with tilt (2.7534763e-08 -1.7075457e-06 -8.8684231e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002282253 estimated relative force accuracy = 6.8729373e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0058258652 -11.291981 3514.7321 3516.5696 4761.3637 -0.0018454064 0.20362526 0.0057390995 -260.39926 3468.7709 3470.5843 4699.1006 -0.0018212746 0.2009625 0.0056640508 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694357 -2.5220619 -6.8158584) to (4.3694357 2.5220619 6.8158584) with tilt (2.7534763e-08 -1.7075457e-06 -8.8684231e-09) triclinic box = (-4.3694357 -2.5226927 -6.8158584) to (4.3694357 2.5226927 6.8158584) with tilt (2.7534763e-08 -1.7075457e-06 -8.8684231e-09) triclinic box = (-4.3694357 -2.5226927 -6.8175633) to (4.3694357 2.5226927 6.8175633) with tilt (2.7534763e-08 -1.7075457e-06 -8.8684231e-09) triclinic box = (-4.3694357 -2.5226927 -6.8175633) to (4.3694357 2.5226927 6.8175633) with tilt (2.754165e-08 -1.7075457e-06 -8.8684231e-09) triclinic box = (-4.3694357 -2.5226927 -6.8175633) to (4.3694357 2.5226927 6.8175633) with tilt (2.754165e-08 -1.7079728e-06 -8.8684231e-09) triclinic box = (-4.3694357 -2.5226927 -6.8175633) to (4.3694357 2.5226927 6.8175633) with tilt (2.754165e-08 -1.7079728e-06 -8.8706413e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832866 estimated relative force accuracy = 6.8760499e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0034635895 -11.291996 1395.1073 1396.9635 2889.7133 -0.0041489195 0.19730543 7.7890484e-05 -260.39961 1376.8639 1378.6957 2851.9253 -0.0040946652 0.19472532 7.687193e-05 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705283 -2.5226927 -6.8175633) to (4.3705283 2.5226927 6.8175633) with tilt (2.754165e-08 -1.7079728e-06 -8.8706413e-09) triclinic box = (-4.3705283 -2.5233236 -6.8175633) to (4.3705283 2.5233236 6.8175633) with tilt (2.754165e-08 -1.7079728e-06 -8.8706413e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.754165e-08 -1.7079728e-06 -8.8706413e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7079728e-06 -8.8706413e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8706413e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786053 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843215 estimated relative force accuracy = 6.8791663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0019284402 -11.292 -715.07365 -713.22652 1027.8175 -0.0063523826 0.19502269 0.0054435684 -260.3997 -705.72283 -703.89985 1014.377 -0.0062693142 0.19247243 0.0053723843 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371621 -2.5233236 -6.8192681) to (4.371621 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.371621 -2.5239544 -6.8192681) to (4.371621 2.5239544 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.371621 -2.5239544 -6.8209729) to (4.371621 2.5239544 6.8209729) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.371621 -2.5239544 -6.8209729) to (4.371621 2.5239544 6.8209729) with tilt (2.7555424e-08 -1.7083999e-06 -8.8728595e-09) triclinic box = (-4.371621 -2.5239544 -6.8209729) to (4.371621 2.5239544 6.8209729) with tilt (2.7555424e-08 -1.708827e-06 -8.8728595e-09) triclinic box = (-4.371621 -2.5239544 -6.8209729) to (4.371621 2.5239544 6.8209729) with tilt (2.7555424e-08 -1.708827e-06 -8.8750777e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.307849 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853575 estimated relative force accuracy = 6.8822864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0019559587 -11.291988 -2812.7209 -2810.8505 -823.78847 0.0021335862 0.19169194 -0.0060392724 -260.39942 -2775.9397 -2774.0938 -813.01601 0.0021056858 0.18918524 -0.0059602985 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727136 -2.5239544 -6.8209729) to (4.3727136 2.5239544 6.8209729) with tilt (2.7555424e-08 -1.708827e-06 -8.8750777e-09) triclinic box = (-4.3727136 -2.5245852 -6.8209729) to (4.3727136 2.5245852 6.8209729) with tilt (2.7555424e-08 -1.708827e-06 -8.8750777e-09) triclinic box = (-4.3727136 -2.5245852 -6.8226777) to (4.3727136 2.5245852 6.8226777) with tilt (2.7555424e-08 -1.708827e-06 -8.8750777e-09) triclinic box = (-4.3727136 -2.5245852 -6.8226777) to (4.3727136 2.5245852 6.8226777) with tilt (2.7562311e-08 -1.708827e-06 -8.8750777e-09) triclinic box = (-4.3727136 -2.5245852 -6.8226777) to (4.3727136 2.5245852 6.8226777) with tilt (2.7562311e-08 -1.7092541e-06 -8.8750777e-09) triclinic box = (-4.3727136 -2.5245852 -6.8226777) to (4.3727136 2.5245852 6.8226777) with tilt (2.7562311e-08 -1.7092541e-06 -8.8772959e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783747 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863948 estimated relative force accuracy = 6.8854102e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0045226168 -11.291981 -4900.6464 -4898.8059 -2667.6964 -0.0082661586 0.19248909 0.0052244751 -260.39927 -4836.5619 -4834.7455 -2632.8117 -0.0081580643 0.18997196 0.0051561561 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738062 -2.5245852 -6.8226777) to (4.3738062 2.5245852 6.8226777) with tilt (2.7562311e-08 -1.7092541e-06 -8.8772959e-09) triclinic box = (-4.3738062 -2.5252161 -6.8226777) to (4.3738062 2.5252161 6.8226777) with tilt (2.7562311e-08 -1.7092541e-06 -8.8772959e-09) triclinic box = (-4.3738062 -2.5252161 -6.8243825) to (4.3738062 2.5252161 6.8243825) with tilt (2.7562311e-08 -1.7092541e-06 -8.8772959e-09) triclinic box = (-4.3738062 -2.5252161 -6.8243825) to (4.3738062 2.5252161 6.8243825) with tilt (2.7569198e-08 -1.7092541e-06 -8.8772959e-09) triclinic box = (-4.3738062 -2.5252161 -6.8243825) to (4.3738062 2.5252161 6.8243825) with tilt (2.7569198e-08 -1.7096812e-06 -8.8772959e-09) triclinic box = (-4.3738062 -2.5252161 -6.8243825) to (4.3738062 2.5252161 6.8243825) with tilt (2.7569198e-08 -1.7096812e-06 -8.8795142e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782594 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874334 estimated relative force accuracy = 6.8885377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0070803202 -11.291955 -6977.2458 -6975.4091 -4500.5893 -0.0060347301 0.19029962 0.0063032577 -260.39867 -6886.0062 -6884.1935 -4441.7363 -0.0059558156 0.18781112 0.0062208317 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748989 -2.5252161 -6.8243825) to (4.3748989 2.5252161 6.8243825) with tilt (2.7569198e-08 -1.7096812e-06 -8.8795142e-09) triclinic box = (-4.3748989 -2.5258469 -6.8243825) to (4.3748989 2.5258469 6.8243825) with tilt (2.7569198e-08 -1.7096812e-06 -8.8795142e-09) triclinic box = (-4.3748989 -2.5258469 -6.8260873) to (4.3748989 2.5258469 6.8260873) with tilt (2.7569198e-08 -1.7096812e-06 -8.8795142e-09) triclinic box = (-4.3748989 -2.5258469 -6.8260873) to (4.3748989 2.5258469 6.8260873) with tilt (2.7576085e-08 -1.7096812e-06 -8.8795142e-09) triclinic box = (-4.3748989 -2.5258469 -6.8260873) to (4.3748989 2.5258469 6.8260873) with tilt (2.7576085e-08 -1.7101083e-06 -8.8795142e-09) triclinic box = (-4.3748989 -2.5258469 -6.8260873) to (4.3748989 2.5258469 6.8260873) with tilt (2.7576085e-08 -1.7101083e-06 -8.8817324e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781442 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884731 estimated relative force accuracy = 6.8916689e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.0096300485 -11.29191 -9038.1257 -9036.2859 -6324.0011 -0.0011515788 0.18648991 0.00065639824 -260.39763 -8919.9365 -8918.1208 -6241.3038 -0.0011365199 0.18405123 0.00064781469 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759915 -2.5258469 -6.8260873) to (4.3759915 2.5258469 6.8260873) with tilt (2.7576085e-08 -1.7101083e-06 -8.8817324e-09) triclinic box = (-4.3759915 -2.5264777 -6.8260873) to (4.3759915 2.5264777 6.8260873) with tilt (2.7576085e-08 -1.7101083e-06 -8.8817324e-09) triclinic box = (-4.3759915 -2.5264777 -6.8277922) to (4.3759915 2.5264777 6.8277922) with tilt (2.7576085e-08 -1.7101083e-06 -8.8817324e-09) triclinic box = (-4.3759915 -2.5264777 -6.8277922) to (4.3759915 2.5264777 6.8277922) with tilt (2.7582973e-08 -1.7101083e-06 -8.8817324e-09) triclinic box = (-4.3759915 -2.5264777 -6.8277922) to (4.3759915 2.5264777 6.8277922) with tilt (2.7582973e-08 -1.7105354e-06 -8.8817324e-09) triclinic box = (-4.3759915 -2.5264777 -6.8277922) to (4.3759915 2.5264777 6.8277922) with tilt (2.7582973e-08 -1.7105354e-06 -8.8839506e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780289 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895141 estimated relative force accuracy = 6.8948038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.012160842 -11.291871 -11094.241 -11092.405 -8138.4333 -0.00096831689 0.18279592 -0.0023665204 -260.39673 -10949.164 -10947.352 -8032.0092 -0.00095565446 0.18040555 -0.0023355741 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770841 -2.5264777 -6.8277922) to (4.3770841 2.5264777 6.8277922) with tilt (2.7582973e-08 -1.7105354e-06 -8.8839506e-09) triclinic box = (-4.3770841 -2.5271085 -6.8277922) to (4.3770841 2.5271085 6.8277922) with tilt (2.7582973e-08 -1.7105354e-06 -8.8839506e-09) triclinic box = (-4.3770841 -2.5271085 -6.829497) to (4.3770841 2.5271085 6.829497) with tilt (2.7582973e-08 -1.7105354e-06 -8.8839506e-09) triclinic box = (-4.3770841 -2.5271085 -6.829497) to (4.3770841 2.5271085 6.829497) with tilt (2.758986e-08 -1.7105354e-06 -8.8839506e-09) triclinic box = (-4.3770841 -2.5271085 -6.829497) to (4.3770841 2.5271085 6.829497) with tilt (2.758986e-08 -1.7109625e-06 -8.8839506e-09) triclinic box = (-4.3770841 -2.5271085 -6.829497) to (4.3770841 2.5271085 6.829497) with tilt (2.758986e-08 -1.7109625e-06 -8.8861688e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905563 estimated relative force accuracy = 6.8979424e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.014686463 -11.291819 -13138.723 -13136.9 -9943.6521 -0.0032870244 0.18194085 -0.0071120563 -260.39554 -12966.912 -12965.112 -9813.6216 -0.0032440408 0.17956166 -0.0070190539 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781768 -2.5271085 -6.829497) to (4.3781768 2.5271085 6.829497) with tilt (2.758986e-08 -1.7109625e-06 -8.8861688e-09) triclinic box = (-4.3781768 -2.5277394 -6.829497) to (4.3781768 2.5277394 6.829497) with tilt (2.758986e-08 -1.7109625e-06 -8.8861688e-09) triclinic box = (-4.3781768 -2.5277394 -6.8312018) to (4.3781768 2.5277394 6.8312018) with tilt (2.758986e-08 -1.7109625e-06 -8.8861688e-09) triclinic box = (-4.3781768 -2.5277394 -6.8312018) to (4.3781768 2.5277394 6.8312018) with tilt (2.7596747e-08 -1.7109625e-06 -8.8861688e-09) triclinic box = (-4.3781768 -2.5277394 -6.8312018) to (4.3781768 2.5277394 6.8312018) with tilt (2.7596747e-08 -1.7113896e-06 -8.8861688e-09) triclinic box = (-4.3781768 -2.5277394 -6.8312018) to (4.3781768 2.5277394 6.8312018) with tilt (2.7596747e-08 -1.7113896e-06 -8.888387e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915998 estimated relative force accuracy = 6.9010847e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.017199386 -11.291759 -15173.246 -15171.416 -11739.824 -0.011766485 0.17698764 0.0037254524 -260.39414 -14974.829 -14973.024 -11586.305 -0.011612617 0.17467322 0.0036767357 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792694 -2.5277394 -6.8312018) to (4.3792694 2.5277394 6.8312018) with tilt (2.7596747e-08 -1.7113896e-06 -8.888387e-09) triclinic box = (-4.3792694 -2.5283702 -6.8312018) to (4.3792694 2.5283702 6.8312018) with tilt (2.7596747e-08 -1.7113896e-06 -8.888387e-09) triclinic box = (-4.3792694 -2.5283702 -6.8329066) to (4.3792694 2.5283702 6.8329066) with tilt (2.7596747e-08 -1.7113896e-06 -8.888387e-09) triclinic box = (-4.3792694 -2.5283702 -6.8329066) to (4.3792694 2.5283702 6.8329066) with tilt (2.7603634e-08 -1.7113896e-06 -8.888387e-09) triclinic box = (-4.3792694 -2.5283702 -6.8329066) to (4.3792694 2.5283702 6.8329066) with tilt (2.7603634e-08 -1.7118167e-06 -8.888387e-09) triclinic box = (-4.3792694 -2.5283702 -6.8329066) to (4.3792694 2.5283702 6.8329066) with tilt (2.7603634e-08 -1.7118167e-06 -8.8906052e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581254 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026543933 estimated relative force accuracy = 7.9936266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.019696815 -11.291682 -17195.773 -17193.955 -13524.609 -0.013491063 0.18096266 0.0012146448 -260.39237 -16970.908 -16969.115 -13347.751 -0.013314644 0.17859626 0.0011987612 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.380362 -2.5283702 -6.8329066) to (4.380362 2.5283702 6.8329066) with tilt (2.7603634e-08 -1.7118167e-06 -8.8906052e-09) triclinic box = (-4.380362 -2.529001 -6.8329066) to (4.380362 2.529001 6.8329066) with tilt (2.7603634e-08 -1.7118167e-06 -8.8906052e-09) triclinic box = (-4.380362 -2.529001 -6.8346114) to (4.380362 2.529001 6.8346114) with tilt (2.7603634e-08 -1.7118167e-06 -8.8906052e-09) triclinic box = (-4.380362 -2.529001 -6.8346114) to (4.380362 2.529001 6.8346114) with tilt (2.7610521e-08 -1.7118167e-06 -8.8906052e-09) triclinic box = (-4.380362 -2.529001 -6.8346114) to (4.380362 2.529001 6.8346114) with tilt (2.7610521e-08 -1.7122438e-06 -8.8906052e-09) triclinic box = (-4.380362 -2.529001 -6.8346114) to (4.380362 2.529001 6.8346114) with tilt (2.7610521e-08 -1.7122438e-06 -8.8928235e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775679 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936904 estimated relative force accuracy = 6.9073804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.022186973 -11.291597 -19205.889 -19204.079 -15302.404 -0.0041702666 0.1742783 -0.0046660348 -260.39041 -18954.739 -18952.953 -15102.298 -0.0041157331 0.17199931 -0.0046050183 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814547 -2.529001 -6.8346114) to (4.3814547 2.529001 6.8346114) with tilt (2.7610521e-08 -1.7122438e-06 -8.8928235e-09) triclinic box = (-4.3814547 -2.5296319 -6.8346114) to (4.3814547 2.5296319 6.8346114) with tilt (2.7610521e-08 -1.7122438e-06 -8.8928235e-09) triclinic box = (-4.3814547 -2.5296319 -6.8363162) to (4.3814547 2.5296319 6.8363162) with tilt (2.7610521e-08 -1.7122438e-06 -8.8928235e-09) triclinic box = (-4.3814547 -2.5296319 -6.8363162) to (4.3814547 2.5296319 6.8363162) with tilt (2.7617408e-08 -1.7122438e-06 -8.8928235e-09) triclinic box = (-4.3814547 -2.5296319 -6.8363162) to (4.3814547 2.5296319 6.8363162) with tilt (2.7617408e-08 -1.7126709e-06 -8.8928235e-09) triclinic box = (-4.3814547 -2.5296319 -6.8363162) to (4.3814547 2.5296319 6.8363162) with tilt (2.7617408e-08 -1.7126709e-06 -8.8950417e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774527 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947375 estimated relative force accuracy = 6.9105338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.024672378 -11.291507 -21208.624 -21206.814 -17070.756 -0.0083359689 0.17931842 0.0036042496 -260.38833 -20931.284 -20929.498 -16847.526 -0.0082269617 0.17697352 0.0035571178 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825473 -2.5296319 -6.8363162) to (4.3825473 2.5296319 6.8363162) with tilt (2.7617408e-08 -1.7126709e-06 -8.8950417e-09) triclinic box = (-4.3825473 -2.5302627 -6.8363162) to (4.3825473 2.5302627 6.8363162) with tilt (2.7617408e-08 -1.7126709e-06 -8.8950417e-09) triclinic box = (-4.3825473 -2.5302627 -6.8380211) to (4.3825473 2.5302627 6.8380211) with tilt (2.7617408e-08 -1.7126709e-06 -8.8950417e-09) triclinic box = (-4.3825473 -2.5302627 -6.8380211) to (4.3825473 2.5302627 6.8380211) with tilt (2.7624295e-08 -1.7126709e-06 -8.8950417e-09) triclinic box = (-4.3825473 -2.5302627 -6.8380211) to (4.3825473 2.5302627 6.8380211) with tilt (2.7624295e-08 -1.713098e-06 -8.8950417e-09) triclinic box = (-4.3825473 -2.5302627 -6.8380211) to (4.3825473 2.5302627 6.8380211) with tilt (2.7624295e-08 -1.713098e-06 -8.8972599e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773375 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957859 estimated relative force accuracy = 6.9136909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.027141672 -11.291408 -23200.877 -23199.068 -18829.353 -0.010168345 0.17744581 0.0016943658 -260.38606 -22897.485 -22895.7 -18583.126 -0.010035376 0.1751254 0.0016722091 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836399 -2.5302627 -6.8380211) to (4.3836399 2.5302627 6.8380211) with tilt (2.7624295e-08 -1.713098e-06 -8.8972599e-09) triclinic box = (-4.3836399 -2.5308935 -6.8380211) to (4.3836399 2.5308935 6.8380211) with tilt (2.7624295e-08 -1.713098e-06 -8.8972599e-09) triclinic box = (-4.3836399 -2.5308935 -6.8397259) to (4.3836399 2.5308935 6.8397259) with tilt (2.7624295e-08 -1.713098e-06 -8.8972599e-09) triclinic box = (-4.3836399 -2.5308935 -6.8397259) to (4.3836399 2.5308935 6.8397259) with tilt (2.7631183e-08 -1.713098e-06 -8.8972599e-09) triclinic box = (-4.3836399 -2.5308935 -6.8397259) to (4.3836399 2.5308935 6.8397259) with tilt (2.7631183e-08 -1.7135251e-06 -8.8972599e-09) triclinic box = (-4.3836399 -2.5308935 -6.8397259) to (4.3836399 2.5308935 6.8397259) with tilt (2.7631183e-08 -1.7135251e-06 -8.8994781e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772223 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968354 estimated relative force accuracy = 6.9168517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.02959798 -11.291295 -25183.079 -25181.273 -20577.863 -0.0044215795 0.17253263 -0.000521877 -260.38346 -24853.766 -24851.984 -20308.772 -0.0043637597 0.17027647 -0.00051505255 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847326 -2.5308935 -6.8397259) to (4.3847326 2.5308935 6.8397259) with tilt (2.7631183e-08 -1.7135251e-06 -8.8994781e-09) triclinic box = (-4.3847326 -2.5315244 -6.8397259) to (4.3847326 2.5315244 6.8397259) with tilt (2.7631183e-08 -1.7135251e-06 -8.8994781e-09) triclinic box = (-4.3847326 -2.5315244 -6.8414307) to (4.3847326 2.5315244 6.8414307) with tilt (2.7631183e-08 -1.7135251e-06 -8.8994781e-09) triclinic box = (-4.3847326 -2.5315244 -6.8414307) to (4.3847326 2.5315244 6.8414307) with tilt (2.763807e-08 -1.7135251e-06 -8.8994781e-09) triclinic box = (-4.3847326 -2.5315244 -6.8414307) to (4.3847326 2.5315244 6.8414307) with tilt (2.763807e-08 -1.7139522e-06 -8.8994781e-09) triclinic box = (-4.3847326 -2.5315244 -6.8414307) to (4.3847326 2.5315244 6.8414307) with tilt (2.763807e-08 -1.7139522e-06 -8.9016963e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771071 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978863 estimated relative force accuracy = 6.9200162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.032051823 -11.291187 -27155.621 -27153.817 -22319.459 -0.0012844209 0.17146388 0.0060577421 -260.38095 -26800.514 -26798.734 -22027.593 -0.0012676249 0.1692217 0.0059785266 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858252 -2.5315244 -6.8414307) to (4.3858252 2.5315244 6.8414307) with tilt (2.763807e-08 -1.7139522e-06 -8.9016963e-09) triclinic box = (-4.3858252 -2.5321552 -6.8414307) to (4.3858252 2.5321552 6.8414307) with tilt (2.763807e-08 -1.7139522e-06 -8.9016963e-09) triclinic box = (-4.3858252 -2.5321552 -6.8431355) to (4.3858252 2.5321552 6.8431355) with tilt (2.763807e-08 -1.7139522e-06 -8.9016963e-09) triclinic box = (-4.3858252 -2.5321552 -6.8431355) to (4.3858252 2.5321552 6.8431355) with tilt (2.7644957e-08 -1.7139522e-06 -8.9016963e-09) triclinic box = (-4.3858252 -2.5321552 -6.8431355) to (4.3858252 2.5321552 6.8431355) with tilt (2.7644957e-08 -1.7143793e-06 -8.9016963e-09) triclinic box = (-4.3858252 -2.5321552 -6.8431355) to (4.3858252 2.5321552 6.8431355) with tilt (2.7644957e-08 -1.7143793e-06 -8.9039145e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769919 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989383 estimated relative force accuracy = 6.9231844e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.034492225 -11.291058 -29116.813 -29115.019 -24051.151 -0.010094511 0.16250571 0.0090606236 -260.37798 -28736.061 -28734.29 -23736.64 -0.0099625074 0.16038067 0.0089421403 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869178 -2.5321552 -6.8431355) to (4.3869178 2.5321552 6.8431355) with tilt (2.7644957e-08 -1.7143793e-06 -8.9039145e-09) triclinic box = (-4.3869178 -2.532786 -6.8431355) to (4.3869178 2.532786 6.8431355) with tilt (2.7644957e-08 -1.7143793e-06 -8.9039145e-09) triclinic box = (-4.3869178 -2.532786 -6.8448403) to (4.3869178 2.532786 6.8448403) with tilt (2.7644957e-08 -1.7143793e-06 -8.9039145e-09) triclinic box = (-4.3869178 -2.532786 -6.8448403) to (4.3869178 2.532786 6.8448403) with tilt (2.7651844e-08 -1.7143793e-06 -8.9039145e-09) triclinic box = (-4.3869178 -2.532786 -6.8448403) to (4.3869178 2.532786 6.8448403) with tilt (2.7651844e-08 -1.7148064e-06 -8.9039145e-09) triclinic box = (-4.3869178 -2.532786 -6.8448403) to (4.3869178 2.532786 6.8448403) with tilt (2.7651844e-08 -1.7148064e-06 -8.9061327e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768767 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999916 estimated relative force accuracy = 6.9263563e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.036917668 -11.29092 -31067.916 -31066.15 -25772.584 -0.0054741177 0.16439146 0.0048301549 -260.3748 -30661.649 -30659.906 -25435.563 -0.0054025341 0.16224176 0.0047669923 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880104 -2.532786 -6.8448403) to (4.3880104 2.532786 6.8448403) with tilt (2.7651844e-08 -1.7148064e-06 -8.9061327e-09) triclinic box = (-4.3880104 -2.5334169 -6.8448403) to (4.3880104 2.5334169 6.8448403) with tilt (2.7651844e-08 -1.7148064e-06 -8.9061327e-09) triclinic box = (-4.3880104 -2.5334169 -6.8465452) to (4.3880104 2.5334169 6.8465452) with tilt (2.7651844e-08 -1.7148064e-06 -8.9061327e-09) triclinic box = (-4.3880104 -2.5334169 -6.8465452) to (4.3880104 2.5334169 6.8465452) with tilt (2.7658731e-08 -1.7148064e-06 -8.9061327e-09) triclinic box = (-4.3880104 -2.5334169 -6.8465452) to (4.3880104 2.5334169 6.8465452) with tilt (2.7658731e-08 -1.7152335e-06 -8.9061327e-09) triclinic box = (-4.3880104 -2.5334169 -6.8465452) to (4.3880104 2.5334169 6.8465452) with tilt (2.7658731e-08 -1.7152335e-06 -8.908351e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767615 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010461 estimated relative force accuracy = 6.9295318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.039337241 -11.29078 -33010.525 -33008.737 -27486.502 -0.0074997749 0.1609175 -0.0039421899 -260.37158 -32578.855 -32577.091 -27127.069 -0.0074017024 0.15881322 -0.003890639 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891031 -2.5334169 -6.8465452) to (4.3891031 2.5334169 6.8465452) with tilt (2.7658731e-08 -1.7152335e-06 -8.908351e-09) triclinic box = (-4.3891031 -2.5340477 -6.8465452) to (4.3891031 2.5340477 6.8465452) with tilt (2.7658731e-08 -1.7152335e-06 -8.908351e-09) triclinic box = (-4.3891031 -2.5340477 -6.84825) to (4.3891031 2.5340477 6.84825) with tilt (2.7658731e-08 -1.7152335e-06 -8.908351e-09) triclinic box = (-4.3891031 -2.5340477 -6.84825) to (4.3891031 2.5340477 6.84825) with tilt (2.7665618e-08 -1.7152335e-06 -8.908351e-09) triclinic box = (-4.3891031 -2.5340477 -6.84825) to (4.3891031 2.5340477 6.84825) with tilt (2.7665618e-08 -1.7156606e-06 -8.908351e-09) triclinic box = (-4.3891031 -2.5340477 -6.84825) to (4.3891031 2.5340477 6.84825) with tilt (2.7665618e-08 -1.7156606e-06 -8.9105692e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766464 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021018 estimated relative force accuracy = 6.9327111e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.041749952 -11.29063 -34941.557 -34939.776 -29191.393 -0.0093820287 0.16073132 0.0053035042 -260.36812 -34484.635 -34482.878 -28809.665 -0.0092593424 0.15862948 0.0052341517 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901957 -2.5340477 -6.84825) to (4.3901957 2.5340477 6.84825) with tilt (2.7665618e-08 -1.7156606e-06 -8.9105692e-09) triclinic box = (-4.3901957 -2.5346785 -6.84825) to (4.3901957 2.5346785 6.84825) with tilt (2.7665618e-08 -1.7156606e-06 -8.9105692e-09) triclinic box = (-4.3901957 -2.5346785 -6.8499548) to (4.3901957 2.5346785 6.8499548) with tilt (2.7665618e-08 -1.7156606e-06 -8.9105692e-09) triclinic box = (-4.3901957 -2.5346785 -6.8499548) to (4.3901957 2.5346785 6.8499548) with tilt (2.7672505e-08 -1.7156606e-06 -8.9105692e-09) triclinic box = (-4.3901957 -2.5346785 -6.8499548) to (4.3901957 2.5346785 6.8499548) with tilt (2.7672505e-08 -1.7160877e-06 -8.9105692e-09) triclinic box = (-4.3901957 -2.5346785 -6.8499548) to (4.3901957 2.5346785 6.8499548) with tilt (2.7672505e-08 -1.7160877e-06 -8.9127874e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765312 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031587 estimated relative force accuracy = 6.9358941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.044148662 -11.290466 -36862.312 -36860.538 -30887.123 -0.002060785 0.15813162 0.0068064571 -260.36434 -36380.273 -36378.522 -30483.22 -0.0020338366 0.15606378 0.0067174509 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912883 -2.5346785 -6.8499548) to (4.3912883 2.5346785 6.8499548) with tilt (2.7672505e-08 -1.7160877e-06 -8.9127874e-09) triclinic box = (-4.3912883 -2.5353094 -6.8499548) to (4.3912883 2.5353094 6.8499548) with tilt (2.7672505e-08 -1.7160877e-06 -8.9127874e-09) triclinic box = (-4.3912883 -2.5353094 -6.8516596) to (4.3912883 2.5353094 6.8516596) with tilt (2.7672505e-08 -1.7160877e-06 -8.9127874e-09) triclinic box = (-4.3912883 -2.5353094 -6.8516596) to (4.3912883 2.5353094 6.8516596) with tilt (2.7679392e-08 -1.7160877e-06 -8.9127874e-09) triclinic box = (-4.3912883 -2.5353094 -6.8516596) to (4.3912883 2.5353094 6.8516596) with tilt (2.7679392e-08 -1.7165148e-06 -8.9127874e-09) triclinic box = (-4.3912883 -2.5353094 -6.8516596) to (4.3912883 2.5353094 6.8516596) with tilt (2.7679392e-08 -1.7165148e-06 -8.9150056e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076416 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042169 estimated relative force accuracy = 6.9390807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.046533811 -11.2903 -38774.607 -38772.812 -32574.118 -0.0048007667 0.15500668 0.0012420638 -260.3605 -38267.562 -38265.79 -32148.155 -0.0047379884 0.1529797 0.0012258217 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.392381 -2.5353094 -6.8516596) to (4.392381 2.5353094 6.8516596) with tilt (2.7679392e-08 -1.7165148e-06 -8.9150056e-09) triclinic box = (-4.392381 -2.5359402 -6.8516596) to (4.392381 2.5359402 6.8516596) with tilt (2.7679392e-08 -1.7165148e-06 -8.9150056e-09) triclinic box = (-4.392381 -2.5359402 -6.8533644) to (4.392381 2.5359402 6.8533644) with tilt (2.7679392e-08 -1.7165148e-06 -8.9150056e-09) triclinic box = (-4.392381 -2.5359402 -6.8533644) to (4.392381 2.5359402 6.8533644) with tilt (2.768628e-08 -1.7165148e-06 -8.9150056e-09) triclinic box = (-4.392381 -2.5359402 -6.8533644) to (4.392381 2.5359402 6.8533644) with tilt (2.768628e-08 -1.7169419e-06 -8.9150056e-09) triclinic box = (-4.392381 -2.5359402 -6.8533644) to (4.392381 2.5359402 6.8533644) with tilt (2.768628e-08 -1.7169419e-06 -8.9172238e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763009 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052763 estimated relative force accuracy = 6.942271e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 340 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0.048917078 -11.290119 -40675.948 -40674.177 -34251.553 -0.008683209 0.15410429 0.0052089801 -260.35634 -40144.04 -40142.291 -33803.654 -0.008569661 0.15208911 0.0051408636 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 131.74856767553569625 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705283 -2.5359402 -6.8533644) to (4.3705283 2.5359402 6.8533644) with tilt (2.768628e-08 -1.7169419e-06 -8.9172238e-09) triclinic box = (-4.3705283 -2.5233236 -6.8533644) to (4.3705283 2.5233236 6.8533644) with tilt (2.768628e-08 -1.7169419e-06 -8.9172238e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.768628e-08 -1.7169419e-06 -8.9172238e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7169419e-06 -8.9172238e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.9172238e-09) triclinic box = (-4.3705283 -2.5233236 -6.8192681) to (4.3705283 2.5233236 6.8192681) with tilt (2.7548537e-08 -1.7083999e-06 -8.8728595e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786053 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843215 estimated relative force accuracy = 6.8791663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 340 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 340 0 -11.292 -715.07365 -713.22652 1027.8175 -0.0063523781 0.1950227 0.0054435647 -260.3997 -705.72283 -703.89985 1014.377 -0.0062693098 0.19247244 0.0053723806 342 0 -11.292 -712.70849 -710.87469 1026.4027 0.00018331698 0.19736574 -0.0029479582 -260.39971 -703.38859 -701.57877 1012.9807 0.00018091979 0.19478484 -0.0029094086 Loop time of 0.0595731 on 1 procs for 2 steps with 60 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 = -260.399704050413 -260.399706662568 -260.399706662568 Force two-norm initial, final = 12.477954 12.448972 Force max component initial, final = 8.9000115 8.8877504 Final line search alpha, max atom move = 2.7469339e-09 2.4414062e-08 Iterations, force evaluations = 2 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019122 | 0.019122 | 0.019122 | 0.0 | 32.10 Bond | 5.127e-06 | 5.127e-06 | 5.127e-06 | 0.0 | 0.01 Kspace | 0.014017 | 0.014017 | 0.014017 | 0.0 | 23.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043204 | 0.00043204 | 0.00043204 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.808e-06 | 9.808e-06 | 9.808e-06 | 0.0 | 0.02 Other | | 0.02599 | | | 43.62 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 342 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 342 0.0019432153 -11.292 -711.87787 -710.04393 1026.7976 0.00022758179 0.19754251 -0.0029716111 -260.3997 -702.56883 -700.75887 1013.3705 0.00022460576 0.1949593 -0.0029327522 343 0.0019428939 -11.291999 -711.8857 -710.05455 1026.8067 -0.0065085179 0.20015837 -0.00016955352 -260.3997 -702.57656 -700.76936 1013.3795 -0.0064234077 0.19754096 -0.00016733631 Loop time of 0.00459576 on 1 procs for 1 steps with 60 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 = -260.399696670925 -260.399696670925 -260.399695799777 Force two-norm initial, final = 0.22479123 0.22475729 Force max component initial, final = 0.044811611 0.044804199 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002621 | 0.002621 | 0.002621 | 0.0 | 57.03 Bond | 1.424e-06 | 1.424e-06 | 1.424e-06 | 0.0 | 0.03 Kspace | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 40.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.2919e-05 | 6.2919e-05 | 6.2919e-05 | 0.0 | 1.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.626e-05 | | | 0.79 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-4.3486733 -2.5233222 -6.8192734) to (4.3486733 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.8192734) to (4.3486733 2.5107056 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638583 estimated relative force accuracy = 6.8175421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.054466035 -11.290073 43596.335 43598.242 40150.436 -0.016220599 0.23968942 0.0017317895 -260.35526 43026.237 43028.119 39625.4 -0.016008486 0.23655506 0.0017091434 Loop time of 1.142e-06 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349766 -2.5107056 -6.785177) to (4.349766 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.785177) to (4.349766 2.5113364 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648697 estimated relative force accuracy = 6.8205877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.051666879 -11.290267 41270.753 41272.675 38097.566 -0.002487282 0.23502797 -0.0036971112 -260.35974 40731.067 40732.963 37599.374 -0.0024547565 0.23195458 -0.0036487651 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508586 -2.5113364 -6.7868819) to (4.3508586 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7868819) to (4.3508586 2.5119672 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658822 estimated relative force accuracy = 6.8236371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.048885423 -11.290444 38957.961 38959.872 36055.674 -0.0082091192 0.23346915 0.0002124467 -260.36381 38448.518 38450.404 35584.184 -0.0081017708 0.23041614 0.00020966859 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519512 -2.5119672 -6.7885867) to (4.3519512 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7885867) to (4.3519512 2.5125981 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668961 estimated relative force accuracy = 6.8266902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.046107186 -11.290615 36656.3 36658.215 34022.651 -0.0056667581 0.23460107 -0.00022674833 -260.36778 36176.955 36178.845 33577.746 -0.0055926554 0.23153326 -0.00022378321 Loop time of 7.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530439 -2.5125981 -6.7902915) to (4.3530439 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7902915) to (4.3530439 2.5132289 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679111 estimated relative force accuracy = 6.829747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.043339963 -11.290781 34366.208 34368.108 32000.987 -0.0012024576 0.2354259 0.0048328278 -260.3716 33916.81 33918.685 31582.518 -0.0011867334 0.2323473 0.0047696302 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541365 -2.5132289 -6.7919963) to (4.3541365 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7919963) to (4.3541365 2.5138597 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689274 estimated relative force accuracy = 6.8328076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.040589218 -11.290931 32087.957 32089.852 29990.072 -0.0086654699 0.22736657 0.0043237679 -260.37506 31668.351 31670.221 29597.9 -0.0085521538 0.22439336 0.0042672271 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552291 -2.5138597 -6.7937011) to (4.3552291 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7937011) to (4.3552291 2.5144906 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002269945 estimated relative force accuracy = 6.8358719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.037848682 -11.291071 29821.386 29823.271 27988.131 -0.0065487042 0.22374947 0.00090107597 -260.37829 29431.42 29433.28 27622.137 -0.0064630685 0.22082356 0.00088929284 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563218 -2.5144906 -6.7954059) to (4.3563218 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7954059) to (4.3563218 2.5151214 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709638 estimated relative force accuracy = 6.8389399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.035116835 -11.291203 27566.734 27568.632 25997.73 -0.0013608827 0.21623175 0.0058291488 -260.38132 27206.251 27208.125 25657.765 -0.0013430868 0.21340415 0.0057529225 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574144 -2.5151214 -6.7971108) to (4.3574144 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7971108) to (4.3574144 2.5157522 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719838 estimated relative force accuracy = 6.8420117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.032395415 -11.291319 25325.633 25327.546 24017.402 -0.0071926826 0.21744857 -0.0056505687 -260.38401 24994.456 24996.345 23703.333 -0.0070986258 0.21460506 -0.0055766777 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358507 -2.5157522 -6.7988156) to (4.358507 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.7988156) to (4.358507 2.5163831 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273005 estimated relative force accuracy = 6.8450872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.029689795 -11.291429 23093.629 23095.513 22046.97 -0.0039555427 0.21703733 -0.00012902431 -260.38655 22791.64 22793.499 21758.668 -0.0039038171 0.21419919 -0.00012733709 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595996 -2.5163831 -6.8005204) to (4.3595996 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8005204) to (4.3595996 2.5170139 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740275 estimated relative force accuracy = 6.8481664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.026995497 -11.291526 20873.241 20875.105 20086.264 -0.0052071516 0.22440242 0.0084503037 -260.38878 20600.287 20602.127 19823.601 -0.0051390591 0.22146797 0.0083398013 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606923 -2.5170139 -6.8022252) to (4.3606923 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.8022252) to (4.3606923 2.5176447 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750513 estimated relative force accuracy = 6.8512493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.024312263 -11.291619 18665.492 18667.366 18138.342 -0.0091353475 0.21120083 -0.00089351198 -260.39092 18421.408 18423.258 17901.152 -0.009015887 0.20843901 -0.00088182776 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617849 -2.5176447 -6.80393) to (4.3617849 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.80393) to (4.3617849 2.5182756 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760762 estimated relative force accuracy = 6.8543359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.021638822 -11.291701 16467.697 16469.584 16197.624 -0.00809462 0.21545014 -0.0027098653 -260.39281 16252.354 16254.216 15985.812 -0.0079887688 0.21263276 -0.0026744291 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628775 -2.5182756 -6.8056349) to (4.3628775 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8056349) to (4.3628775 2.5189064 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771024 estimated relative force accuracy = 6.8574263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.018980727 -11.291767 14283.488 14285.374 14267.373 -0.0089136533 0.20689781 0.0031913506 -260.39434 14096.707 14098.568 14080.802 -0.0087970919 0.20419226 0.0031496182 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 atoms 116.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.62e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639702 -2.5189064 -6.8073397) to (4.3639702 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8073397) to (4.3639702 2.5195372 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781299 estimated relative force accuracy = 6.8605204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.016327879 -11.291825 12108.216 12110.077 12347.036 -0.0020771161 0.21132244 -0.0033331531 -260.39568 11949.881 11951.717 12185.577 -0.0020499542 0.20855903 -0.0032895664 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650628 -2.5195372 -6.8090445) to (4.3650628 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8090445) to (4.3650628 2.520168 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791585 estimated relative force accuracy = 6.8636182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.013688409 -11.291885 9943.6367 9945.498 10436.015 0.0011018835 0.21166835 0.0044333132 -260.39705 9813.6064 9815.4434 10299.546 0.0010874744 0.20890042 0.0043753399 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661554 -2.520168 -6.8107493) to (4.3661554 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8107493) to (4.3661554 2.5207989 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801884 estimated relative force accuracy = 6.8667197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.011056221 -11.291922 7791.2357 7793.0907 8535.1436 -0.0060184109 0.20056204 0.0049781535 -260.39792 7689.3517 7691.1825 8423.5318 -0.0059397098 0.19793934 0.0049130556 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672481 -2.5207989 -6.8124541) to (4.3672481 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.8124541) to (4.3672481 2.5214297 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789512 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812196 estimated relative force accuracy = 6.8698249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0084403802 -11.291956 5647.8295 5649.6703 6641.8763 -0.007963569 0.20386899 0.0011430087 -260.3987 5573.9744 5575.791 6555.0222 -0.0078594315 0.20120305 0.0011280619 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683407 -2.5214297 -6.814159) to (4.3683407 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.814159) to (4.3683407 2.5220605 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822519 estimated relative force accuracy = 6.8729339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0058315586 -11.291981 3517.1239 3518.9634 4759.9341 -0.0072524466 0.19960725 0.00033788943 -260.39926 3471.1314 3472.9469 4697.6898 -0.0071576083 0.19699704 0.00033347094 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694333 -2.5220605 -6.8158638) to (4.3694333 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8158638) to (4.3694333 2.5226914 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832855 estimated relative force accuracy = 6.8760465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0034793622 -11.291996 1397.4736 1399.3238 2888.261 -0.0052361346 0.20009164 0.0049220529 -260.39961 1379.1992 1381.0252 2850.492 -0.005167663 0.19747509 0.0048576885 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370526 -2.5226914 -6.8175686) to (4.370526 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8175686) to (4.370526 2.5233222 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0019428939 -11.291999 -711.8857 -710.05455 1026.8067 -0.0065085195 0.20015837 -0.00016955425 -260.3997 -702.57656 -700.76936 1013.3795 -0.0064234094 0.19754095 -0.00016733704 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716186 -2.5233222 -6.8192734) to (4.3716186 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8192734) to (4.3716186 2.523953 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853564 estimated relative force accuracy = 6.882283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0019502619 -11.291988 -2810.3478 -2808.5147 -825.2222 0.0027805696 0.19341053 -0.0056901324 -260.39942 -2773.5977 -2771.7885 -814.43098 0.0027442089 0.19088135 -0.005615724 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727112 -2.523953 -6.8209782) to (4.3727112 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.8209782) to (4.3727112 2.5245839 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863937 estimated relative force accuracy = 6.8854068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.00451682 -11.291981 -4898.2999 -4896.4814 -2669.1367 -0.0089240185 0.19672339 0.00098954108 -260.39927 -4834.2461 -4832.4515 -2634.2331 -0.0088073215 0.1941509 0.00097660112 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738039 -2.5245839 -6.822683) to (4.3738039 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.822683) to (4.3738039 2.5252147 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874322 estimated relative force accuracy = 6.8885343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0070745758 -11.291955 -6974.9121 -6973.065 -4502.0347 -0.00056293051 0.18772181 0.0047285261 -260.39867 -6883.703 -6881.8801 -4443.1628 -0.00055556922 0.18526702 0.0046666925 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748965 -2.5252147 -6.8243879) to (4.3748965 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8243879) to (4.3748965 2.5258455 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002288472 estimated relative force accuracy = 6.8916655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.0096244592 -11.29191 -9035.8058 -9033.9754 -6325.4508 -0.0041084616 0.18801443 0.0019872435 -260.39763 -8917.647 -8915.8405 -6242.7346 -0.0040547363 0.18555582 0.0019612569 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759891 -2.5258455 -6.8260927) to (4.3759891 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8260927) to (4.3759891 2.5264763 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002289513 estimated relative force accuracy = 6.8948004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.012155296 -11.291871 -11091.917 -11090.095 -8139.8787 -0.0096935752 0.18636614 6.7172122e-05 -260.39673 -10946.871 -10945.073 -8033.4357 -0.0095668149 0.18392908 6.629373e-05 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770817 -2.5264763 -6.8277975) to (4.3770817 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8277975) to (4.3770817 2.5271072 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905552 estimated relative force accuracy = 6.897939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.01468086 -11.291819 -13136.408 -13134.565 -9945.0962 -0.012265549 0.18044821 -0.010583241 -260.39554 -12964.626 -12962.808 -9815.0468 -0.012105156 0.17808854 -0.010444847 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781744 -2.5271072 -6.8295023) to (4.3781744 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8295023) to (4.3781744 2.527738 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915986 estimated relative force accuracy = 6.9010813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.01719359 -11.291759 -15170.928 -15169.122 -11741.271 -0.0036592686 0.17830898 0.00016049535 -260.39414 -14972.542 -14970.759 -11587.733 -0.0036114173 0.17597728 0.0001583966 Loop time of 1.142e-06 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379267 -2.527738 -6.8312071) to (4.379267 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.8312071) to (4.379267 2.5283688 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581255 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002654391 estimated relative force accuracy = 7.9936197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.019692051 -11.291682 -17193.468 -17191.673 -13526.082 -0.010588875 0.17493805 0.0022420637 -260.39237 -16968.634 -16966.862 -13349.205 -0.010450407 0.17265043 0.0022127448 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803596 -2.5283688 -6.832912) to (4.3803596 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.832912) to (4.3803596 2.5289997 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077568 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936892 estimated relative force accuracy = 6.907377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.022181543 -11.291597 -19203.593 -19201.78 -15303.846 -0.0071311719 0.17515501 -0.0084441739 -260.39041 -18952.472 -18950.684 -15103.721 -0.0070379194 0.17286455 -0.0083337517 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814523 -2.5289997 -6.8346168) to (4.3814523 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8346168) to (4.3814523 2.5296305 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947364 estimated relative force accuracy = 6.9105304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.024667352 -11.291507 -21206.336 -21204.543 -17072.221 -0.00047873755 0.16977068 0.002909057 -260.38833 -20929.026 -20927.257 -16848.972 -0.00047247723 0.16755063 0.002871016 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825449 -2.5296305 -6.8363216) to (4.3825449 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8363216) to (4.3825449 2.5302613 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957847 estimated relative force accuracy = 6.9136875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.02713615 -11.291408 -23198.6 -23196.797 -18830.828 -0.0074491719 0.16917779 -0.0024572827 -260.38607 -22895.238 -22893.458 -18584.582 -0.0073517611 0.16696549 -0.0024251495 Loop time of 6.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836375 -2.5302613 -6.8380264) to (4.3836375 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8380264) to (4.3836375 2.5308922 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968343 estimated relative force accuracy = 6.9168483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.029592382 -11.291295 -25180.794 -25178.996 -20579.33 -0.011714663 0.17584661 0.0014266138 -260.38346 -24851.512 -24849.737 -20310.22 -0.011561474 0.17354711 0.0014079583 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847302 -2.5308922 -6.8397312) to (4.3847302 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.8397312) to (4.3847302 2.531523 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978851 estimated relative force accuracy = 6.9200128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.032046215 -11.291187 -27153.348 -27151.545 -22320.913 -0.0056975142 0.16727215 0.0068564193 -260.38095 -26798.271 -26796.491 -22029.028 -0.0056230093 0.16508477 0.0067667598 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858228 -2.531523 -6.841436) to (4.3858228 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.841436) to (4.3858228 2.5321538 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989372 estimated relative force accuracy = 6.9231809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.034486682 -11.291058 -29114.542 -29112.747 -24052.616 -0.0029277246 0.16681072 0.0096156047 -260.37799 -28733.819 -28732.047 -23738.086 -0.0028894395 0.16462938 0.009489864 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869154 -2.5321538 -6.8431409) to (4.3869154 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8431409) to (4.3869154 2.5327847 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999904 estimated relative force accuracy = 6.9263528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.036912229 -11.29092 -31065.679 -31063.883 -25774.047 -0.0048809636 0.16580814 -0.0049217373 -260.3748 -30659.441 -30657.668 -25437.007 -0.0048171366 0.16363991 -0.0048573771 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880081 -2.5327847 -6.8448457) to (4.3880081 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8448457) to (4.3880081 2.5334155 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571653 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026656706 estimated relative force accuracy = 8.0275878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.039331736 -11.29078 -33007.262 -33005.476 -27487.564 -0.0067262605 0.15923847 0.0010197249 -260.37157 -32575.634 -32573.873 -27128.117 -0.006638303 0.15715615 0.0010063902 Loop time of 9.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891007 -2.5334155 -6.8465505) to (4.3891007 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8465505) to (4.3891007 2.5340463 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766464 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021006 estimated relative force accuracy = 6.9327076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.041744416 -11.29063 -34939.311 -34937.506 -29192.836 -3.0872424e-05 0.1667353 0.0037649626 -260.36812 -34482.419 -34480.637 -28811.089 -3.0468714e-05 0.16455495 0.0037157292 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901933 -2.5340463 -6.8482553) to (4.3901933 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8482553) to (4.3901933 2.5346771 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031576 estimated relative force accuracy = 6.9358906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.044143088 -11.290466 -36860.067 -36858.288 -30888.583 -0.0072669989 0.16498292 0.011340225 -260.36434 -36378.057 -36376.302 -30484.661 -0.0071719703 0.16282548 0.011191932 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.391286 -2.5346771 -6.8499601) to (4.391286 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.8499601) to (4.391286 2.535308 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042157 estimated relative force accuracy = 6.9390772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.046528074 -11.2903 -38772.37 -38770.589 -32575.589 0.0054288478 0.16112538 -0.0030186311 -260.3605 -38265.354 -38263.597 -32149.607 0.0053578562 0.15901839 -0.0029791573 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923786 -2.535308 -6.851665) to (4.3923786 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.851665) to (4.3923786 2.5359388 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052751 estimated relative force accuracy = 6.9422675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 343 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0.048911445 -11.290119 -40673.72 -40671.934 -34252.994 -0.0029878477 0.15341189 0.0030433733 -260.35634 -40141.841 -40140.078 -33805.076 -0.0029487764 0.15140576 0.0030035759 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.98882068493944075 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370526 -2.5359388 -6.8533698) to (4.370526 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8533698) to (4.370526 2.5233222 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 343 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 343 0 -11.291999 -711.8857 -710.05455 1026.8067 -0.006508521 0.20015836 -0.00016955435 -260.3997 -702.57656 -700.76936 1013.3795 -0.0064234108 0.19754094 -0.00016733713 344 0 -11.291999 -711.8857 -710.05455 1026.8067 -0.0065085206 0.20015836 -0.00016955426 -260.3997 -702.57656 -700.76936 1013.3795 -0.0064234105 0.19754094 -0.00016733704 Loop time of 0.0362094 on 1 procs for 1 steps with 60 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 = -260.399695799777 -260.399695799777 -260.399695799777 Force two-norm initial, final = 12.444699 12.444699 Force max component initial, final = 8.8916526 8.8916526 Final line search alpha, max atom move = 2.7457283e-09 2.4414063e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012197 | 0.012197 | 0.012197 | 0.0 | 33.68 Bond | 3.388e-06 | 3.388e-06 | 3.388e-06 | 0.0 | 0.01 Kspace | 0.0087775 | 0.0087775 | 0.0087775 | 0.0 | 24.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027518 | 0.00027518 | 0.00027518 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.352e-06 | 6.352e-06 | 6.352e-06 | 0.0 | 0.02 Other | | 0.01495 | | | 41.29 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 344 Parameters for fire: dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback abcfire 0.1 20 1.1 0.5 0.25 0.99 2 0 verlet yes no Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 344 0.0019428939 -11.291999 -711.8857 -710.05455 1026.8067 -0.0065085206 0.20015836 -0.00016955452 -260.3997 -702.57657 -700.76936 1013.3795 -0.0064234104 0.19754094 -0.0001673373 345 0.0019429021 -11.291999 -711.89819 -710.06264 1026.8099 -0.0080566568 0.19960647 0.0021619234 -260.3997 -702.58888 -700.77734 1013.3826 -0.007951302 0.19699627 0.0021336525 Loop time of 0.00458206 on 1 procs for 1 steps with 60 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 = -260.399695799777 -260.399695799777 -260.399695946089 Force two-norm initial, final = 0.22475729 0.22473034 Force max component initial, final = 0.044804199 0.044804386 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.002609 | 0.002609 | 0.002609 | 0.0 | 56.94 Bond | 1.012e-06 | 1.012e-06 | 1.012e-06 | 0.0 | 0.02 Kspace | 0.0018789 | 0.0018789 | 0.0018789 | 0.0 | 41.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.7296e-05 | 5.7296e-05 | 5.7296e-05 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.579e-05 | | | 0.78 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-4.3486733 -2.5233222 -6.8192734) to (4.3486733 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.8192734) to (4.3486733 2.5107056 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638583 estimated relative force accuracy = 6.8175421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.054465369 -11.290073 43596.327 43598.228 40150.445 -0.013925125 0.24288943 0.0021973419 -260.35526 43026.23 43028.106 39625.409 -0.01374303 0.23971323 0.0021686078 Loop time of 1.112e-06 on 1 procs for 0 steps with 60 atoms 179.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.112e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349766 -2.5107056 -6.785177) to (4.349766 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.785177) to (4.349766 2.5113364 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648697 estimated relative force accuracy = 6.8205877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.051666646 -11.290267 41270.747 41272.663 38097.57 -0.0060095289 0.23524901 -0.00062894102 -260.35974 40731.06 40732.951 37599.379 -0.0059309439 0.23217272 -0.00062071653 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508586 -2.5113364 -6.7868819) to (4.3508586 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7868819) to (4.3508586 2.5119672 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658822 estimated relative force accuracy = 6.8236371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.048885166 -11.290443 38957.954 38959.863 36055.682 -0.010154017 0.23385838 -0.0019109698 -260.36381 38448.511 38450.395 35584.191 -0.010021236 0.23080027 -0.0018859805 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519512 -2.5119672 -6.7885867) to (4.3519512 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7885867) to (4.3519512 2.5125981 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668961 estimated relative force accuracy = 6.8266902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.046106936 -11.290615 36656.284 36658.206 34022.655 -0.0044542735 0.23033917 -0.0007580248 -260.36778 36176.94 36178.837 33577.75 -0.0043960262 0.22732709 -0.00074811231 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530439 -2.5125981 -6.7902915) to (4.3530439 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7902915) to (4.3530439 2.5132289 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679111 estimated relative force accuracy = 6.829747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.043339759 -11.290781 34366.194 34368.104 32000.995 -0.0050311612 0.23105032 0.0049554844 -260.3716 33916.796 33918.681 31582.526 -0.0049653701 0.22802893 0.0048906828 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 99.8% 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 | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541365 -2.5132289 -6.7919963) to (4.3541365 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7919963) to (4.3541365 2.5138597 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689274 estimated relative force accuracy = 6.8328076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.040588984 -11.290931 32087.953 32089.848 29990.092 -0.013459422 0.22464549 0.0018213316 -260.37506 31668.348 31670.218 29597.92 -0.013283417 0.22170787 0.0017975146 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552291 -2.5138597 -6.7937011) to (4.3552291 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7937011) to (4.3552291 2.5144906 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002269945 estimated relative force accuracy = 6.8358719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.03784815 -11.291071 29821.37 29823.268 27988.143 -0.008767033 0.2164799 -7.9915501e-05 -260.37829 29431.404 29433.277 27622.149 -0.0086523888 0.21364905 -7.8870467e-05 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563218 -2.5144906 -6.7954059) to (4.3563218 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7954059) to (4.3563218 2.5151214 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709638 estimated relative force accuracy = 6.8389399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.035116389 -11.291202 27566.729 27568.628 25997.741 -0.0022402614 0.21788656 0.0060214764 -260.38132 27206.246 27208.121 25657.775 -0.0022109661 0.21503732 0.0059427352 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574144 -2.5151214 -6.7971108) to (4.3574144 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7971108) to (4.3574144 2.5157522 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719838 estimated relative force accuracy = 6.8420117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.032394995 -11.291319 25325.63 25327.533 24017.413 -0.0079783955 0.21696236 -0.0049023544 -260.38401 24994.453 24996.332 23703.344 -0.0078740641 0.2141252 -0.0048382477 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358507 -2.5157522 -6.7988156) to (4.358507 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.7988156) to (4.358507 2.5163831 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273005 estimated relative force accuracy = 6.8450872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.029689426 -11.291429 23093.621 23095.498 22046.974 -0.0026115869 0.21707065 0.00062623953 -260.38655 22791.632 22793.484 21758.672 -0.0025774358 0.21423207 0.00061805037 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595996 -2.5163831 -6.8005204) to (4.3595996 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8005204) to (4.3595996 2.5170139 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740275 estimated relative force accuracy = 6.8481664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.02699504 -11.291526 20873.234 20875.1 20086.278 -0.0075827669 0.2240706 0.0081524342 -260.38878 20600.28 20602.122 19823.615 -0.0074836091 0.22114049 0.008045827 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606923 -2.5170139 -6.8022252) to (4.3606923 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.8022252) to (4.3606923 2.5176447 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750513 estimated relative force accuracy = 6.8512493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.024311813 -11.291619 18665.484 18667.354 18138.348 -0.0061807055 0.21138566 0.0042748937 -260.39092 18421.401 18423.246 17901.157 -0.006099882 0.20862142 0.0042189921 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617849 -2.5176447 -6.80393) to (4.3617849 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.80393) to (4.3617849 2.5182756 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760762 estimated relative force accuracy = 6.8543359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.021638375 -11.291701 16467.684 16469.571 16197.626 -0.0082868504 0.20956 -0.0014793424 -260.39281 16252.341 16254.203 15985.814 -0.0081784854 0.20681964 -0.0014599974 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628775 -2.5182756 -6.8056349) to (4.3628775 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8056349) to (4.3628775 2.5189064 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771024 estimated relative force accuracy = 6.8574263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.01898054 -11.291767 14283.475 14285.361 14267.368 -0.0082586156 0.20559662 0.0054703978 -260.39434 14096.693 14098.555 14080.798 -0.0081506199 0.20290808 0.0053988629 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639702 -2.5189064 -6.8073397) to (4.3639702 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8073397) to (4.3639702 2.5195372 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781299 estimated relative force accuracy = 6.8605204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.016327398 -11.291825 12108.198 12110.059 12347.04 -0.0020287243 0.20926199 -0.0068012294 -260.39568 11949.863 11951.699 12185.581 -0.0020021952 0.20652553 -0.0067122915 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650628 -2.5195372 -6.8090445) to (4.3650628 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8090445) to (4.3650628 2.520168 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791585 estimated relative force accuracy = 6.8636182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.013688002 -11.291885 9943.6289 9945.4858 10436.023 0.0005878387 0.21071 -0.00021454851 -260.39705 9813.5987 9815.4313 10299.554 0.00058015169 0.2079546 -0.00021174291 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661554 -2.520168 -6.8107493) to (4.3661554 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8107493) to (4.3661554 2.5207989 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801884 estimated relative force accuracy = 6.8667197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.011055945 -11.291922 7791.2261 7793.0808 8535.144 -0.0046678376 0.20356337 -0.00059131831 -260.39792 7689.3423 7691.1728 8423.5322 -0.0046067975 0.20090143 -0.0005835858 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672481 -2.5207989 -6.8124541) to (4.3672481 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.8124541) to (4.3672481 2.5214297 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789512 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812196 estimated relative force accuracy = 6.8698249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.008439964 -11.291956 5647.8171 5649.6679 6641.8853 -0.0091135231 0.20147095 0.00151203 -260.3987 5573.9621 5575.7887 6555.0311 -0.008994348 0.19883637 0.0014922576 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683407 -2.5214297 -6.814159) to (4.3683407 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.814159) to (4.3683407 2.5220605 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822519 estimated relative force accuracy = 6.8729339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0058311371 -11.291981 3517.1063 3518.9519 4759.9423 -0.01129499 0.19971996 -0.0038171039 -260.39926 3471.1141 3472.9355 4697.6978 -0.011147288 0.19710828 -0.0037671887 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694333 -2.5220605 -6.8158638) to (4.3694333 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8158638) to (4.3694333 2.5226914 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832855 estimated relative force accuracy = 6.8760465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0034789061 -11.291996 1397.4719 1399.3143 2888.2801 -0.002260687 0.20113539 0.0054776421 -260.39961 1379.1976 1381.0159 2850.5109 -0.0022311246 0.19850519 0.0054060125 Loop time of 1.092e-06 on 1 procs for 0 steps with 60 atoms 183.2% 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 | | 1.092e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370526 -2.5226914 -6.8175686) to (4.370526 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8175686) to (4.370526 2.5233222 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0019429021 -11.291999 -711.89819 -710.06264 1026.8099 -0.0080566658 0.19960647 0.0021619245 -260.3997 -702.58888 -700.77734 1013.3826 -0.0079513109 0.19699627 0.0021336536 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716186 -2.5233222 -6.8192734) to (4.3716186 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8192734) to (4.3716186 2.523953 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853564 estimated relative force accuracy = 6.882283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0019506919 -11.291988 -2810.3664 -2808.5262 -825.22812 -0.0024939855 0.19561411 -0.0061043957 -260.39942 -2773.6159 -2771.7998 -814.43683 -0.0024613723 0.19305612 -0.0060245702 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727112 -2.523953 -6.8209782) to (4.3727112 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.8209782) to (4.3727112 2.5245839 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863937 estimated relative force accuracy = 6.8854068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0045170368 -11.291981 -4898.3114 -4896.4895 -2669.1272 -0.0058521999 0.20001617 0.0014654286 -260.39927 -4834.2575 -4832.4594 -2634.2237 -0.0057756722 0.19740061 0.0014462656 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 atoms 210.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.52e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738039 -2.5245839 -6.822683) to (4.3738039 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.822683) to (4.3738039 2.5252147 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874322 estimated relative force accuracy = 6.8885343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.00707475 -11.291955 -6974.9198 -6973.0734 -4502.026 -4.1183252e-05 0.18456674 0.0027273264 -260.39867 -6883.7106 -6881.8884 -4443.1542 -4.064471e-05 0.18215321 0.0026916618 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748965 -2.5252147 -6.8243879) to (4.3748965 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8243879) to (4.3748965 2.5258455 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002288472 estimated relative force accuracy = 6.8916655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.0096247584 -11.29191 -9035.8085 -9033.98 -6325.4438 -0.0033258751 0.19221388 -0.001103654 -260.39763 -8917.6496 -8915.845 -6242.7276 -0.0032823835 0.18970035 -0.0010892219 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759891 -2.5258455 -6.8260927) to (4.3759891 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8260927) to (4.3759891 2.5264763 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002289513 estimated relative force accuracy = 6.8948004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.012155569 -11.291871 -11091.925 -11090.104 -8139.8719 -0.008259814 0.18243771 -0.00149845 -260.39673 -10946.879 -10945.082 -8033.4289 -0.0081518026 0.18005202 -0.0014788551 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770817 -2.5264763 -6.8277975) to (4.3770817 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8277975) to (4.3770817 2.5271072 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905552 estimated relative force accuracy = 6.897939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.014681289 -11.291819 -13136.412 -13134.576 -9945.0942 -0.0093776984 0.18541165 -0.0069015341 -260.39554 -12964.63 -12962.819 -9815.0448 -0.0092550688 0.18298707 -0.0068112846 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781744 -2.5271072 -6.8295023) to (4.3781744 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8295023) to (4.3781744 2.527738 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915986 estimated relative force accuracy = 6.9010813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.017193839 -11.291759 -15170.94 -15169.135 -11741.264 -0.0025052355 0.17763399 -0.00087029168 -260.39414 -14972.554 -14970.772 -11587.727 -0.0024724752 0.17531112 -0.00085891111 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379267 -2.527738 -6.8312071) to (4.379267 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.8312071) to (4.379267 2.5283688 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581255 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002654391 estimated relative force accuracy = 7.9936197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.019692293 -11.291682 -17193.482 -17191.689 -13526.078 -0.0071882678 0.17914145 0.00084394235 -260.39237 -16968.648 -16966.878 -13349.201 -0.0070942687 0.17679886 0.00083290634 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803596 -2.5283688 -6.832912) to (4.3803596 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.832912) to (4.3803596 2.5289997 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077568 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936892 estimated relative force accuracy = 6.907377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.022181821 -11.291597 -19203.613 -19201.789 -15303.851 -0.0082869507 0.17212 -0.0069388757 -260.39041 -18952.493 -18950.692 -15103.726 -0.0081785844 0.16986923 -0.0068481379 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814523 -2.5289997 -6.8346168) to (4.3814523 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8346168) to (4.3814523 2.5296305 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947364 estimated relative force accuracy = 6.9105304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.024667876 -11.291507 -21206.345 -21204.561 -17072.212 -0.0021223202 0.16563083 0.0017795757 -260.38833 -20929.035 -20927.275 -16848.963 -0.0020945671 0.16346492 0.0017563047 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825449 -2.5296305 -6.8363216) to (4.3825449 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8363216) to (4.3825449 2.5302613 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957847 estimated relative force accuracy = 6.9136875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.027136438 -11.291408 -23198.605 -23196.817 -18830.818 -0.0072139875 0.17551 0.00051242008 -260.38607 -22895.243 -22893.478 -18584.573 -0.0071196521 0.1732149 0.0005057193 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836375 -2.5302613 -6.8380264) to (4.3836375 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8380264) to (4.3836375 2.5308922 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968343 estimated relative force accuracy = 6.9168483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.029592638 -11.291295 -25180.805 -25179.006 -20579.326 -0.012560462 0.17414923 8.5985945e-05 -260.38346 -24851.523 -24849.747 -20310.216 -0.012396213 0.17187193 8.486153e-05 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847302 -2.5308922 -6.8397312) to (4.3847302 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.8397312) to (4.3847302 2.531523 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978851 estimated relative force accuracy = 6.9200128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.032046421 -11.291187 -27153.359 -27151.553 -22320.899 -0.0044910056 0.16491809 0.0048504108 -260.38095 -26798.281 -26796.5 -22029.014 -0.0044322779 0.1627615 0.0047869833 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858228 -2.531523 -6.841436) to (4.3858228 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.841436) to (4.3858228 2.5321538 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989372 estimated relative force accuracy = 6.9231809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.034487007 -11.291058 -29114.563 -29112.762 -24052.606 -0.0016786157 0.16479232 0.010799031 -260.37799 -28733.84 -28732.063 -23738.076 -0.0016566648 0.16263737 0.010657815 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869154 -2.5321538 -6.8431409) to (4.3869154 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8431409) to (4.3869154 2.5327847 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999904 estimated relative force accuracy = 6.9263528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.036912511 -11.29092 -31065.684 -31063.894 -25774.041 -0.0073073642 0.16846966 -0.0018210831 -260.3748 -30659.446 -30657.68 -25437.001 -0.0072118078 0.16626663 -0.0017972693 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880081 -2.5327847 -6.8448457) to (4.3880081 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8448457) to (4.3880081 2.5334155 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571653 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026656706 estimated relative force accuracy = 8.0275878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.039331999 -11.29078 -33007.273 -33005.488 -27487.565 -0.0085405187 0.16210728 0.0010422047 -260.37157 -32575.646 -32573.884 -27128.117 -0.0084288366 0.15998745 0.0010285761 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891007 -2.5334155 -6.8465505) to (4.3891007 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8465505) to (4.3891007 2.5340463 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766464 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021006 estimated relative force accuracy = 6.9327076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.041744613 -11.29063 -34939.317 -34937.519 -29192.828 -0.003008279 0.1670472 0.00042028874 -260.36812 -34482.425 -34480.651 -28811.081 -0.0029689405 0.16486277 0.00041479273 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901933 -2.5340463 -6.8482553) to (4.3901933 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8482553) to (4.3901933 2.5346771 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031576 estimated relative force accuracy = 6.9358906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.044143483 -11.290466 -36860.075 -36858.299 -30888.572 -0.0073884115 0.16346996 0.0075168979 -260.36434 -36378.066 -36376.313 -30484.65 -0.0072917952 0.16133231 0.0074186015 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.391286 -2.5346771 -6.8499601) to (4.391286 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.8499601) to (4.391286 2.535308 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042157 estimated relative force accuracy = 6.9390772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.046528403 -11.2903 -38772.378 -38770.587 -32575.579 0.0074121465 0.16293479 -0.0020303379 -260.3605 -38265.362 -38263.595 -32149.597 0.0073152198 0.16080413 -0.0020037877 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923786 -2.535308 -6.851665) to (4.3923786 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.851665) to (4.3923786 2.5359388 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052751 estimated relative force accuracy = 6.9422675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 345 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0.048911651 -11.290119 -40673.731 -40671.948 -34252.99 -0.0036857698 0.15534355 0.0016715653 -260.35634 -40141.851 -40140.092 -33805.073 -0.003637572 0.15331217 0.0016497067 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.99455398398598049 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370526 -2.5359388 -6.8533698) to (4.370526 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8533698) to (4.370526 2.5233222 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 345 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 345 0 -11.291999 -711.89819 -710.06264 1026.8099 -0.0080566732 0.19960647 0.0021619238 -260.3997 -702.58888 -700.77734 1013.3826 -0.0079513182 0.19699627 0.0021336529 346 0 -11.291999 -711.89819 -710.06264 1026.8099 -0.0080566736 0.19960647 0.0021619237 -260.3997 -702.58888 -700.77734 1013.3826 -0.0079513186 0.19699627 0.0021336528 Loop time of 0.0362092 on 1 procs for 1 steps with 60 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 = -260.399695946089 -260.399695946089 -260.399695946089 Force two-norm initial, final = 12.444806 12.444806 Force max component initial, final = 8.8916799 8.8916799 Final line search alpha, max atom move = 2.7457199e-09 2.4414062e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012234 | 0.012234 | 0.012234 | 0.0 | 33.79 Bond | 3.709e-06 | 3.709e-06 | 3.709e-06 | 0.0 | 0.01 Kspace | 0.0087557 | 0.0087557 | 0.0087557 | 0.0 | 24.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002725 | 0.0002725 | 0.0002725 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.202e-06 | 6.202e-06 | 6.202e-06 | 0.0 | 0.02 Other | | 0.01494 | | | 41.25 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 346 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 346 0.0019429021 -11.291999 -711.89819 -710.06264 1026.8099 -0.0080566739 0.19960647 0.0021619235 -260.3997 -702.58889 -700.77734 1013.3826 -0.0079513189 0.19699627 0.0021336526 347 0.0019428554 -11.291999 -711.90287 -710.07582 1026.821 -0.0089886154 0.19871029 0.00063807533 -260.3997 -702.5935 -700.79035 1013.3936 -0.0088710737 0.19611181 0.00062973139 Loop time of 0.0045703 on 1 procs for 1 steps with 60 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 = -260.399695946089 -260.399695946089 -260.399695475865 Force two-norm initial, final = 0.22473034 0.22469932 Force max component initial, final = 0.044804386 0.044803309 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026179 | 0.0026179 | 0.0026179 | 0.0 | 57.28 Bond | 9.52e-07 | 9.52e-07 | 9.52e-07 | 0.0 | 0.02 Kspace | 0.0018573 | 0.0018573 | 0.0018573 | 0.0 | 40.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.8551e-05 | 5.8551e-05 | 5.8551e-05 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.559e-05 | | | 0.78 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 7 =========================== Changing box ... triclinic box = (-4.3486733 -2.5233222 -6.8192734) to (4.3486733 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.8192734) to (4.3486733 2.5107056 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638583 estimated relative force accuracy = 6.8175421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.054465029 -11.290073 43596.313 43598.227 40150.45 -0.0088751561 0.24307119 0.003797811 -260.35526 43026.216 43028.105 39625.413 -0.0087590981 0.23989261 0.0037481481 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349766 -2.5107056 -6.785177) to (4.349766 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.785177) to (4.349766 2.5113364 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648697 estimated relative force accuracy = 6.8205877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.051666331 -11.290267 41270.736 41272.653 38097.586 -0.0019140165 0.23572994 -0.00061651721 -260.35974 40731.05 40732.941 37599.394 -0.0018889874 0.23264736 -0.00060845518 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508586 -2.5113364 -6.7868819) to (4.3508586 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7868819) to (4.3508586 2.5119672 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658822 estimated relative force accuracy = 6.8236371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.048884924 -11.290444 38957.934 38959.843 36055.682 -0.010546163 0.23373177 -0.0013672192 -260.36382 38448.491 38450.375 35584.191 -0.010408254 0.23067532 -0.0013493404 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519512 -2.5119672 -6.7885867) to (4.3519512 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7885867) to (4.3519512 2.5125981 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668961 estimated relative force accuracy = 6.8266902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.046106721 -11.290616 36656.272 36658.19 34022.648 -0.0033749203 0.22883539 0.00025863985 -260.36778 36176.928 36178.821 33577.743 -0.0033307874 0.22584297 0.00025525768 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530439 -2.5125981 -6.7902915) to (4.3530439 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7902915) to (4.3530439 2.5132289 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679111 estimated relative force accuracy = 6.829747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.043339332 -11.290781 34366.181 34368.089 32000.999 -0.0013819092 0.23263998 0.002057983 -260.3716 33916.784 33918.667 31582.53 -0.0013638384 0.22959781 0.0020310713 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541365 -2.5132289 -6.7919963) to (4.3541365 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7919963) to (4.3541365 2.5138597 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689274 estimated relative force accuracy = 6.8328076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.04058881 -11.290931 32087.948 32089.836 29990.099 -0.012011398 0.22389953 -0.002450749 -260.37506 31668.342 31670.206 29597.926 -0.011854328 0.22097166 -0.0024187012 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552291 -2.5138597 -6.7937011) to (4.3552291 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7937011) to (4.3552291 2.5144906 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002269945 estimated relative force accuracy = 6.8358719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.037847944 -11.291071 29821.366 29823.254 27988.16 -0.0071205702 0.21886026 0.0046898254 -260.37829 29431.4 29433.263 27622.166 -0.0070274564 0.21599829 0.0046284978 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563218 -2.5144906 -6.7954059) to (4.3563218 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7954059) to (4.3563218 2.5151214 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709638 estimated relative force accuracy = 6.8389399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.035116082 -11.291202 27566.722 27568.618 25997.75 -0.0064397604 0.21863591 0.0033765096 -260.38132 27206.24 27208.111 25657.784 -0.0063555494 0.21577687 0.0033323559 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574144 -2.5151214 -6.7971108) to (4.3574144 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7971108) to (4.3574144 2.5157522 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719838 estimated relative force accuracy = 6.8420117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.032394588 -11.291319 25325.62 25327.52 24017.428 -0.0089656973 0.2225037 0.00023432988 -260.38401 24994.443 24996.319 23703.358 -0.0088484553 0.21959408 0.00023126561 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358507 -2.5157522 -6.7988156) to (4.358507 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.7988156) to (4.358507 2.5163831 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273005 estimated relative force accuracy = 6.8450872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.029689152 -11.291429 23093.602 23095.479 22046.984 -0.0032389314 0.2167517 0.0058220746 -260.38655 22791.613 22793.465 21758.681 -0.0031965768 0.2139173 0.0057459409 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595996 -2.5163831 -6.8005204) to (4.3595996 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8005204) to (4.3595996 2.5170139 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740275 estimated relative force accuracy = 6.8481664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.026994833 -11.291526 20873.225 20875.082 20086.278 -0.0074702149 0.22273207 0.0061168965 -260.38878 20600.272 20602.104 19823.616 -0.0073725289 0.21981946 0.0060369075 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606923 -2.5170139 -6.8022252) to (4.3606923 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.8022252) to (4.3606923 2.5176447 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750513 estimated relative force accuracy = 6.8512493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.024311534 -11.291619 18665.48 18667.353 18138.362 -0.01186254 0.20979692 0.003493061 -260.39092 18421.397 18423.245 17901.171 -0.011707416 0.20705346 0.0034473832 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617849 -2.5176447 -6.80393) to (4.3617849 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.80393) to (4.3617849 2.5182756 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760762 estimated relative force accuracy = 6.8543359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.021637982 -11.291701 16467.676 16469.554 16197.63 -0.0069523143 0.20888099 0.0023188982 -260.39281 16252.333 16254.186 15985.818 -0.0068614007 0.2061495 0.0022885746 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 atoms 126.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.92e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628775 -2.5182756 -6.8056349) to (4.3628775 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8056349) to (4.3628775 2.5189064 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771024 estimated relative force accuracy = 6.8574263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.018980282 -11.291767 14283.462 14285.351 14267.377 -0.0098733214 0.20687055 0.0030815642 -260.39434 14096.681 14098.546 14080.806 -0.0097442106 0.20416536 0.0030412674 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639702 -2.5189064 -6.8073397) to (4.3639702 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8073397) to (4.3639702 2.5195372 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781299 estimated relative force accuracy = 6.8605204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.016327071 -11.291825 12108.192 12110.053 12347.046 -0.0023687504 0.20733632 -0.0032251919 -260.39568 11949.856 11951.693 12185.587 -0.0023377749 0.20462504 -0.0031830169 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650628 -2.5195372 -6.8090445) to (4.3650628 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8090445) to (4.3650628 2.520168 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791585 estimated relative force accuracy = 6.8636182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.013687918 -11.291885 9943.6131 9945.4751 10436.036 -0.0010779748 0.2090336 -0.0034180977 -260.39705 9813.5831 9815.4208 10299.567 -0.0010638784 0.20630013 -0.0033734001 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661554 -2.520168 -6.8107493) to (4.3661554 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8107493) to (4.3661554 2.5207989 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801884 estimated relative force accuracy = 6.8667197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.011055665 -11.291922 7791.2073 7793.069 8535.1342 -0.0073861475 0.20762864 0.00093607161 -260.39792 7689.3238 7691.1611 8423.5225 -0.0072895608 0.20491354 0.00092383085 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672481 -2.5207989 -6.8124541) to (4.3672481 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.8124541) to (4.3672481 2.5214297 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789512 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812196 estimated relative force accuracy = 6.8698249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0084394688 -11.291956 5647.8067 5649.6506 6641.8852 -0.0081577919 0.20220299 0.0049087098 -260.3987 5573.9518 5575.7717 6555.031 -0.0080511147 0.19955883 0.0048445199 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683407 -2.5214297 -6.814159) to (4.3683407 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.814159) to (4.3683407 2.5220605 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822519 estimated relative force accuracy = 6.8729339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.005830874 -11.291981 3517.0919 3518.9367 4759.9431 -0.011568689 0.19868092 -0.0024732841 -260.39926 3471.0998 3472.9205 4697.6986 -0.011417409 0.19608282 -0.0024409416 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694333 -2.5220605 -6.8158638) to (4.3694333 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8158638) to (4.3694333 2.5226914 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832855 estimated relative force accuracy = 6.8760465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0034789014 -11.291996 1397.4554 1399.3029 2888.2852 -0.0017902103 0.20238206 0.0027501072 -260.39961 1379.1813 1381.0045 2850.5159 -0.0017668002 0.19973556 0.0027141447 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370526 -2.5226914 -6.8175686) to (4.370526 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8175686) to (4.370526 2.5233222 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0019428554 -11.291999 -711.90287 -710.07582 1026.821 -0.0089886168 0.1987103 0.00063807356 -260.3997 -702.5935 -700.79035 1013.3936 -0.0088710751 0.19611182 0.00062972965 Loop time of 7.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716186 -2.5233222 -6.8192734) to (4.3716186 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8192734) to (4.3716186 2.523953 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853564 estimated relative force accuracy = 6.882283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0019508863 -11.291988 -2810.3763 -2808.539 -825.22014 -0.0042287224 0.19429129 -0.0034751003 -260.39942 -2773.6257 -2771.8125 -814.42895 -0.0041734246 0.1917506 -0.0034296574 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727112 -2.523953 -6.8209782) to (4.3727112 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.8209782) to (4.3727112 2.5245839 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863937 estimated relative force accuracy = 6.8854068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0045174242 -11.291981 -4898.3154 -4896.4913 -2669.1242 -0.0052601876 0.20055256 0.00070889552 -260.39927 -4834.2614 -4832.4612 -2634.2208 -0.0051914015 0.19792998 0.00069962548 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738039 -2.5245839 -6.822683) to (4.3738039 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.822683) to (4.3738039 2.5252147 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874322 estimated relative force accuracy = 6.8885343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.007075143 -11.291955 -6974.9338 -6973.0904 -4502.0181 0.0017288532 0.18314644 0.0015340063 -260.39867 -6883.7244 -6881.9052 -4443.1464 0.0017062455 0.18075149 0.0015139465 Loop time of 7.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748965 -2.5252147 -6.8243879) to (4.3748965 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8243879) to (4.3748965 2.5258455 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002288472 estimated relative force accuracy = 6.8916655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.0096250581 -11.29191 -9035.8212 -9033.9933 -6325.4399 -0.0028338045 0.19402564 0.00033014738 -260.39763 -8917.6622 -8915.8582 -6242.7238 -0.0027967476 0.19148841 0.00032583013 Loop time of 1.002e-06 on 1 procs for 0 steps with 60 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.002e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759891 -2.5258455 -6.8260927) to (4.3759891 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8260927) to (4.3759891 2.5264763 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002289513 estimated relative force accuracy = 6.8948004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.012155949 -11.291871 -11091.935 -11090.119 -8139.8591 -0.0059389104 0.18704411 -0.00014161482 -260.39673 -10946.888 -10945.096 -8033.4163 -0.0058612489 0.18459818 -0.00013976297 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770817 -2.5264763 -6.8277975) to (4.3770817 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8277975) to (4.3770817 2.5271072 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905552 estimated relative force accuracy = 6.897939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.014681598 -11.291819 -13136.424 -13134.584 -9945.0892 -0.0039719895 0.19009327 -0.0041806773 -260.39554 -12964.642 -12962.827 -9815.0399 -0.0039200488 0.18760747 -0.0041260077 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781744 -2.5271072 -6.8295023) to (4.3781744 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8295023) to (4.3781744 2.527738 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915986 estimated relative force accuracy = 6.9010813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.017194302 -11.291759 -15170.948 -15169.148 -11741.264 -0.0018602982 0.18341152 -0.00084211742 -260.39414 -14972.562 -14970.785 -11587.726 -0.0018359716 0.18101309 -0.00083110528 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379267 -2.527738 -6.8312071) to (4.379267 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.8312071) to (4.379267 2.5283688 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581255 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002654391 estimated relative force accuracy = 7.9936197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.019692292 -11.291682 -17193.5 -17191.703 -13526.072 -0.0088143257 0.1794266 -0.006072331 -260.39237 -16968.665 -16966.891 -13349.196 -0.0086990632 0.17708029 -0.0059929247 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803596 -2.5283688 -6.832912) to (4.3803596 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.832912) to (4.3803596 2.5289997 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077568 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936892 estimated relative force accuracy = 6.907377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.022182196 -11.291597 -19203.625 -19201.803 -15303.856 -0.011147452 0.17739468 -0.0073416738 -260.39041 -18952.505 -18950.706 -15103.731 -0.01100168 0.17507494 -0.0072456687 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814523 -2.5289997 -6.8346168) to (4.3814523 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8346168) to (4.3814523 2.5296305 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947364 estimated relative force accuracy = 6.9105304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.024668399 -11.291507 -21206.356 -21204.571 -17072.215 -0.0059568619 0.16642228 0.0024618291 -260.38833 -20929.046 -20927.285 -16848.966 -0.0058789656 0.16424602 0.0024296364 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825449 -2.5296305 -6.8363216) to (4.3825449 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8363216) to (4.3825449 2.5302613 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957847 estimated relative force accuracy = 6.9136875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.027136879 -11.291408 -23198.611 -23196.829 -18830.809 -0.0055548892 0.17450313 -0.002368935 -260.38607 -22895.249 -22893.49 -18584.563 -0.0054822494 0.17222119 -0.0023379571 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836375 -2.5302613 -6.8380264) to (4.3836375 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8380264) to (4.3836375 2.5308922 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968343 estimated relative force accuracy = 6.9168483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.029592936 -11.291295 -25180.814 -25179.025 -20579.322 -0.011259914 0.17574705 -0.0018617574 -260.38346 -24851.532 -24849.765 -20310.212 -0.011112671 0.17344885 -0.0018374117 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847302 -2.5308922 -6.8397312) to (4.3847302 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.8397312) to (4.3847302 2.531523 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978851 estimated relative force accuracy = 6.9200128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.032046696 -11.291187 -27153.37 -27151.567 -22320.896 -0.0055646452 0.16419907 0.0081564364 -260.38095 -26798.293 -26796.513 -22029.012 -0.0054918778 0.16205188 0.0080497769 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858228 -2.531523 -6.841436) to (4.3858228 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.841436) to (4.3858228 2.5321538 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989372 estimated relative force accuracy = 6.9231809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.034487323 -11.291058 -29114.577 -29112.768 -24052.593 -0.0072594269 0.16416511 0.011173341 -260.37799 -28733.853 -28732.068 -23738.064 -0.0071644973 0.16201837 0.011027231 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869154 -2.5321538 -6.8431409) to (4.3869154 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8431409) to (4.3869154 2.5327847 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999904 estimated relative force accuracy = 6.9263528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.036912898 -11.29092 -31065.692 -31063.9 -25774.041 -0.0057901924 0.16779603 -0.0025259642 -260.3748 -30659.454 -30657.685 -25437.001 -0.0057144756 0.1656018 -0.0024929329 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880081 -2.5327847 -6.8448457) to (4.3880081 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8448457) to (4.3880081 2.5334155 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571653 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026656706 estimated relative force accuracy = 8.0275878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.03933214 -11.29078 -33007.281 -33005.484 -27487.556 -0.012412134 0.16086911 -0.0030729579 -260.37157 -32575.654 -32573.88 -27128.109 -0.012249824 0.15876547 -0.0030327736 Loop time of 7.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891007 -2.5334155 -6.8465505) to (4.3891007 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8465505) to (4.3891007 2.5340463 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766464 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021006 estimated relative force accuracy = 6.9327076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.041744995 -11.29063 -34939.327 -34937.528 -29192.823 -0.0014672464 0.17057379 -0.00015959605 -260.36812 -34482.434 -34480.66 -28811.076 -0.0014480596 0.16834324 -0.00015750906 Loop time of 8.51e-07 on 1 procs for 0 steps with 60 atoms 117.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901933 -2.5340463 -6.8482553) to (4.3901933 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8482553) to (4.3901933 2.5346771 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031576 estimated relative force accuracy = 6.9358906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.044143572 -11.290466 -36860.087 -36858.314 -30888.568 -0.0098741173 0.16220689 0.0090611056 -260.36434 -36378.077 -36376.327 -30484.647 -0.0097449961 0.16008575 0.0089426159 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.391286 -2.5346771 -6.8499601) to (4.391286 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.8499601) to (4.391286 2.535308 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042157 estimated relative force accuracy = 6.9390772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.04652878 -11.2903 -38772.382 -38770.598 -32575.569 0.0014110045 0.16659338 -0.0013639561 -260.3605 -38265.366 -38263.606 -32149.587 0.0013925532 0.16441488 -0.0013461201 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923786 -2.535308 -6.851665) to (4.3923786 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.851665) to (4.3923786 2.5359388 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052751 estimated relative force accuracy = 6.9422675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 347 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0.048912039 -11.290119 -40673.736 -40671.959 -34252.978 -0.0086190077 0.15323248 6.9578078e-05 -260.35634 -40141.856 -40140.102 -33805.061 -0.0085062992 0.1512287 6.8668224e-05 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.9967551105237078 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370526 -2.5359388 -6.8533698) to (4.370526 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8533698) to (4.370526 2.5233222 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 347 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 347 0 -11.291999 -711.90287 -710.07582 1026.821 -0.0089886193 0.19871031 0.00063807173 -260.3997 -702.5935 -700.79035 1013.3936 -0.0088710775 0.19611183 0.00062972784 348 0 -11.291999 -711.90287 -710.07582 1026.821 -0.0089886191 0.19871031 0.00063807158 -260.3997 -702.5935 -700.79035 1013.3936 -0.0088710773 0.19611183 0.00062972769 Loop time of 0.0362353 on 1 procs for 1 steps with 60 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 = -260.399695475865 -260.399695475865 -260.399695475865 Force two-norm initial, final = 12.444952 12.444952 Force max component initial, final = 8.8917766 8.8917766 Final line search alpha, max atom move = 2.7456901e-09 2.4414063e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012185 | 0.012185 | 0.012185 | 0.0 | 33.63 Bond | 4.767e-06 | 4.767e-06 | 4.767e-06 | 0.0 | 0.01 Kspace | 0.0087973 | 0.0087973 | 0.0087973 | 0.0 | 24.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027092 | 0.00027092 | 0.00027092 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.987e-06 | 6.987e-06 | 6.987e-06 | 0.0 | 0.02 Other | | 0.01497 | | | 41.31 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 348 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 348 0.0019428554 -11.291999 -711.90287 -710.07582 1026.821 -0.008988619 0.19871031 0.00063807111 -260.3997 -702.5935 -700.79035 1013.3936 -0.0088710772 0.19611183 0.00062972722 349 0.0019429257 -11.291999 -711.91402 -710.08905 1026.828 -0.0080472342 0.20079808 0.0034955456 -260.3997 -702.60451 -700.80341 1013.4004 -0.0079420026 0.1981723 0.0034498353 Loop time of 0.00457364 on 1 procs for 1 steps with 60 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 = -260.399695475865 -260.399695475865 -260.399695401917 Force two-norm initial, final = 0.22469932 0.22467083 Force max component initial, final = 0.044803309 0.044804931 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0026194 | 0.0026194 | 0.0026194 | 0.0 | 57.27 Bond | 1.103e-06 | 1.103e-06 | 1.103e-06 | 0.0 | 0.02 Kspace | 0.0018579 | 0.0018579 | 0.0018579 | 0.0 | 40.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.8389e-05 | 5.8389e-05 | 5.8389e-05 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.683e-05 | | | 0.81 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 8 =========================== Changing box ... triclinic box = (-4.3486733 -2.5233222 -6.8192734) to (4.3486733 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.8192734) to (4.3486733 2.5107056 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8651356e-09) triclinic box = (-4.3486733 -2.5107056 -6.785177) to (4.3486733 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809124 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638583 estimated relative force accuracy = 6.8175421e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.054464884 -11.290073 43596.305 43598.217 40150.462 -0.0075238607 0.24151258 0.0060347184 -260.35526 43026.208 43028.095 39625.426 -0.0074254732 0.23835438 0.005955804 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349766 -2.5107056 -6.785177) to (4.349766 2.5107056 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.785177) to (4.349766 2.5113364 6.785177) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7338052e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6990314e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8208099e-09) triclinic box = (-4.349766 -2.5113364 -6.7868819) to (4.349766 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648697 estimated relative force accuracy = 6.8205877e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.051665996 -11.290267 41270.723 41272.634 38097.592 -0.00032938906 0.23429559 0.0006741866 -260.35974 40731.036 40732.923 37599.4 -0.00032508173 0.23123177 0.00066537045 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508586 -2.5113364 -6.7868819) to (4.3508586 2.5113364 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7868819) to (4.3508586 2.5119672 6.7868819) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.7344921e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6994583e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8230262e-09) triclinic box = (-4.3508586 -2.5119672 -6.7885867) to (4.3508586 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658822 estimated relative force accuracy = 6.8236371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.048884694 -11.290444 38957.922 38959.831 36055.692 -0.0094761149 0.23345139 -0.00073036782 -260.36381 38448.48 38450.364 35584.202 -0.0093521983 0.2303986 -0.000720817 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519512 -2.5119672 -6.7885867) to (4.3519512 2.5119672 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7885867) to (4.3519512 2.5125981 6.7885867) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.735179e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.6998852e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8252424e-09) triclinic box = (-4.3519512 -2.5125981 -6.7902915) to (4.3519512 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668961 estimated relative force accuracy = 6.8266902e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.046106373 -11.290616 36656.257 36658.181 34022.654 -0.0053468649 0.23046378 -0.0001576097 -260.36778 36176.913 36178.812 33577.749 -0.0052769454 0.22745007 -0.00015554868 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530439 -2.5125981 -6.7902915) to (4.3530439 2.5125981 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7902915) to (4.3530439 2.5132289 6.7902915) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7358659e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.7003121e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.8274587e-09) triclinic box = (-4.3530439 -2.5132289 -6.7919963) to (4.3530439 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679111 estimated relative force accuracy = 6.829747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.04333894 -11.290781 34366.17 34368.077 32001.004 0.00089696581 0.23033691 -0.0010425822 -260.3716 33916.772 33918.655 31582.536 0.00088523643 0.22732486 -0.0010289486 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541365 -2.5132289 -6.7919963) to (4.3541365 2.5132289 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7919963) to (4.3541365 2.5138597 6.7919963) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7365528e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.700739e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.829675e-09) triclinic box = (-4.3541365 -2.5138597 -6.7937011) to (4.3541365 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689274 estimated relative force accuracy = 6.8328076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.040588418 -11.290931 32087.939 32089.829 29990.102 -0.0057724059 0.22566531 0.00034381287 -260.37506 31668.334 31670.199 29597.929 -0.0056969217 0.22271434 0.00033931692 Loop time of 1.152e-06 on 1 procs for 0 steps with 60 atoms 260.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.152e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552291 -2.5138597 -6.7937011) to (4.3552291 2.5138597 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7937011) to (4.3552291 2.5144906 6.7937011) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7372397e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7011659e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8318913e-09) triclinic box = (-4.3552291 -2.5144906 -6.7954059) to (4.3552291 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.308022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002269945 estimated relative force accuracy = 6.8358719e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.037847707 -11.291071 29821.355 29823.244 27988.161 -0.0089135859 0.21868744 0.0014232184 -260.37829 29431.389 29433.253 27622.167 -0.0087970254 0.21582772 0.0014046074 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563218 -2.5144906 -6.7954059) to (4.3563218 2.5144906 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7954059) to (4.3563218 2.5151214 6.7954059) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7379266e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7015928e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8341076e-09) triclinic box = (-4.3563218 -2.5151214 -6.7971108) to (4.3563218 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709638 estimated relative force accuracy = 6.8389399e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.035115555 -11.291203 27566.708 27568.601 25997.753 -0.0045349524 0.21907049 0.0015170597 -260.38132 27206.225 27208.093 25657.787 -0.00447565 0.21620576 0.0014972215 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574144 -2.5151214 -6.7971108) to (4.3574144 2.5151214 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7971108) to (4.3574144 2.5157522 6.7971108) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7386134e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7020197e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8363239e-09) triclinic box = (-4.3574144 -2.5157522 -6.7988156) to (4.3574144 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719838 estimated relative force accuracy = 6.8420117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.032394292 -11.291319 25325.614 25327.519 24017.429 -0.0070760617 0.22528932 -0.00058889463 -260.38401 24994.437 24996.318 23703.359 -0.0069835299 0.22234327 -0.00058119381 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358507 -2.5157522 -6.7988156) to (4.358507 2.5157522 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.7988156) to (4.358507 2.5163831 6.7988156) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7393003e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7024466e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8385402e-09) triclinic box = (-4.358507 -2.5163831 -6.8005204) to (4.358507 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273005 estimated relative force accuracy = 6.8450872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.029688848 -11.291429 23093.593 23095.467 22046.987 -0.0063670877 0.21746039 0.0031082846 -260.38655 22791.605 22793.454 21758.685 -0.006283827 0.21461672 0.0030676384 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595996 -2.5163831 -6.8005204) to (4.3595996 2.5163831 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8005204) to (4.3595996 2.5170139 6.8005204) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7399872e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7028735e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8407564e-09) triclinic box = (-4.3595996 -2.5170139 -6.8022252) to (4.3595996 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740275 estimated relative force accuracy = 6.8481664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.026994543 -11.291526 20873.215 20875.063 20086.283 -0.0088143988 0.2238016 0.0024397305 -260.38878 20600.261 20602.085 19823.62 -0.0086991352 0.22087501 0.0024078268 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606923 -2.5170139 -6.8022252) to (4.3606923 2.5170139 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.8022252) to (4.3606923 2.5176447 6.8022252) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.7406741e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7033003e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.8429727e-09) triclinic box = (-4.3606923 -2.5176447 -6.80393) to (4.3606923 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750513 estimated relative force accuracy = 6.8512493e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.024311112 -11.291619 18665.47 18667.349 18138.362 -0.0085704258 0.20896636 0.0062682482 -260.39092 18421.387 18423.241 17901.171 -0.0084583526 0.20623377 0.00618628 Loop time of 7.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617849 -2.5176447 -6.80393) to (4.3617849 2.5176447 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.80393) to (4.3617849 2.5182756 6.80393) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.741361e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7037272e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.845189e-09) triclinic box = (-4.3617849 -2.5182756 -6.8056349) to (4.3617849 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760762 estimated relative force accuracy = 6.8543359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.021637799 -11.291701 16467.675 16469.55 16197.644 -0.0075734705 0.20878654 0.00051704549 -260.3928 16252.332 16254.182 15985.831 -0.0074744342 0.2060563 0.00051028422 Loop time of 9.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628775 -2.5182756 -6.8056349) to (4.3628775 2.5182756 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8056349) to (4.3628775 2.5189064 6.8056349) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7420479e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.7041541e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8474053e-09) triclinic box = (-4.3628775 -2.5189064 -6.8073397) to (4.3628775 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022771024 estimated relative force accuracy = 6.8574263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.018979891 -11.291767 14283.456 14285.342 14267.385 -0.0084549445 0.20877493 0.0038180786 -260.39434 14096.675 14098.536 14080.814 -0.0083443815 0.20604484 0.0037681506 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639702 -2.5189064 -6.8073397) to (4.3639702 2.5189064 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8073397) to (4.3639702 2.5195372 6.8073397) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7427348e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.704581e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8496216e-09) triclinic box = (-4.3639702 -2.5195372 -6.8090445) to (4.3639702 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781299 estimated relative force accuracy = 6.8605204e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.016326781 -11.291825 12108.185 12110.045 12347.056 -0.0015427351 0.20660402 -0.0048392444 -260.39568 11949.849 11951.685 12185.597 -0.0015225612 0.20390232 -0.0047759629 Loop time of 7.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650628 -2.5195372 -6.8090445) to (4.3650628 2.5195372 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8090445) to (4.3650628 2.520168 6.8090445) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7434216e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7050079e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8518379e-09) triclinic box = (-4.3650628 -2.520168 -6.8107493) to (4.3650628 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791585 estimated relative force accuracy = 6.8636182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.013687623 -11.291885 9943.5992 9945.4559 10436.049 -0.0046799673 0.20715464 0.00088764811 -260.39705 9813.5694 9815.4018 10299.579 -0.0046187686 0.20444573 0.00087604057 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661554 -2.520168 -6.8107493) to (4.3661554 2.520168 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8107493) to (4.3661554 2.5207989 6.8107493) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7441085e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7054348e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8540541e-09) triclinic box = (-4.3661554 -2.5207989 -6.8124541) to (4.3661554 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801884 estimated relative force accuracy = 6.8667197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.011055054 -11.291922 7791.1959 7793.0613 8535.1433 -0.0041484473 0.20509579 0.00042411793 -260.39792 7689.3125 7691.1535 8423.5316 -0.0040941992 0.20241381 0.00041857186 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672481 -2.5207989 -6.8124541) to (4.3672481 2.5207989 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.8124541) to (4.3672481 2.5214297 6.8124541) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7447954e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7058617e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8562704e-09) triclinic box = (-4.3672481 -2.5214297 -6.814159) to (4.3672481 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789512 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812196 estimated relative force accuracy = 6.8698249e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0084393916 -11.291956 5647.7929 5649.6397 6641.8933 -0.006035452 0.20707008 -0.00099550219 -260.3987 5573.9382 5575.7608 6555.039 -0.005956528 0.20436228 -0.00098248427 Loop time of 8.12e-07 on 1 procs for 0 steps with 60 atoms 123.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.12e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683407 -2.5214297 -6.814159) to (4.3683407 2.5214297 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.814159) to (4.3683407 2.5220605 6.814159) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7454823e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7062886e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.8584867e-09) triclinic box = (-4.3683407 -2.5220605 -6.8158638) to (4.3683407 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822519 estimated relative force accuracy = 6.8729339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.00583045 -11.291981 3517.0765 3518.9182 4759.9463 -0.010497963 0.19723342 -0.0016792962 -260.39926 3471.0846 3472.9022 4697.7017 -0.010360684 0.19465425 -0.0016573365 Loop time of 9.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694333 -2.5220605 -6.8158638) to (4.3694333 2.5220605 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8158638) to (4.3694333 2.5226914 6.8158638) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7461692e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7067155e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.860703e-09) triclinic box = (-4.3694333 -2.5226914 -6.8175686) to (4.3694333 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832855 estimated relative force accuracy = 6.8760465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0034785933 -11.291996 1397.4372 1399.2888 2888.2827 -0.0075392913 0.19963595 0.0024188872 -260.39961 1379.1633 1380.9907 2850.5134 -0.007440702 0.19702536 0.002387256 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370526 -2.5226914 -6.8175686) to (4.370526 2.5226914 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8175686) to (4.370526 2.5233222 6.8175686) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7468561e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7071424e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8629193e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0019429257 -11.291999 -711.91402 -710.08905 1026.828 -0.0080472317 0.20079808 0.003495544 -260.3997 -702.60451 -700.80341 1013.4004 -0.0079420002 0.1981723 0.0034498337 Loop time of 7.32e-07 on 1 procs for 0 steps with 60 atoms 136.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.32e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716186 -2.5233222 -6.8192734) to (4.3716186 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8192734) to (4.3716186 2.523953 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7075693e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8651356e-09) triclinic box = (-4.3716186 -2.523953 -6.8209782) to (4.3716186 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853564 estimated relative force accuracy = 6.882283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0019512841 -11.291988 -2810.3855 -2808.5504 -825.20683 -0.0039939901 0.19268482 -0.0050914794 -260.39942 -2773.6349 -2771.8237 -814.41582 -0.0039417618 0.19016513 -0.0050248995 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727112 -2.523953 -6.8209782) to (4.3727112 2.523953 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.8209782) to (4.3727112 2.5245839 6.8209782) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7482298e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7079962e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8673518e-09) triclinic box = (-4.3727112 -2.5245839 -6.822683) to (4.3727112 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863937 estimated relative force accuracy = 6.8854068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0045176083 -11.291981 -4898.3183 -4896.5022 -2669.1127 -0.0081123855 0.19838027 0.0021765274 -260.39927 -4834.2643 -4832.4719 -2634.2094 -0.008006302 0.19578611 0.0021480655 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738039 -2.5245839 -6.822683) to (4.3738039 2.5245839 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.822683) to (4.3738039 2.5252147 6.822683) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7489167e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7084231e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8695681e-09) triclinic box = (-4.3738039 -2.5252147 -6.8243879) to (4.3738039 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874322 estimated relative force accuracy = 6.8885343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.0070753427 -11.291955 -6974.9442 -6973.1008 -4502.0115 -0.0012553817 0.18847584 0.0030049319 -260.39867 -6883.7348 -6881.9154 -4443.1399 -0.0012389654 0.18601119 0.0029656372 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748965 -2.5252147 -6.8243879) to (4.3748965 2.5252147 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8243879) to (4.3748965 2.5258455 6.8243879) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7496036e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7088499e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8717844e-09) triclinic box = (-4.3748965 -2.5258455 -6.8260927) to (4.3748965 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002288472 estimated relative force accuracy = 6.8916655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.009625315 -11.29191 -9035.8338 -9034.0056 -6325.4284 -0.0082998218 0.19055738 0.0025800425 -260.39763 -8917.6746 -8915.8703 -6242.7124 -0.0081912872 0.18806551 0.0025463039 Loop time of 5.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759891 -2.5258455 -6.8260927) to (4.3759891 2.5258455 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8260927) to (4.3759891 2.5264763 6.8260927) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7502905e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7092768e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.8740007e-09) triclinic box = (-4.3759891 -2.5264763 -6.8277975) to (4.3759891 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002289513 estimated relative force accuracy = 6.8948004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.012156191 -11.291871 -11091.938 -11090.129 -8139.8605 -0.0053753619 0.18801135 0.00029928501 -260.39673 -10946.892 -10945.107 -8033.4177 -0.0053050697 0.18555278 0.00029537134 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770817 -2.5264763 -6.8277975) to (4.3770817 2.5264763 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8277975) to (4.3770817 2.5271072 6.8277975) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7509774e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7097037e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.876217e-09) triclinic box = (-4.3770817 -2.5271072 -6.8295023) to (4.3770817 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905552 estimated relative force accuracy = 6.897939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.014681956 -11.291819 -13136.438 -13134.602 -9945.0789 -0.0023543944 0.18782158 -0.00094264614 -260.39554 -12964.656 -12962.845 -9815.0297 -0.0023236066 0.18536549 -0.00093031941 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781744 -2.5271072 -6.8295023) to (4.3781744 2.5271072 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8295023) to (4.3781744 2.527738 6.8295023) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7516643e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7101306e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8784333e-09) triclinic box = (-4.3781744 -2.527738 -6.8312071) to (4.3781744 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915986 estimated relative force accuracy = 6.9010813e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.017194579 -11.291759 -15170.957 -15169.158 -11741.264 -0.0044652053 0.18402055 0.0010631039 -260.39414 -14972.57 -14970.795 -11587.726 -0.004406815 0.18161416 0.001049202 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379267 -2.527738 -6.8312071) to (4.379267 2.527738 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.8312071) to (4.379267 2.5283688 6.8312071) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.7523512e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7105575e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8806495e-09) triclinic box = (-4.379267 -2.5283688 -6.832912) to (4.379267 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30581255 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002654391 estimated relative force accuracy = 7.9936197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.019692152 -11.291682 -17193.506 -17191.709 -13526.058 -0.011313854 0.18272414 -0.0029189306 -260.39237 -16968.671 -16966.897 -13349.181 -0.011165905 0.1803347 -0.0028807605 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803596 -2.5283688 -6.832912) to (4.3803596 2.5283688 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.832912) to (4.3803596 2.5289997 6.832912) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.753038e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7109844e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8828658e-09) triclinic box = (-4.3803596 -2.5289997 -6.8346168) to (4.3803596 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077568 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936892 estimated relative force accuracy = 6.907377e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.022182476 -11.291597 -19203.635 -19201.809 -15303.853 -0.012444492 0.17738097 -0.0079688932 -260.39041 -18952.514 -18950.712 -15103.729 -0.012281759 0.17506141 -0.0078646862 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814523 -2.5289997 -6.8346168) to (4.3814523 2.5289997 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8346168) to (4.3814523 2.5296305 6.8346168) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7537249e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7114113e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8850821e-09) triclinic box = (-4.3814523 -2.5296305 -6.8363216) to (4.3814523 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947364 estimated relative force accuracy = 6.9105304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.024668765 -11.291507 -21206.368 -21204.582 -17072.214 -0.010834921 0.1695842 0.0010341094 -260.38833 -20929.058 -20927.295 -16848.966 -0.010693235 0.16736659 0.0010205866 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825449 -2.5296305 -6.8363216) to (4.3825449 2.5296305 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8363216) to (4.3825449 2.5302613 6.8363216) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7544118e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7118382e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8872984e-09) triclinic box = (-4.3825449 -2.5302613 -6.8380264) to (4.3825449 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957847 estimated relative force accuracy = 6.9136875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.027137014 -11.291408 -23198.622 -23196.84 -18830.795 -0.004067697 0.17238482 -0.002774217 -260.38606 -22895.259 -22893.501 -18584.55 -0.0040145048 0.17013059 -0.0027379393 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836375 -2.5302613 -6.8380264) to (4.3836375 2.5302613 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8380264) to (4.3836375 2.5308922 6.8380264) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7550987e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.7122651e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.8895147e-09) triclinic box = (-4.3836375 -2.5308922 -6.8397312) to (4.3836375 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968343 estimated relative force accuracy = 6.9168483e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.029593177 -11.291295 -25180.823 -25179.03 -20579.314 -0.0066801866 0.1760019 -0.0036839365 -260.38346 -24851.54 -24849.771 -20310.203 -0.0065928316 0.17370037 -0.0036357626 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847302 -2.5308922 -6.8397312) to (4.3847302 2.5308922 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.8397312) to (4.3847302 2.531523 6.8397312) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7557856e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.712692e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.891731e-09) triclinic box = (-4.3847302 -2.531523 -6.841436) to (4.3847302 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978851 estimated relative force accuracy = 6.9200128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.032047035 -11.291187 -27153.38 -27151.578 -22320.893 -0.0062015028 0.16931496 0.008497924 -260.38095 -26798.303 -26796.524 -22029.009 -0.0061204074 0.16710087 0.0083867989 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858228 -2.531523 -6.841436) to (4.3858228 2.531523 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.841436) to (4.3858228 2.5321538 6.841436) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7564725e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7131189e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8939472e-09) triclinic box = (-4.3858228 -2.5321538 -6.8431409) to (4.3858228 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989372 estimated relative force accuracy = 6.9231809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.034487791 -11.291058 -29114.583 -29112.78 -24052.588 -0.0074971831 0.16992514 0.011517596 -260.37799 -28733.86 -28732.08 -23738.058 -0.0073991444 0.16770308 0.011366983 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869154 -2.5321538 -6.8431409) to (4.3869154 2.5321538 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8431409) to (4.3869154 2.5327847 6.8431409) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7571594e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7135458e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8961635e-09) triclinic box = (-4.3869154 -2.5327847 -6.8448457) to (4.3869154 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999904 estimated relative force accuracy = 6.9263528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.036913157 -11.29092 -31065.697 -31063.91 -25774.031 -0.0031506279 0.16295754 -0.0022540122 -260.3748 -30659.459 -30657.696 -25436.99 -0.003109428 0.16082659 -0.0022245371 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880081 -2.5327847 -6.8448457) to (4.3880081 2.5327847 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8448457) to (4.3880081 2.5334155 6.8448457) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7578462e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7139727e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.8983798e-09) triclinic box = (-4.3880081 -2.5334155 -6.8465505) to (4.3880081 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30571653 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026656706 estimated relative force accuracy = 8.0275878e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.039332579 -11.29078 -33007.291 -33005.493 -27487.546 -0.010082557 0.16034744 -0.0051033503 -260.37156 -32575.664 -32573.889 -27128.099 -0.0099507103 0.15825062 -0.0050366152 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891007 -2.5334155 -6.8465505) to (4.3891007 2.5334155 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8465505) to (4.3891007 2.5340463 6.8465505) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.7585331e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7143995e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9005961e-09) triclinic box = (-4.3891007 -2.5340463 -6.8482553) to (4.3891007 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766464 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021006 estimated relative force accuracy = 6.9327076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.041745175 -11.29063 -34939.337 -34937.541 -29192.829 -0.0027109065 0.16768844 -0.0015025877 -260.36812 -34482.445 -34480.672 -28811.082 -0.0026754567 0.16549562 -0.0014829387 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901933 -2.5340463 -6.8482553) to (4.3901933 2.5340463 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8482553) to (4.3901933 2.5346771 6.8482553) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.75922e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7148264e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9028124e-09) triclinic box = (-4.3901933 -2.5346771 -6.8499601) to (4.3901933 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031576 estimated relative force accuracy = 6.9358906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.044143927 -11.290466 -36860.092 -36858.325 -30888.57 -0.013442737 0.16234143 0.010529367 -260.36434 -36378.083 -36376.338 -30484.649 -0.01326695 0.16021854 0.010391677 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.391286 -2.5346771 -6.8499601) to (4.391286 2.5346771 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.8499601) to (4.391286 2.535308 6.8499601) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7599069e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7152533e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.9050287e-09) triclinic box = (-4.391286 -2.535308 -6.851665) to (4.391286 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042157 estimated relative force accuracy = 6.9390772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.046529119 -11.2903 -38772.394 -38770.607 -32575.563 -0.0024022964 0.1663334 -0.00059944016 -260.3605 -38265.377 -38263.614 -32149.581 -0.0023708822 0.1641583 -0.00059160144 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923786 -2.535308 -6.851665) to (4.3923786 2.535308 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.851665) to (4.3923786 2.5359388 6.851665) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7605938e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7156802e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.907245e-09) triclinic box = (-4.3923786 -2.5359388 -6.8533698) to (4.3923786 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052751 estimated relative force accuracy = 6.9422675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 349 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0.048912211 -11.290119 -40673.748 -40671.969 -34252.97 -0.0089736667 0.15410956 0.0048195506 -260.35634 -40141.868 -40140.113 -33805.053 -0.0088563204 0.15209431 0.0047565266 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 130.00250224758119089 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370526 -2.5359388 -6.8533698) to (4.370526 2.5359388 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8533698) to (4.370526 2.5233222 6.8533698) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.7612807e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7161071e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.9094612e-09) triclinic box = (-4.370526 -2.5233222 -6.8192734) to (4.370526 2.5233222 6.8192734) with tilt (2.747543e-08 -1.7075693e-06 -8.8651356e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431978 estimated relative force accuracy = 7.9599117e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 349 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 349 0 -11.291999 -711.91402 -710.08905 1026.828 -0.0080472326 0.20079808 0.0034955437 -260.3997 -702.60451 -700.80341 1013.4004 -0.0079420011 0.1981723 0.0034498334 351 0 -11.291999 -711.32239 -709.49879 1026.4705 -0.0083292623 0.19133718 0.0044267163 -260.3997 -702.02062 -700.22086 1013.0476 -0.0082203427 0.18883511 0.0043688293 Loop time of 0.0510172 on 1 procs for 2 steps with 60 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -260.399695401917 -260.399696138021 -260.399696138021 Force two-norm initial, final = 12.445099 12.437823 Force max component initial, final = 8.8918365 8.8887383 Final line search alpha, max atom move = 2.7466286e-09 2.4414063e-08 Iterations, force evaluations = 2 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016781 | 0.016781 | 0.016781 | 0.0 | 32.89 Bond | 7.564e-06 | 7.564e-06 | 7.564e-06 | 0.0 | 0.01 Kspace | 0.012148 | 0.012148 | 0.012148 | 0.0 | 23.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038907 | 0.00038907 | 0.00038907 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.908e-06 | 8.908e-06 | 8.908e-06 | 0.0 | 0.02 Other | | 0.02168 | | | 42.50 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 351 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 351 0.0019466315 -11.291999 -711.3224 -709.49879 1026.4705 -0.0083292625 0.19133718 0.0044267161 -260.3997 -702.02062 -700.22087 1013.0476 -0.008220343 0.18883511 0.0043688291 352 0.0019467095 -11.291999 -711.33483 -709.50769 1026.4766 -0.011928109 0.19325747 -0.0024238806 -260.3997 -702.03289 -700.22965 1013.0537 -0.011772128 0.19073029 -0.0023921842 Loop time of 0.00372574 on 1 procs for 1 steps with 60 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 = -260.399696138041 -260.399696138041 -260.399696140529 Force two-norm initial, final = 0.22512955 0.22508943 Force max component initial, final = 0.044890389 0.044892188 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021333 | 0.0021333 | 0.0021333 | 0.0 | 57.26 Bond | 8.71e-07 | 8.71e-07 | 8.71e-07 | 0.0 | 0.02 Kspace | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 40.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2329e-05 | 5.2329e-05 | 5.2329e-05 | 0.0 | 1.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.761e-05 | | | 1.01 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 9 =========================== Changing box ... triclinic box = (-4.3486727 -2.5233219 -6.8192747) to (4.3486727 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.8192747) to (4.3486727 2.5107052 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002263858 estimated relative force accuracy = 6.8175412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0544658 -11.290072 43596.948 43598.853 40150.112 -0.013029237 0.23801068 0.0025119551 -260.35526 43026.842 43028.722 39625.08 -0.012858857 0.23489828 0.002479107 Loop time of 7.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497654 -2.5107052 -6.7851784) to (4.3497654 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7851784) to (4.3497654 2.5113361 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648694 estimated relative force accuracy = 6.8205869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.05166702 -11.290267 41271.322 41273.229 38097.236 -0.015265064 0.24006699 4.0947694e-05 -260.35975 40731.628 40733.51 37599.049 -0.015065447 0.2369277 4.0412232e-05 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.350858 -2.5113361 -6.7868832) to (4.350858 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.7868832) to (4.350858 2.5119669 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265882 estimated relative force accuracy = 6.8236363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.048885798 -11.290443 38958.527 38960.468 36055.343 -0.0095839602 0.2444599 -0.0025281331 -260.36381 38449.077 38450.992 35583.857 -0.0094586333 0.24126316 -0.0024950734 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519506 -2.5119669 -6.788588) to (4.3519506 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.788588) to (4.3519506 2.5125977 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668958 estimated relative force accuracy = 6.8266894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.046107138 -11.290615 36656.884 36658.775 34022.319 -0.0097934769 0.23108356 -0.00040315974 -260.36778 36177.532 36179.398 33577.418 -0.0096654102 0.22806174 -0.00039788773 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530433 -2.5125977 -6.7902928) to (4.3530433 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7902928) to (4.3530433 2.5132286 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679109 estimated relative force accuracy = 6.8297462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.04334035 -11.290781 34366.769 34368.651 32000.668 -0.0070821034 0.22490719 -0.00097837005 -260.3716 33917.364 33919.221 31582.204 -0.0069894926 0.22196613 -0.00096557616 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541359 -2.5132286 -6.7919976) to (4.3541359 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7919976) to (4.3541359 2.5138594 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689272 estimated relative force accuracy = 6.8328068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.040589412 -11.290931 32088.546 32090.439 29989.758 -0.0081700743 0.225396 0.0015043789 -260.37506 31668.933 31670.801 29597.59 -0.0080632364 0.22244855 0.0014847065 Loop time of 7.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552285 -2.5138594 -6.7937025) to (4.3552285 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7937025) to (4.3552285 2.5144902 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802201 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699447 estimated relative force accuracy = 6.8358711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.037848532 -11.291071 29821.964 29823.871 27987.816 -0.0027277747 0.22198509 0.0032943942 -260.37829 29431.991 29433.873 27621.827 -0.0026921043 0.21908225 0.0032513143 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563212 -2.5144902 -6.7954073) to (4.3563212 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7954073) to (4.3563212 2.5151211 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709635 estimated relative force accuracy = 6.8389391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.035116846 -11.291202 27567.313 27569.211 25997.425 -0.012396094 0.22834966 0.003965614 -260.38132 27206.823 27208.696 25657.464 -0.012233993 0.22536359 0.0039137567 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574138 -2.5151211 -6.7971121) to (4.3574138 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7971121) to (4.3574138 2.5157519 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719835 estimated relative force accuracy = 6.8420109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.032395522 -11.291319 25326.201 25328.095 24017.081 -0.0021576668 0.21839187 0.0041044418 -260.38401 24995.017 24996.886 23703.016 -0.0021294515 0.21553602 0.0040507691 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3585064 -2.5157519 -6.7988169) to (4.3585064 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.7988169) to (4.3585064 2.5163827 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730048 estimated relative force accuracy = 6.8450863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.029690539 -11.291429 23094.2 23096.086 22046.643 -0.0079559007 0.22020616 -0.0019365009 -260.38655 22792.204 22794.065 21758.345 -0.0078518635 0.21732658 -0.0019111778 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595991 -2.5163827 -6.8005217) to (4.3595991 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8005217) to (4.3595991 2.5170135 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740273 estimated relative force accuracy = 6.8481655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.026996058 -11.291526 20873.807 20875.687 20085.949 -0.0068921549 0.21366551 0.0030056732 -260.38878 20600.846 20602.701 19823.291 -0.006802028 0.21087146 0.0029663688 Loop time of 6.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606917 -2.5170135 -6.8022266) to (4.3606917 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8022266) to (4.3606917 2.5176444 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002275051 estimated relative force accuracy = 6.8512485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.02431239 -11.291619 18666.061 18667.926 18138.009 -0.010492122 0.21275087 0.0040759376 -260.39092 18421.97 18423.81 17900.823 -0.010354919 0.20996879 0.0040226377 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617843 -2.5176444 -6.8039314) to (4.3617843 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8039314) to (4.3617843 2.5182752 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760759 estimated relative force accuracy = 6.8543351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.021639163 -11.291701 16468.271 16470.138 16197.296 -0.0078611715 0.215751 -0.0038285614 -260.3928 16252.92 16254.763 15985.489 -0.0077583731 0.21292968 -0.0037784963 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628769 -2.5182752 -6.8056362) to (4.3628769 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.8056362) to (4.3628769 2.518906 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059928 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026334742 estimated relative force accuracy = 7.9306294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.018981649 -11.291767 14284.969 14286.835 14268.033 -0.005527693 0.20437218 0.0038464877 -260.39433 14098.168 14100.01 14081.454 -0.0054554088 0.20169966 0.0037961882 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639696 -2.518906 -6.807341) to (4.3639696 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.807341) to (4.3639696 2.5195369 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781296 estimated relative force accuracy = 6.8605196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.016328128 -11.291825 12108.78 12110.648 12346.72 -0.0041102775 0.20532858 0.0015028791 -260.39567 11950.436 11952.28 12185.265 -0.0040565285 0.20264356 0.0014832264 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650622 -2.5195369 -6.8090458) to (4.3650622 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8090458) to (4.3650622 2.5201677 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791582 estimated relative force accuracy = 6.8636174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.013688541 -11.291885 9944.1954 9946.0427 10435.695 -0.004924213 0.20284288 -0.0075519516 -260.39705 9814.1578 9815.9809 10299.231 -0.0048598204 0.20019036 -0.0074531968 Loop time of 5.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661548 -2.5201677 -6.8107506) to (4.3661548 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8107506) to (4.3661548 2.5207985 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801881 estimated relative force accuracy = 6.8667189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.011056506 -11.291922 7791.7875 7793.6137 8534.7913 -0.010802179 0.20301472 -0.0051145497 -260.39792 7689.8964 7691.6987 8423.1841 -0.010660922 0.20035995 -0.0050476681 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672475 -2.5207985 -6.8124555) to (4.3672475 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8124555) to (4.3672475 2.5214294 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789513 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812193 estimated relative force accuracy = 6.8698241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0084406453 -11.291956 5648.3722 5650.2319 6641.5482 -0.0071956717 0.19579102 -0.0038150066 -260.3987 5574.51 5576.3454 6554.6984 -0.0071015759 0.19323071 -0.0037651188 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683401 -2.5214294 -6.8141603) to (4.3683401 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8141603) to (4.3683401 2.5220602 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593269 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026404125 estimated relative force accuracy = 7.9515237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0058323932 -11.29198 3518.5158 3520.3909 4760.0556 -0.0069594742 0.1993805 0.0040096433 -260.39925 3472.5051 3474.3556 4697.8096 -0.006868467 0.19677325 0.0039572102 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694327 -2.5220602 -6.8158651) to (4.3694327 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8158651) to (4.3694327 2.522691 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787207 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832852 estimated relative force accuracy = 6.8760457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0034821746 -11.291996 1398.0365 1399.9003 2887.9464 -0.0015927519 0.18723668 0.0057441462 -260.39961 1379.7547 1381.5941 2850.1815 -0.0015719239 0.18478824 0.0056690316 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705254 -2.522691 -6.8175699) to (4.3705254 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8175699) to (4.3705254 2.5233219 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0019467095 -11.291999 -711.33483 -709.50769 1026.4766 -0.011928107 0.19325747 -0.0024238781 -260.3997 -702.03289 -700.22965 1013.0537 -0.011772126 0.19073029 -0.0023921817 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371618 -2.5233219 -6.8192747) to (4.371618 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8192747) to (4.371618 2.5239527 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853561 estimated relative force accuracy = 6.8822821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0019504823 -11.291988 -2809.8156 -2807.9656 -825.55594 -0.003196089 0.18138891 0.00033358609 -260.39942 -2773.0724 -2771.2466 -814.76036 -0.0031542946 0.17901693 0.00032922388 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727106 -2.5239527 -6.8209796) to (4.3727106 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8209796) to (4.3727106 2.5245835 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863934 estimated relative force accuracy = 6.8854059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.004516176 -11.291981 -4897.753 -4895.9057 -2669.4552 -0.0079245071 0.18981712 6.7038404e-05 -260.39927 -4833.7064 -4831.8832 -2634.5475 -0.0078208804 0.18733493 6.6161761e-05 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738033 -2.5245835 -6.8226844) to (4.3738033 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8226844) to (4.3738033 2.5252143 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002287432 estimated relative force accuracy = 6.8885334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0070744872 -11.291955 -6974.3645 -6972.5451 -4502.3596 -0.0092743695 0.19102217 -0.0023097357 -260.39867 -6883.1626 -6881.367 -4443.4835 -0.0091530911 0.18852422 -0.0022795319 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748959 -2.5252143 -6.8243892) to (4.3748959 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.8243892) to (4.3748959 2.5258452 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884717 estimated relative force accuracy = 6.8916646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.0096244337 -11.29191 -9035.2722 -9033.4308 -6325.7902 -0.003495262 0.18544768 -0.0019973274 -260.39763 -8917.1203 -8915.3031 -6243.0695 -0.0034495554 0.18302263 -0.0019712089 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759885 -2.5258452 -6.826094) to (4.3759885 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.826094) to (4.3759885 2.526476 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895127 estimated relative force accuracy = 6.8947995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.012155326 -11.291871 -11091.384 -11089.549 -8140.2176 -0.013807735 0.18561284 0.00046520258 -260.39673 -10946.345 -10944.534 -8033.7701 -0.013627175 0.18318563 0.00045911925 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770812 -2.526476 -6.8277988) to (4.3770812 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8277988) to (4.3770812 2.5271068 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905549 estimated relative force accuracy = 6.8979381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.014680985 -11.291819 -13135.87 -13134.057 -9945.4342 -0.0093892171 0.17746007 -0.003323146 -260.39554 -12964.096 -12962.307 -9815.3804 -0.0092664368 0.17513947 -0.0032796901 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781738 -2.5271068 -6.8295037) to (4.3781738 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8295037) to (4.3781738 2.5277377 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915984 estimated relative force accuracy = 6.9010804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.017193687 -11.291759 -15170.384 -15168.574 -11741.591 -0.0068415456 0.17683271 0.0040787852 -260.39414 -14972.005 -14970.218 -11588.05 -0.0067520805 0.17452031 0.004025448 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792664 -2.5277377 -6.8312085) to (4.3792664 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8312085) to (4.3792664 2.5283685 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002292643 estimated relative force accuracy = 6.9042264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.019691326 -11.291682 -17194.139 -17192.331 -13526.824 -0.0032166198 0.17820289 0.010477963 -260.39238 -16969.296 -16967.511 -13349.937 -0.0031745569 0.17587258 0.010340946 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803591 -2.5283685 -6.8329133) to (4.3803591 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8329133) to (4.3803591 2.5289993 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775681 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936889 estimated relative force accuracy = 6.9073761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.022181461 -11.291597 -19203.052 -19201.256 -15304.196 -0.007146964 0.18117437 -0.0043778657 -260.39041 -18951.939 -18950.166 -15104.067 -0.0070535051 0.1788052 -0.0043206175 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814517 -2.5289993 -6.8346181) to (4.3814517 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8346181) to (4.3814517 2.5296302 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947361 estimated relative force accuracy = 6.9105295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.024666532 -11.291507 -21205.814 -21204.009 -17072.568 -0.010830779 0.17404518 0.011980027 -260.38833 -20928.511 -20926.73 -16849.314 -0.010689148 0.17176923 0.011823367 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825443 -2.5296302 -6.8363229) to (4.3825443 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8363229) to (4.3825443 2.530261 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957844 estimated relative force accuracy = 6.9136866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.027135766 -11.291408 -23198.065 -23196.269 -18831.154 -0.0089718495 0.17606336 -0.0016697381 -260.38607 -22894.71 -22892.938 -18584.904 -0.008854527 0.17376103 -0.0016479034 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836369 -2.530261 -6.8380277) to (4.3836369 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8380277) to (4.3836369 2.5308918 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002296834 estimated relative force accuracy = 6.9168474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.029592305 -11.291295 -25180.266 -25178.48 -20579.662 -0.0092788555 0.17302447 0.0020503194 -260.38346 -24850.991 -24849.227 -20310.547 -0.0091575184 0.17076188 0.002023508 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847296 -2.5308918 -6.8397326) to (4.3847296 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8397326) to (4.3847296 2.5315227 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978848 estimated relative force accuracy = 6.9200119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.03204627 -11.291187 -27152.826 -27151.026 -22321.247 -0.015605525 0.16923504 -0.0013741381 -260.38095 -26797.756 -26795.979 -22029.358 -0.015401456 0.167022 -0.0013561689 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858222 -2.5315227 -6.8414374) to (4.3858222 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8414374) to (4.3858222 2.5321535 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989369 estimated relative force accuracy = 6.9231801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.034486379 -11.291058 -29114.018 -29112.234 -24052.941 -0.0026971107 0.16867575 -0.0018124379 -260.37799 -28733.302 -28731.541 -23738.408 -0.0026618413 0.16647002 -0.0017887371 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869148 -2.5321535 -6.8431422) to (4.3869148 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.8431422) to (4.3869148 2.5327843 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999901 estimated relative force accuracy = 6.926352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.03691195 -11.29092 -31065.136 -31063.35 -25774.368 -0.010902356 0.16060803 -0.0024113242 -260.3748 -30658.905 -30657.143 -25437.323 -0.010759789 0.1585078 -0.0023797919 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880075 -2.5327843 -6.844847) to (4.3880075 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.844847) to (4.3880075 2.5334151 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767616 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010446 estimated relative force accuracy = 6.9295275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.039331776 -11.29078 -33007.755 -33005.977 -27488.289 -0.0064465395 0.1568354 -0.0078829534 -260.37158 -32576.121 -32574.366 -27128.832 -0.0063622398 0.1547845 -0.0077798701 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891001 -2.5334151 -6.8465518) to (4.3891001 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8465518) to (4.3891001 2.534046 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766465 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021003 estimated relative force accuracy = 6.9327068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.041743536 -11.29063 -34938.791 -34937.024 -29193.178 -0.0050020191 0.15922942 0.0016873528 -260.36812 -34481.906 -34480.162 -28811.427 -0.004936609 0.15714722 0.0016652877 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901927 -2.534046 -6.8482567) to (4.3901927 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8482567) to (4.3901927 2.5346768 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031573 estimated relative force accuracy = 6.9358897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.04414302 -11.290466 -36859.55 -36857.763 -30888.918 -0.0069718868 0.1567458 0.005990741 -260.36434 -36377.548 -36375.784 -30484.992 -0.0068807173 0.15469608 0.0059124017 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912854 -2.5346768 -6.8499615) to (4.3912854 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8499615) to (4.3912854 2.5353076 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042154 estimated relative force accuracy = 6.9390764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.046527196 -11.2903 -38771.851 -38770.086 -32575.905 -0.0087501413 0.15612809 -0.0037365299 -260.3605 -38264.842 -38263.1 -32149.918 -0.008635718 0.15408644 -0.0036876683 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.392378 -2.5353076 -6.8516663) to (4.392378 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8516663) to (4.392378 2.5359385 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052748 estimated relative force accuracy = 6.9422667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 352 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0.048911244 -11.290119 -40673.218 -40671.456 -34253.331 -0.011300314 0.16033864 -0.00096023706 -260.35634 -40141.345 -40139.606 -33805.409 -0.011152543 0.15824193 -0.0009476803 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.73629688197826226 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705254 -2.5359385 -6.8533711) to (4.3705254 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8533711) to (4.3705254 2.5233219 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 352 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 352 0 -11.291999 -711.33483 -709.50769 1026.4766 -0.011928102 0.19325747 -0.0024238779 -260.3997 -702.03289 -700.22965 1013.0537 -0.011772121 0.1907303 -0.0023921815 353 0 -11.291999 -711.33483 -709.50769 1026.4766 -0.011928102 0.19325747 -0.0024238777 -260.3997 -702.03289 -700.22965 1013.0537 -0.011772121 0.1907303 -0.0023921813 Loop time of 0.0290726 on 1 procs for 1 steps with 60 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 = -260.399696140529 -260.399696140529 -260.399696140529 Force two-norm initial, final = 12.437953 12.437953 Force max component initial, final = 8.8887933 8.8887933 Final line search alpha, max atom move = 2.7466116e-09 2.4414062e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098107 | 0.0098107 | 0.0098107 | 0.0 | 33.75 Bond | 3.355e-06 | 3.355e-06 | 3.355e-06 | 0.0 | 0.01 Kspace | 0.0070617 | 0.0070617 | 0.0070617 | 0.0 | 24.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022411 | 0.00022411 | 0.00022411 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.397e-06 | 5.397e-06 | 5.397e-06 | 0.0 | 0.02 Other | | 0.01197 | | | 41.16 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 353 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 353 0.0019467095 -11.291999 -711.33483 -709.5077 1026.4766 -0.011928102 0.19325747 -0.0024238783 -260.3997 -702.03289 -700.22965 1013.0537 -0.011772121 0.1907303 -0.0023921819 354 0.0019464709 -11.291999 -711.33095 -709.51382 1026.4837 -0.015309795 0.19351644 -0.00084723219 -260.3997 -702.02907 -700.2357 1013.0607 -0.015109593 0.19098587 -0.00083615316 Loop time of 0.00367583 on 1 procs for 1 steps with 60 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -260.399696140529 -260.399696140529 -260.39969522176 Force two-norm initial, final = 0.22508943 0.22506119 Force max component initial, final = 0.044892188 0.044886687 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020892 | 0.0020892 | 0.0020892 | 0.0 | 56.84 Bond | 1.011e-06 | 1.011e-06 | 1.011e-06 | 0.0 | 0.03 Kspace | 0.0015085 | 0.0015085 | 0.0015085 | 0.0 | 41.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6218e-05 | 4.6218e-05 | 4.6218e-05 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.096e-05 | | | 0.84 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 10 =========================== Changing box ... triclinic box = (-4.3486727 -2.5233219 -6.8192747) to (4.3486727 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.8192747) to (4.3486727 2.5107052 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002263858 estimated relative force accuracy = 6.8175412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.054465242 -11.290072 43596.935 43598.838 40150.113 -0.011890076 0.23915406 0.0036282746 -260.35526 43026.83 43028.708 39625.08 -0.011734593 0.23602671 0.0035808286 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497654 -2.5107052 -6.7851784) to (4.3497654 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7851784) to (4.3497654 2.5113361 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648694 estimated relative force accuracy = 6.8205869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.051666706 -11.290267 41271.303 41273.215 38097.242 -0.013789959 0.24506055 0.0027517224 -260.35975 40731.609 40733.496 37599.055 -0.013609631 0.24185595 0.0027157389 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.350858 -2.5113361 -6.7868832) to (4.350858 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.7868832) to (4.350858 2.5119669 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265882 estimated relative force accuracy = 6.8236363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.048885558 -11.290443 38958.523 38960.461 36055.347 -0.0088101267 0.23809191 -7.5313535e-05 -260.36381 38449.072 38450.986 35583.861 -0.008694919 0.23497845 -7.432868e-05 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519506 -2.5119669 -6.788588) to (4.3519506 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.788588) to (4.3519506 2.5125977 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668958 estimated relative force accuracy = 6.8266894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.046106847 -11.290615 36656.876 36658.759 34022.335 -0.0070912116 0.23490472 0.00027472234 -260.36778 36177.524 36179.382 33577.434 -0.0069984817 0.23183294 0.00027112986 Loop time of 6.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530433 -2.5125977 -6.7902928) to (4.3530433 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7902928) to (4.3530433 2.5132286 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679109 estimated relative force accuracy = 6.8297462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.04334014 -11.290781 34366.751 34368.639 32000.668 -0.006321337 0.22389502 0.0017221518 -260.3716 33917.346 33919.21 31582.204 -0.0062386745 0.22096721 0.0016996317 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541359 -2.5132286 -6.7919976) to (4.3541359 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7919976) to (4.3541359 2.5138594 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689272 estimated relative force accuracy = 6.8328068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.040589201 -11.290931 32088.538 32090.436 29989.765 -0.0065467615 0.22260047 -0.00051432294 -260.37506 31668.925 31670.798 29597.597 -0.0064611513 0.21968958 -0.00050759728 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552285 -2.5138594 -6.7937025) to (4.3552285 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7937025) to (4.3552285 2.5144902 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802201 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699447 estimated relative force accuracy = 6.8358711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.037848048 -11.291071 29821.948 29823.858 27987.814 0.00050768174 0.22522797 0.0075669488 -260.37829 29431.974 29433.86 27621.825 0.00050104292 0.22228272 0.0074679978 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563212 -2.5144902 -6.7954073) to (4.3563212 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7954073) to (4.3563212 2.5151211 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709635 estimated relative force accuracy = 6.8389391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.035116596 -11.291202 27567.302 27569.2 25997.424 -0.013945198 0.22498937 0.0084479259 -260.38132 27206.812 27208.685 25657.462 -0.01376284 0.22204725 0.0083374547 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574138 -2.5151211 -6.7971121) to (4.3574138 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7971121) to (4.3574138 2.5157519 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719835 estimated relative force accuracy = 6.8420109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.032395256 -11.291319 25326.183 25328.072 24017.076 -0.0008712418 0.22448435 0.0070854193 -260.38402 24994.999 24996.864 23703.011 -0.0008598488 0.22154882 0.0069927651 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3585064 -2.5157519 -6.7988169) to (4.3585064 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.7988169) to (4.3585064 2.5163827 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730048 estimated relative force accuracy = 6.8450863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.02968987 -11.291429 23094.194 23096.076 22046.647 -0.0069572585 0.21990654 -0.0043902964 -260.38655 22792.197 22794.055 21758.349 -0.0068662803 0.21703088 -0.0043328856 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595991 -2.5163827 -6.8005217) to (4.3595991 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8005217) to (4.3595991 2.5170135 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740273 estimated relative force accuracy = 6.8481655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.026995695 -11.291526 20873.794 20875.674 20085.948 -0.0028884569 0.21234463 -0.0010354773 -260.38878 20600.833 20602.688 19823.29 -0.0028506854 0.20956785 -0.0010219367 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606917 -2.5170135 -6.8022266) to (4.3606917 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8022266) to (4.3606917 2.5176444 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002275051 estimated relative force accuracy = 6.8512485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.024311973 -11.291619 18666.044 18667.912 18138.019 -0.011588442 0.21068502 0.0032842276 -260.39092 18421.953 18423.797 17900.833 -0.011436903 0.20792995 0.0032412807 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617843 -2.5176444 -6.8039314) to (4.3617843 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8039314) to (4.3617843 2.5182752 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760759 estimated relative force accuracy = 6.8543351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.021638883 -11.291701 16468.252 16470.126 16197.307 -0.0073722418 0.21449739 -0.0028377229 -260.3928 16252.901 16254.75 15985.499 -0.007275837 0.21169246 -0.0028006147 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628769 -2.5182752 -6.8056362) to (4.3628769 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.8056362) to (4.3628769 2.518906 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059928 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026334742 estimated relative force accuracy = 7.9306294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.018981487 -11.291766 14284.969 14286.83 14268.048 -0.0068926567 0.20740485 0.0016802244 -260.39432 14098.169 14100.005 14081.468 -0.0068025233 0.20469267 0.0016582525 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639696 -2.518906 -6.807341) to (4.3639696 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.807341) to (4.3639696 2.5195369 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781296 estimated relative force accuracy = 6.8605196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.016327702 -11.291825 12108.767 12110.631 12346.719 -0.0041972097 0.20261967 0.0038260534 -260.39568 11950.424 11952.264 12185.264 -0.0041423239 0.19997006 0.0037760211 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650622 -2.5195369 -6.8090458) to (4.3650622 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8090458) to (4.3650622 2.5201677 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791582 estimated relative force accuracy = 6.8636174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.013688259 -11.291885 9944.1838 9946.0327 10435.7 -0.0032116529 0.20197531 -0.0070203633 -260.39705 9814.1464 9815.9711 10299.235 -0.003169655 0.19933413 -0.0069285598 Loop time of 7.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661548 -2.5201677 -6.8107506) to (4.3661548 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8107506) to (4.3661548 2.5207985 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801881 estimated relative force accuracy = 6.8667189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.011056195 -11.291923 7791.7754 7793.5992 8534.7983 -0.01173658 0.20514303 -0.0043450913 -260.39792 7689.8844 7691.6844 8423.191 -0.011583104 0.20246043 -0.0042882717 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672475 -2.5207985 -6.8124555) to (4.3672475 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8124555) to (4.3672475 2.5214294 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789513 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812193 estimated relative force accuracy = 6.8698241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0084402953 -11.291956 5648.3697 5650.2294 6641.5595 -0.0050216527 0.19305011 -0.0018591066 -260.3987 5574.5075 5576.3428 6554.7096 -0.0049559859 0.19052565 -0.0018347955 Loop time of 6.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683401 -2.5214294 -6.8141603) to (4.3683401 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8141603) to (4.3683401 2.5220602 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593269 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026404125 estimated relative force accuracy = 7.9515237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0058322648 -11.29198 3518.5057 3520.3763 4760.0609 -0.0071275494 0.20061679 0.001783775 -260.39925 3472.4952 3474.3413 4697.8149 -0.0070343443 0.19799338 0.001760449 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694327 -2.5220602 -6.8158651) to (4.3694327 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8158651) to (4.3694327 2.522691 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787207 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832852 estimated relative force accuracy = 6.8760457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0034821725 -11.291996 1398.0281 1399.8869 2887.9483 0.0013903122 0.18976903 0.0023642308 -260.39961 1379.7465 1381.581 2850.1834 0.0013721315 0.18728747 0.0023333144 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705254 -2.522691 -6.8175699) to (4.3705254 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8175699) to (4.3705254 2.5233219 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0019464709 -11.291999 -711.33095 -709.51382 1026.4837 -0.015309795 0.19351644 -0.0008472281 -260.3997 -702.02907 -700.2357 1013.0607 -0.015109592 0.19098588 -0.00083614912 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371618 -2.5233219 -6.8192747) to (4.371618 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8192747) to (4.371618 2.5239527 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853561 estimated relative force accuracy = 6.8822821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.001950774 -11.291988 -2809.8221 -2807.9684 -825.53915 -0.0039064769 0.18314617 -0.0023987168 -260.39942 -2773.0788 -2771.2494 -814.74379 -0.003855393 0.18075122 -0.0023673494 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727106 -2.5239527 -6.8209796) to (4.3727106 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8209796) to (4.3727106 2.5245835 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863934 estimated relative force accuracy = 6.8854059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0045164629 -11.291981 -4897.766 -4895.9199 -2669.4464 -0.005925162 0.18553608 -0.0029301638 -260.39927 -4833.7192 -4831.8973 -2634.5387 -0.0058476802 0.18310987 -0.0028918469 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738033 -2.5245835 -6.8226844) to (4.3738033 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8226844) to (4.3738033 2.5252143 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002287432 estimated relative force accuracy = 6.8885334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0070748505 -11.291955 -6974.3782 -6972.5625 -4502.3518 -0.0091657994 0.19195372 -0.0013573758 -260.39867 -6883.1761 -6881.3841 -4443.4757 -0.0090459406 0.18944359 -0.0013396257 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748959 -2.5252143 -6.8243892) to (4.3748959 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.8243892) to (4.3748959 2.5258452 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884717 estimated relative force accuracy = 6.8916646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.0096246279 -11.29191 -9035.2825 -9033.4334 -6325.782 -0.0041958695 0.18412728 -0.00092579835 -260.39763 -8917.1305 -8915.3056 -6243.0614 -0.0041410012 0.1817195 -0.00091369193 Loop time of 5.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759885 -2.5258452 -6.826094) to (4.3759885 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.826094) to (4.3759885 2.526476 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895127 estimated relative force accuracy = 6.8947995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.012155681 -11.291871 -11091.385 -11089.554 -8140.2023 -0.016923443 0.18264393 0.0010580692 -260.39673 -10946.346 -10944.539 -8033.7551 -0.01670214 0.18025555 0.0010442332 Loop time of 6.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770812 -2.526476 -6.8277988) to (4.3770812 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8277988) to (4.3770812 2.5271068 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905549 estimated relative force accuracy = 6.8979381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.014681168 -11.291819 -13135.888 -13134.073 -9945.4279 -0.010195942 0.17723009 -0.0036067349 -260.39554 -12964.113 -12962.322 -9815.3741 -0.010062612 0.1749125 -0.0035595706 Loop time of 6.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781738 -2.5271068 -6.8295037) to (4.3781738 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8295037) to (4.3781738 2.5277377 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915984 estimated relative force accuracy = 6.9010804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.017193852 -11.291759 -15170.402 -15168.582 -11741.581 -0.0051240307 0.1754513 0.0038195285 -260.39414 -14972.022 -14970.226 -11588.039 -0.0050570251 0.17315697 0.0037695815 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792664 -2.5277377 -6.8312085) to (4.3792664 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8312085) to (4.3792664 2.5283685 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002292643 estimated relative force accuracy = 6.9042264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.019691581 -11.291682 -17194.158 -17192.348 -13526.819 -0.0050311937 0.17827516 0.0099864642 -260.39238 -16969.314 -16967.528 -13349.933 -0.0049654021 0.1759439 0.0098558739 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803591 -2.5283685 -6.8329133) to (4.3803591 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8329133) to (4.3803591 2.5289993 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775681 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936889 estimated relative force accuracy = 6.9073761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.022181712 -11.291597 -19203.063 -19201.269 -15304.183 -0.0031884247 0.18225818 0.001596548 -260.39041 -18951.95 -18950.18 -15104.054 -0.0031467305 0.17987484 0.0015756703 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814517 -2.5289993 -6.8346181) to (4.3814517 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8346181) to (4.3814517 2.5296302 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947361 estimated relative force accuracy = 6.9105295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.024666815 -11.291507 -21205.809 -21204.017 -17072.553 -0.0097570187 0.17584548 0.0080458918 -260.38833 -20928.506 -20926.738 -16849.3 -0.0096294288 0.17354599 0.0079406779 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825443 -2.5296302 -6.8363229) to (4.3825443 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8363229) to (4.3825443 2.530261 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957844 estimated relative force accuracy = 6.9136866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.027136166 -11.291408 -23198.072 -23196.279 -18831.154 -0.0099529212 0.17476347 -0.0011866219 -260.38607 -22894.717 -22892.947 -18584.904 -0.0098227695 0.17247813 -0.0011711047 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836369 -2.530261 -6.8380277) to (4.3836369 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8380277) to (4.3836369 2.5308918 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002296834 estimated relative force accuracy = 6.9168474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.029592688 -11.291295 -25180.278 -25178.493 -20579.648 -0.0074535922 0.17061714 -0.002711829 -260.38346 -24851.002 -24849.241 -20310.534 -0.0073561236 0.16838602 -0.0026763672 Loop time of 5.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847296 -2.5308918 -6.8397326) to (4.3847296 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8397326) to (4.3847296 2.5315227 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978848 estimated relative force accuracy = 6.9200119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.032046521 -11.291187 -27152.836 -27151.042 -22321.241 -0.016631686 0.17661022 -0.001929613 -260.38095 -26797.766 -26795.995 -22029.352 -0.016414198 0.17430074 -0.0019043799 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858222 -2.5315227 -6.8414374) to (4.3858222 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8414374) to (4.3858222 2.5321535 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989369 estimated relative force accuracy = 6.9231801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.034486749 -11.291058 -29114.028 -29112.246 -24052.939 -0.0068178358 0.16595972 0.00050528518 -260.37799 -28733.312 -28731.553 -23738.405 -0.0067286808 0.16378951 0.0004986777 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869148 -2.5321535 -6.8431422) to (4.3869148 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.8431422) to (4.3869148 2.5327843 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999901 estimated relative force accuracy = 6.926352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.036912298 -11.29092 -31065.149 -31063.36 -25774.371 -0.0099971545 0.16020325 -0.0068280067 -260.3748 -30658.918 -30657.153 -25437.326 -0.0098664244 0.15810832 -0.0067387187 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880075 -2.5327843 -6.844847) to (4.3880075 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.844847) to (4.3880075 2.5334151 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767616 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010446 estimated relative force accuracy = 6.9295275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.039331978 -11.29078 -33007.758 -33005.984 -27488.274 -0.0004888475 0.16130424 -0.0054857458 -260.37158 -32576.124 -32574.373 -27128.817 -0.00048245497 0.1591949 -0.0054140102 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891001 -2.5334151 -6.8465518) to (4.3891001 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8465518) to (4.3891001 2.534046 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766465 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021003 estimated relative force accuracy = 6.9327068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.041743695 -11.29063 -34938.807 -34937.034 -29193.18 -0.0053969967 0.15755655 0.0046109632 -260.36812 -34481.922 -34480.171 -28811.428 -0.0053264217 0.15549623 0.0045506668 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901927 -2.534046 -6.8482567) to (4.3901927 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8482567) to (4.3901927 2.5346768 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031573 estimated relative force accuracy = 6.9358897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.04414317 -11.290466 -36859.565 -36857.775 -30888.921 -0.0079485267 0.15322264 0.0033915455 -260.36434 -36377.562 -36375.796 -30484.995 -0.0078445859 0.15121899 0.0033471952 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912854 -2.5346768 -6.8499615) to (4.3912854 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8499615) to (4.3912854 2.5353076 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042154 estimated relative force accuracy = 6.9390764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.046527424 -11.2903 -38771.862 -38770.094 -32575.904 -0.0064287215 0.15272424 -0.00057393143 -260.3605 -38264.853 -38263.108 -32149.918 -0.0063446548 0.15072711 -0.00056642629 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.392378 -2.5353076 -6.8516663) to (4.392378 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8516663) to (4.392378 2.5359385 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052748 estimated relative force accuracy = 6.9422667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 354 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0.048911614 -11.290119 -40673.233 -40671.47 -34253.331 -0.0094279349 0.16105046 -0.0022711774 -260.35634 -40141.36 -40139.62 -33805.41 -0.0093046483 0.15894444 -0.0022414778 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.73469696149248875 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705254 -2.5359385 -6.8533711) to (4.3705254 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8533711) to (4.3705254 2.5233219 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 354 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 354 0 -11.291999 -711.33095 -709.51382 1026.4837 -0.015309795 0.19351644 -0.00084722557 -260.3997 -702.02907 -700.2357 1013.0607 -0.015109593 0.19098588 -0.00083614662 355 0 -11.291999 -711.33095 -709.51382 1026.4837 -0.015309795 0.19351644 -0.00084722528 -260.3997 -702.02907 -700.2357 1013.0607 -0.015109593 0.19098588 -0.00083614635 Loop time of 0.029094 on 1 procs for 1 steps with 60 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 = -260.39969522176 -260.39969522176 -260.39969522176 Force two-norm initial, final = 12.438006 12.438006 Force max component initial, final = 8.8888549 8.8888549 Final line search alpha, max atom move = 2.7465925e-09 2.4414063e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098056 | 0.0098056 | 0.0098056 | 0.0 | 33.70 Bond | 3.289e-06 | 3.289e-06 | 3.289e-06 | 0.0 | 0.01 Kspace | 0.0070688 | 0.0070688 | 0.0070688 | 0.0 | 24.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022955 | 0.00022955 | 0.00022955 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.312e-06 | 5.312e-06 | 5.312e-06 | 0.0 | 0.02 Other | | 0.01198 | | | 41.18 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 355 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) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 355 0.0019464709 -11.291999 -711.33095 -709.51382 1026.4837 -0.015309796 0.19351644 -0.00084722579 -260.3997 -702.02907 -700.2357 1013.0607 -0.015109594 0.19098588 -0.00083614684 356 0.0019465547 -11.291999 -711.33534 -709.5231 1026.4941 -0.015706883 0.19138274 0.0015208563 -260.39969 -702.0334 -700.24486 1013.0709 -0.015501489 0.18888008 0.0015009685 Loop time of 0.00373798 on 1 procs for 1 steps with 60 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -260.39969522176 -260.39969522176 -260.399694864616 Force two-norm initial, final = 0.22506119 0.22504363 Force max component initial, final = 0.044886687 0.044888618 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021546 | 0.0021546 | 0.0021546 | 0.0 | 57.64 Bond | 8.31e-07 | 8.31e-07 | 8.31e-07 | 0.0 | 0.02 Kspace | 0.0015031 | 0.0015031 | 0.0015031 | 0.0 | 40.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.8311e-05 | 4.8311e-05 | 4.8311e-05 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.119e-05 | | | 0.83 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 11 =========================== Changing box ... triclinic box = (-4.3486727 -2.5233219 -6.8192747) to (4.3486727 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.8192747) to (4.3486727 2.5107052 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8638939e-09) triclinic box = (-4.3486727 -2.5107052 -6.7851784) to (4.3486727 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809125 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002263858 estimated relative force accuracy = 6.8175412e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.054465129 -11.290072 43596.926 43598.833 40150.124 -0.0098248825 0.24069761 0.0043503134 -260.35526 43026.821 43028.703 39625.091 -0.0096964051 0.23755007 0.0042934255 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497654 -2.5107052 -6.7851784) to (4.3497654 2.5107052 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7851784) to (4.3497654 2.5113361 6.7851784) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7314994e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6988185e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8195745e-09) triclinic box = (-4.3497654 -2.5113361 -6.7868832) to (4.3497654 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080797 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648694 estimated relative force accuracy = 6.8205869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.051666581 -11.290267 41271.298 41273.209 38097.243 -0.011389501 0.24642185 0.0013396387 -260.35975 40731.605 40733.49 37599.055 -0.011240563 0.24319946 0.0013221206 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.350858 -2.5113361 -6.7868832) to (4.350858 2.5113361 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.7868832) to (4.350858 2.5119669 6.7868832) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.7321857e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6992454e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8217905e-09) triclinic box = (-4.350858 -2.5119669 -6.788588) to (4.350858 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806816 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265882 estimated relative force accuracy = 6.8236363e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.048885174 -11.290443 38958.518 38960.46 36055.355 -0.0089229447 0.23574525 -0.0025482139 -260.36381 38449.068 38450.985 35583.869 -0.0088062617 0.23266247 -0.0025148916 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519506 -2.5119669 -6.788588) to (4.3519506 2.5119669 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.788588) to (4.3519506 2.5125977 6.788588) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.732872e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.6996722e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8240064e-09) triclinic box = (-4.3519506 -2.5125977 -6.7902928) to (4.3519506 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805662 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668958 estimated relative force accuracy = 6.8266894e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.046106396 -11.290615 36656.862 36658.749 34022.339 -0.0090764216 0.2347764 0.00036659686 -260.36778 36177.51 36179.372 33577.438 -0.0089577316 0.23170629 0.00036180297 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530433 -2.5125977 -6.7902928) to (4.3530433 2.5125977 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7902928) to (4.3530433 2.5132286 6.7902928) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7335583e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.700099e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8262224e-09) triclinic box = (-4.3530433 -2.5132286 -6.7919976) to (4.3530433 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804508 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679109 estimated relative force accuracy = 6.8297462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.043339834 -11.290781 34366.732 34368.621 32000.673 -0.0077856875 0.22682094 -0.0012942287 -260.3716 33917.327 33919.191 31582.209 -0.0076838761 0.22385486 -0.0012773044 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541359 -2.5132286 -6.7919976) to (4.3541359 2.5132286 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7919976) to (4.3541359 2.5138594 6.7919976) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.7342446e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7005259e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8284384e-09) triclinic box = (-4.3541359 -2.5138594 -6.7937025) to (4.3541359 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803354 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689272 estimated relative force accuracy = 6.8328068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.040589023 -11.290931 32088.527 32090.423 29989.783 -0.0031190452 0.22371695 0.0011466032 -260.37506 31668.914 31670.785 29597.615 -0.0030782583 0.22079147 0.0011316093 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552285 -2.5138594 -6.7937025) to (4.3552285 2.5138594 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7937025) to (4.3552285 2.5144902 6.7937025) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.734931e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7009527e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8306543e-09) triclinic box = (-4.3552285 -2.5144902 -6.7954073) to (4.3552285 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802201 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699447 estimated relative force accuracy = 6.8358711e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.037848112 -11.291071 29821.932 29823.852 27987.832 -0.0019554473 0.22743173 0.0093092113 -260.37829 29431.958 29433.853 27621.843 -0.0019298764 0.22445766 0.0091874772 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563212 -2.5144902 -6.7954073) to (4.3563212 2.5144902 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7954073) to (4.3563212 2.5151211 6.7954073) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7356173e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7013796e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8328703e-09) triclinic box = (-4.3563212 -2.5151211 -6.7971121) to (4.3563212 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801047 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709635 estimated relative force accuracy = 6.8389391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.03511612 -11.291202 27567.291 27569.199 25997.425 -0.0069390282 0.22134085 0.0044837158 -260.38132 27206.801 27208.684 25657.463 -0.0068482884 0.21844644 0.0044250835 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574138 -2.5151211 -6.7971121) to (4.3574138 2.5151211 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7971121) to (4.3574138 2.5157519 6.7971121) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7363036e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7018064e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8350863e-09) triclinic box = (-4.3574138 -2.5157519 -6.7988169) to (4.3574138 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799893 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719835 estimated relative force accuracy = 6.8420109e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.032394836 -11.291319 25326.172 25328.07 24017.087 -0.0017216874 0.22064309 0.0059704648 -260.38402 24994.989 24996.862 23703.022 -0.0016991733 0.2177578 0.0058923906 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3585064 -2.5157519 -6.7988169) to (4.3585064 2.5157519 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.7988169) to (4.3585064 2.5163827 6.7988169) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7369899e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7022332e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8373023e-09) triclinic box = (-4.3585064 -2.5163827 -6.8005217) to (4.3585064 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798739 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730048 estimated relative force accuracy = 6.8450863e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.029689472 -11.291429 23094.186 23096.065 22046.652 -0.0097547042 0.22201861 -0.0039905839 -260.38655 22792.189 22794.044 21758.354 -0.0096271445 0.21911533 -0.0039384001 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595991 -2.5163827 -6.8005217) to (4.3595991 2.5163827 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8005217) to (4.3595991 2.5170135 6.8005217) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7376762e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7026601e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8395182e-09) triclinic box = (-4.3595991 -2.5170135 -6.8022266) to (4.3595991 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797586 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740273 estimated relative force accuracy = 6.8481655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.026995377 -11.291526 20873.782 20875.665 20085.953 -0.0038617606 0.21781502 0.0020920114 -260.38878 20600.821 20602.679 19823.294 -0.0038112614 0.21496672 0.0020646547 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606917 -2.5170135 -6.8022266) to (4.3606917 2.5170135 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8022266) to (4.3606917 2.5176444 6.8022266) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7383625e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7030869e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8417342e-09) triclinic box = (-4.3606917 -2.5176444 -6.8039314) to (4.3606917 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796432 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002275051 estimated relative force accuracy = 6.8512485e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.024311791 -11.291619 18666.031 18667.902 18138.023 -0.0066587331 0.20928667 0.00019408982 -260.39092 18421.94 18423.787 17900.837 -0.0065716586 0.20654989 0.00019155176 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617843 -2.5176444 -6.8039314) to (4.3617843 2.5176444 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8039314) to (4.3617843 2.5182752 6.8039314) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7390488e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7035138e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8439502e-09) triclinic box = (-4.3617843 -2.5182752 -6.8056362) to (4.3617843 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795279 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760759 estimated relative force accuracy = 6.8543351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.021638147 -11.291701 16468.238 16470.11 16197.312 -0.007953911 0.21612874 -0.0024747549 -260.3928 16252.887 16254.735 15985.504 -0.0078498998 0.21330248 -0.0024423932 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628769 -2.5182752 -6.8056362) to (4.3628769 2.5182752 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.8056362) to (4.3628769 2.518906 6.8056362) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7397351e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7039406e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8461662e-09) triclinic box = (-4.3628769 -2.518906 -6.807341) to (4.3628769 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3059928 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026334742 estimated relative force accuracy = 7.9306294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.018981256 -11.291767 14284.96 14286.814 14268.05 -0.0067394933 0.20323847 0.0021365946 -260.39432 14098.159 14099.989 14081.471 -0.0066513628 0.20058078 0.002108655 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639696 -2.518906 -6.807341) to (4.3639696 2.518906 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.807341) to (4.3639696 2.5195369 6.807341) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7404214e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7043674e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8483821e-09) triclinic box = (-4.3639696 -2.5195369 -6.8090458) to (4.3639696 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792972 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781296 estimated relative force accuracy = 6.8605196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.01632742 -11.291825 12108.761 12110.625 12346.73 -0.0036489228 0.20924937 0.0020105101 -260.39567 11950.418 11952.258 12185.275 -0.0036012068 0.20651307 0.0019842191 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650622 -2.5195369 -6.8090458) to (4.3650622 2.5195369 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8090458) to (4.3650622 2.5201677 6.8090458) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.7411077e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7047943e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8505981e-09) triclinic box = (-4.3650622 -2.5201677 -6.8107506) to (4.3650622 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791582 estimated relative force accuracy = 6.8636174e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.013687831 -11.291885 9944.169 9946.0199 10435.7 -0.0030454602 0.20050385 -0.0019443855 -260.39705 9814.1318 9815.9584 10299.235 -0.0030056355 0.19788192 -0.0019189593 Loop time of 6.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661548 -2.5201677 -6.8107506) to (4.3661548 2.5201677 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8107506) to (4.3661548 2.5207985 6.8107506) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.741794e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7052211e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8528141e-09) triclinic box = (-4.3661548 -2.5207985 -6.8124555) to (4.3661548 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790666 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801881 estimated relative force accuracy = 6.8667189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.011055967 -11.291922 7791.768 7793.5945 8534.8113 -0.014348658 0.20446028 -0.0028389186 -260.39792 7689.8772 7691.6797 8423.2038 -0.014161024 0.20178661 -0.0028017948 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672475 -2.5207985 -6.8124555) to (4.3672475 2.5207985 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8124555) to (4.3672475 2.5214294 6.8124555) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7424803e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7056479e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.8550301e-09) triclinic box = (-4.3672475 -2.5214294 -6.8141603) to (4.3672475 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789513 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812193 estimated relative force accuracy = 6.8698241e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0084398806 -11.291956 5648.3628 5650.2231 6641.5662 -0.0084368944 0.19286983 -0.0039835939 -260.3987 5574.5006 5576.3366 6554.7162 -0.0083265673 0.19034772 -0.0039315015 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683401 -2.5214294 -6.8141603) to (4.3683401 2.5214294 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8141603) to (4.3683401 2.5220602 6.8141603) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7431666e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7060748e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.857246e-09) triclinic box = (-4.3683401 -2.5220602 -6.8158651) to (4.3683401 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30593269 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026404125 estimated relative force accuracy = 7.9515237e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0058319956 -11.29198 3518.494 3520.3646 4760.0664 -0.0075366507 0.20100668 0.0027402445 -260.39925 3472.4836 3474.3298 4697.8203 -0.007438096 0.19837817 0.0027044111 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694327 -2.5220602 -6.8158651) to (4.3694327 2.5220602 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8158651) to (4.3694327 2.522691 6.8158651) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7438529e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7065016e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.859462e-09) triclinic box = (-4.3694327 -2.522691 -6.8175699) to (4.3694327 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787207 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832852 estimated relative force accuracy = 6.8760457e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0034818069 -11.291996 1398.0057 1399.8754 2887.9547 0.0011347687 0.1927282 0.0053041889 -260.39961 1379.7244 1381.5696 2850.1897 0.0011199297 0.19020794 0.0052348274 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705254 -2.522691 -6.8175699) to (4.3705254 2.522691 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8175699) to (4.3705254 2.5233219 6.8175699) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7445392e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7069285e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.861678e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0019465547 -11.291999 -711.33534 -709.5231 1026.4941 -0.015706886 0.19138274 0.0015208596 -260.39969 -702.0334 -700.24486 1013.0709 -0.015501491 0.18888008 0.0015009717 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371618 -2.5233219 -6.8192747) to (4.371618 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8192747) to (4.371618 2.5239527 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7073553e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8638939e-09) triclinic box = (-4.371618 -2.5239527 -6.8209796) to (4.371618 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784901 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853561 estimated relative force accuracy = 6.8822821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0019510392 -11.291988 -2809.8359 -2807.9791 -825.54136 -0.0063284986 0.18998398 -0.0019050657 -260.39942 -2773.0924 -2771.2599 -814.74597 -0.0062457426 0.18749961 -0.0018801537 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727106 -2.5239527 -6.8209796) to (4.3727106 2.5239527 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8209796) to (4.3727106 2.5245835 6.8209796) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7459119e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.7077821e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8661099e-09) triclinic box = (-4.3727106 -2.5245835 -6.8226844) to (4.3727106 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863934 estimated relative force accuracy = 6.8854059e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0045167583 -11.291981 -4897.7771 -4895.9405 -2669.4364 -0.0027645445 0.18790621 -0.001478532 -260.39927 -4833.7302 -4831.9176 -2634.5289 -0.0027283933 0.18544901 -0.0014591976 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3738033 -2.5245835 -6.8226844) to (4.3738033 2.5245835 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8226844) to (4.3738033 2.5252143 6.8226844) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7465982e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.708209e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8683259e-09) triclinic box = (-4.3738033 -2.5252143 -6.8243892) to (4.3738033 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782595 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002287432 estimated relative force accuracy = 6.8885334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0070750955 -11.291955 -6974.3936 -6972.5773 -4502.3488 -0.0097247646 0.18931456 0.0022781095 -260.39867 -6883.1913 -6881.3988 -4443.4728 -0.0095975965 0.18683894 0.0022483193 Loop time of 1.073e-05 on 1 procs for 0 steps with 60 atoms 9.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.073e-05 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748959 -2.5252143 -6.8243892) to (4.3748959 2.5252143 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.8243892) to (4.3748959 2.5258452 6.8243892) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7472845e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7086358e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8705419e-09) triclinic box = (-4.3748959 -2.5258452 -6.826094) to (4.3748959 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781443 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884717 estimated relative force accuracy = 6.8916646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.0096250179 -11.29191 -9035.2924 -9033.4522 -6325.7817 -0.0066152615 0.18508902 -0.0015784925 -260.39763 -8917.1403 -8915.3242 -6243.0611 -0.0065287554 0.18266866 -0.001557851 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759885 -2.5258452 -6.826094) to (4.3759885 2.5258452 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.826094) to (4.3759885 2.526476 6.826094) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7479708e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7090627e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8727578e-09) triclinic box = (-4.3759885 -2.526476 -6.8277988) to (4.3759885 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078029 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895127 estimated relative force accuracy = 6.8947995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.012155944 -11.291871 -11091.391 -11089.562 -8140.1942 -0.013631801 0.18306024 0.0017510515 -260.39673 -10946.352 -10944.547 -8033.747 -0.013453541 0.18066641 0.0017281534 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770812 -2.526476 -6.8277988) to (4.3770812 2.526476 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8277988) to (4.3770812 2.5271068 6.8277988) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7486571e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7094895e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8749738e-09) triclinic box = (-4.3770812 -2.5271068 -6.8295037) to (4.3770812 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905549 estimated relative force accuracy = 6.8979381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.014681492 -11.291819 -13135.891 -13134.084 -9945.4203 -0.0088604147 0.17714547 0.00069519305 -260.39554 -12964.116 -12962.333 -9815.3667 -0.0087445494 0.17482899 0.0006861022 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781738 -2.5271068 -6.8295037) to (4.3781738 2.5271068 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8295037) to (4.3781738 2.5277377 6.8295037) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7493434e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7099163e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8771898e-09) triclinic box = (-4.3781738 -2.5277377 -6.8312085) to (4.3781738 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915984 estimated relative force accuracy = 6.9010804e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.017194031 -11.291759 -15170.407 -15168.59 -11741.58 -0.0068996485 0.17521952 0.0030492333 -260.39414 -14972.028 -14970.235 -11588.038 -0.0068094236 0.17292822 0.0030093592 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792664 -2.5277377 -6.8312085) to (4.3792664 2.5277377 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8312085) to (4.3792664 2.5283685 6.8312085) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.7500297e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.7103432e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8794058e-09) triclinic box = (-4.3792664 -2.5283685 -6.8329133) to (4.3792664 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002292643 estimated relative force accuracy = 6.9042264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.019691984 -11.291682 -17194.166 -17192.362 -13526.823 -0.0023875591 0.17850426 0.0073547152 -260.39238 -16969.322 -16967.542 -13349.936 -0.0023563376 0.17617 0.0072585396 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803591 -2.5283685 -6.8329133) to (4.3803591 2.5283685 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8329133) to (4.3803591 2.5289993 6.8329133) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.750716e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.71077e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8816217e-09) triclinic box = (-4.3803591 -2.5289993 -6.8346181) to (4.3803591 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775681 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936889 estimated relative force accuracy = 6.9073761e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.022182005 -11.291597 -19203.077 -19201.278 -15304.172 -0.0021417168 0.18017736 0.00033481996 -260.39041 -18951.963 -18950.188 -15104.044 -0.0021137102 0.17782123 0.00033044161 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814517 -2.5289993 -6.8346181) to (4.3814517 2.5289993 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8346181) to (4.3814517 2.5296302 6.8346181) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7514023e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7111969e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8838377e-09) triclinic box = (-4.3814517 -2.5296302 -6.8363229) to (4.3814517 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774528 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947361 estimated relative force accuracy = 6.9105295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.024667363 -11.291507 -21205.822 -21204.032 -17072.54 -0.0082894439 0.17622594 0.0068510407 -260.38833 -20928.519 -20926.752 -16849.286 -0.008181045 0.17392148 0.0067614514 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825443 -2.5296302 -6.8363229) to (4.3825443 2.5296302 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8363229) to (4.3825443 2.530261 6.8363229) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7520886e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7116237e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8860537e-09) triclinic box = (-4.3825443 -2.530261 -6.8380277) to (4.3825443 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957844 estimated relative force accuracy = 6.9136866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.027136384 -11.291408 -23198.092 -23196.293 -18831.153 -0.0086035635 0.17193682 0.0015340634 -260.38607 -22894.737 -22892.961 -18584.903 -0.008491057 0.16968844 0.0015140029 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836369 -2.530261 -6.8380277) to (4.3836369 2.530261 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8380277) to (4.3836369 2.5308918 6.8380277) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7527749e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7120505e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8882697e-09) triclinic box = (-4.3836369 -2.5308918 -6.8397326) to (4.3836369 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002296834 estimated relative force accuracy = 6.9168474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.029592989 -11.291295 -25180.291 -25178.505 -20579.65 -0.010679648 0.17054936 -0.0013889125 -260.38346 -24851.015 -24849.252 -20310.535 -0.010539993 0.16831914 -0.0013707501 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847296 -2.5308918 -6.8397326) to (4.3847296 2.5308918 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8397326) to (4.3847296 2.5315227 6.8397326) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7534612e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7124774e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8904856e-09) triclinic box = (-4.3847296 -2.5315227 -6.8414374) to (4.3847296 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978848 estimated relative force accuracy = 6.9200119e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.032046931 -11.291187 -27152.842 -27151.05 -22321.233 -0.017342936 0.17665522 -0.0018655955 -260.38095 -26797.772 -26796.003 -22029.344 -0.017116147 0.17434515 -0.0018411996 Loop time of 9.689e-06 on 1 procs for 0 steps with 60 atoms 10.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.689e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858222 -2.5315227 -6.8414374) to (4.3858222 2.5315227 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8414374) to (4.3858222 2.5321535 6.8414374) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7541475e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.7129042e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8927016e-09) triclinic box = (-4.3858222 -2.5321535 -6.8431422) to (4.3858222 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076992 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989369 estimated relative force accuracy = 6.9231801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.034487148 -11.291058 -29114.044 -29112.254 -24052.933 -0.0056749059 0.16595296 -1.2533722e-05 -260.37799 -28733.328 -28731.56 -23738.399 -0.0056006967 0.16378283 -1.2369822e-05 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869148 -2.5321535 -6.8431422) to (4.3869148 2.5321535 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.8431422) to (4.3869148 2.5327843 6.8431422) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7548338e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.713331e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8949176e-09) triclinic box = (-4.3869148 -2.5327843 -6.844847) to (4.3869148 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768768 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999901 estimated relative force accuracy = 6.926352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.036912592 -11.29092 -31065.167 -31063.371 -25774.372 -0.0096364918 0.15932941 -0.0064436045 -260.3748 -30658.936 -30657.164 -25437.328 -0.009510478 0.1572459 -0.0063593432 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880075 -2.5327843 -6.844847) to (4.3880075 2.5327843 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.844847) to (4.3880075 2.5334151 6.844847) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7555201e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7137579e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8971336e-09) triclinic box = (-4.3880075 -2.5334151 -6.8465518) to (4.3880075 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767616 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010446 estimated relative force accuracy = 6.9295275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.039332276 -11.29078 -33007.772 -33005.991 -27488.269 -0.0042108933 0.1620314 -0.0041658688 -260.37158 -32576.138 -32574.38 -27128.812 -0.0041558285 0.15991256 -0.0041113929 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3891001 -2.5334151 -6.8465518) to (4.3891001 2.5334151 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8465518) to (4.3891001 2.534046 6.8465518) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7562064e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7141847e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.8993495e-09) triclinic box = (-4.3891001 -2.534046 -6.8482567) to (4.3891001 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766465 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023021003 estimated relative force accuracy = 6.9327068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.041743955 -11.29063 -34938.815 -34937.033 -29193.163 -0.0022523337 0.15984948 0.0042865721 -260.36812 -34481.929 -34480.171 -28811.412 -0.0022228806 0.15775917 0.0042305178 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901927 -2.534046 -6.8482567) to (4.3901927 2.534046 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8482567) to (4.3901927 2.5346768 6.8482567) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7568928e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7146116e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9015655e-09) triclinic box = (-4.3901927 -2.5346768 -6.8499615) to (4.3901927 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765313 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031573 estimated relative force accuracy = 6.9358897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.044143564 -11.290466 -36859.576 -36857.784 -30888.909 -0.0057755798 0.1548003 0.0046781871 -260.36434 -36377.573 -36375.804 -30484.983 -0.0057000541 0.15277602 0.0046170117 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912854 -2.5346768 -6.8499615) to (4.3912854 2.5346768 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8499615) to (4.3912854 2.5353076 6.8499615) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7575791e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7150384e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9037815e-09) triclinic box = (-4.3912854 -2.5353076 -6.8516663) to (4.3912854 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764161 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042154 estimated relative force accuracy = 6.9390764e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.046527873 -11.2903 -38771.87 -38770.097 -32575.902 -0.0060690001 0.15535265 0.0030995743 -260.3605 -38264.86 -38263.111 -32149.916 -0.0059896374 0.15332114 0.003059042 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.392378 -2.5353076 -6.8516663) to (4.392378 2.5353076 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8516663) to (4.392378 2.5359385 6.8516663) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7582654e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7154652e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9059974e-09) triclinic box = (-4.392378 -2.5359385 -6.8533711) to (4.392378 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076301 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052748 estimated relative force accuracy = 6.9422667e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 356 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0.048911895 -11.290119 -40673.237 -40671.477 -34253.327 -0.0059887358 0.16105324 -0.003356005 -260.35634 -40141.363 -40139.627 -33805.406 -0.0059104227 0.15894719 -0.0033121194 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 129.73577631229272811 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705254 -2.5359385 -6.8533711) to (4.3705254 2.5359385 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8533711) to (4.3705254 2.5233219 6.8533711) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7589517e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7158921e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.9082134e-09) triclinic box = (-4.3705254 -2.5233219 -6.8192747) to (4.3705254 2.5233219 6.8192747) with tilt (2.7452255e-08 -1.7073553e-06 -8.8638939e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30590865 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026431972 estimated relative force accuracy = 7.95991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 356 Per MPI rank memory allocation (min/avg/max) = 8.889 | 8.889 | 8.889 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 356 0 -11.291999 -711.33534 -709.5231 1026.4941 -0.015706888 0.19138274 0.0015208606 -260.39969 -702.0334 -700.24486 1013.0709 -0.015501493 0.18888008 0.0015009727 360 0 -11.291999 -704.00742 -702.17988 1022.092 -0.0070067729 0.1860211 0.0013345751 -260.3997 -694.8013 -692.99766 1008.7264 -0.0069151472 0.18358855 0.0013171232 Loop time of 0.085673 on 1 procs for 4 steps with 60 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 = -260.399694864617 -260.399696460269 -260.399696460269 Force two-norm initial, final = 12.438129 12.348089 Force max component initial, final = 8.8889448 8.8507945 Final line search alpha, max atom move = 2.7584035e-09 2.4414062e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028014 | 0.028014 | 0.028014 | 0.0 | 32.70 Bond | 8.875e-06 | 8.875e-06 | 8.875e-06 | 0.0 | 0.01 Kspace | 0.02017 | 0.02017 | 0.02017 | 0.0 | 23.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.5057e-05 | 1.5057e-05 | 1.5057e-05 | 0.0 | 0.02 Other | | 0.03683 | | | 42.99 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786056 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843166 estimated relative force accuracy = 6.8791515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 360 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 360 0.0019917487 -11.292 -704.84007 -703.0127 1021.6511 -0.0070326807 0.18595646 0.0013319804 -260.39971 -695.62307 -693.8196 1008.2912 -0.0069407162 0.18352475 0.0013145624 363 0.0019908035 -11.292 -704.91429 -703.08786 1021.6972 -0.0063102362 0.18861925 -0.0019641741 -260.3997 -695.69631 -693.89377 1008.3368 -0.0062277189 0.18615272 -0.0019384892 Loop time of 0.00612709 on 1 procs for 3 steps with 60 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 = -260.399706480504 -260.399706776539 -260.399704833313 Force two-norm initial, final = 0.23082797 0.23059034 Force max component initial, final = 0.045930817 0.045909019 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.003477 | 0.003477 | 0.003477 | 0.0 | 56.75 Bond | 1.302e-06 | 1.302e-06 | 1.302e-06 | 0.0 | 0.02 Kspace | 0.002528 | 0.002528 | 0.002528 | 0.0 | 41.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3285e-05 | 8.3285e-05 | 8.3285e-05 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.751e-05 | | | 0.61 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 12 =========================== Changing box ... triclinic box = (-4.3486654 -2.5233176 -6.8192914) to (4.3486654 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3486654 -2.510701 -6.8192914) to (4.3486654 2.510701 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3486654 -2.510701 -6.7851949) to (4.3486654 2.510701 6.7851949) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3486654 -2.510701 -6.7851949) to (4.3486654 2.510701 6.7851949) with tilt (2.7001093e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3486654 -2.510701 -6.7851949) to (4.3486654 2.510701 6.7851949) with tilt (2.7001093e-08 -1.6961882e-06 -8.8652973e-09) triclinic box = (-4.3486654 -2.510701 -6.7851949) to (4.3486654 2.510701 6.7851949) with tilt (2.7001093e-08 -1.6961882e-06 -8.8209708e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809127 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638546 estimated relative force accuracy = 6.817531e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.054480675 -11.290072 43604.629 43606.562 40145.848 -0.0066094177 0.24005248 0.0043946344 -260.35525 43034.423 43036.331 39620.871 -0.0065229881 0.23691338 0.0043371669 Loop time of 7.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349758 -2.510701 -6.7851949) to (4.349758 2.510701 6.7851949) with tilt (2.7001093e-08 -1.6961882e-06 -8.8209708e-09) triclinic box = (-4.349758 -2.5113318 -6.7851949) to (4.349758 2.5113318 6.7851949) with tilt (2.7001093e-08 -1.6961882e-06 -8.8209708e-09) triclinic box = (-4.349758 -2.5113318 -6.7868998) to (4.349758 2.5113318 6.7868998) with tilt (2.7001093e-08 -1.6961882e-06 -8.8209708e-09) triclinic box = (-4.349758 -2.5113318 -6.7868998) to (4.349758 2.5113318 6.7868998) with tilt (2.7007877e-08 -1.6961882e-06 -8.8209708e-09) triclinic box = (-4.349758 -2.5113318 -6.7868998) to (4.349758 2.5113318 6.7868998) with tilt (2.7007877e-08 -1.6966144e-06 -8.8209708e-09) triclinic box = (-4.349758 -2.5113318 -6.7868998) to (4.349758 2.5113318 6.7868998) with tilt (2.7007877e-08 -1.6966144e-06 -8.8231871e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807973 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002264866 estimated relative force accuracy = 6.8205766e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.051681959 -11.290267 41279.013 41280.91 38092.972 -0.010105669 0.23926106 0.0054078783 -260.35974 40739.218 40741.091 37594.841 -0.0099735201 0.23613231 0.0053371609 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508507 -2.5113318 -6.7868998) to (4.3508507 2.5113318 6.7868998) with tilt (2.7007877e-08 -1.6966144e-06 -8.8231871e-09) triclinic box = (-4.3508507 -2.5119627 -6.7868998) to (4.3508507 2.5119627 6.7868998) with tilt (2.7007877e-08 -1.6966144e-06 -8.8231871e-09) triclinic box = (-4.3508507 -2.5119627 -6.7886046) to (4.3508507 2.5119627 6.7886046) with tilt (2.7007877e-08 -1.6966144e-06 -8.8231871e-09) triclinic box = (-4.3508507 -2.5119627 -6.7886046) to (4.3508507 2.5119627 6.7886046) with tilt (2.7014661e-08 -1.6966144e-06 -8.8231871e-09) triclinic box = (-4.3508507 -2.5119627 -6.7886046) to (4.3508507 2.5119627 6.7886046) with tilt (2.7014661e-08 -1.6970405e-06 -8.8231871e-09) triclinic box = (-4.3508507 -2.5119627 -6.7886046) to (4.3508507 2.5119627 6.7886046) with tilt (2.7014661e-08 -1.6970405e-06 -8.8254034e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658786 estimated relative force accuracy = 6.823626e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.048900465 -11.290443 38966.196 38968.066 36051.054 -0.010672331 0.22738612 0.0018161855 -260.36381 38456.646 38458.491 35579.624 -0.010532772 0.22441265 0.0017924358 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519433 -2.5119627 -6.7886046) to (4.3519433 2.5119627 6.7886046) with tilt (2.7014661e-08 -1.6970405e-06 -8.8254034e-09) triclinic box = (-4.3519433 -2.5125935 -6.7886046) to (4.3519433 2.5125935 6.7886046) with tilt (2.7014661e-08 -1.6970405e-06 -8.8254034e-09) triclinic box = (-4.3519433 -2.5125935 -6.7903094) to (4.3519433 2.5125935 6.7903094) with tilt (2.7014661e-08 -1.6970405e-06 -8.8254034e-09) triclinic box = (-4.3519433 -2.5125935 -6.7903094) to (4.3519433 2.5125935 6.7903094) with tilt (2.7021446e-08 -1.6970405e-06 -8.8254034e-09) triclinic box = (-4.3519433 -2.5125935 -6.7903094) to (4.3519433 2.5125935 6.7903094) with tilt (2.7021446e-08 -1.6974667e-06 -8.8254034e-09) triclinic box = (-4.3519433 -2.5125935 -6.7903094) to (4.3519433 2.5125935 6.7903094) with tilt (2.7021446e-08 -1.6974667e-06 -8.8276198e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805665 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668924 estimated relative force accuracy = 6.8266791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.046122131 -11.290615 36664.513 36666.403 34018.044 -0.013474592 0.23666935 0.0056634807 -260.36777 36185.061 36186.926 33573.2 -0.013298388 0.23357449 0.0055894209 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530359 -2.5125935 -6.7903094) to (4.3530359 2.5125935 6.7903094) with tilt (2.7021446e-08 -1.6974667e-06 -8.8276198e-09) triclinic box = (-4.3530359 -2.5132243 -6.7903094) to (4.3530359 2.5132243 6.7903094) with tilt (2.7021446e-08 -1.6974667e-06 -8.8276198e-09) triclinic box = (-4.3530359 -2.5132243 -6.7920142) to (4.3530359 2.5132243 6.7920142) with tilt (2.7021446e-08 -1.6974667e-06 -8.8276198e-09) triclinic box = (-4.3530359 -2.5132243 -6.7920142) to (4.3530359 2.5132243 6.7920142) with tilt (2.702823e-08 -1.6974667e-06 -8.8276198e-09) triclinic box = (-4.3530359 -2.5132243 -6.7920142) to (4.3530359 2.5132243 6.7920142) with tilt (2.702823e-08 -1.6978929e-06 -8.8276198e-09) triclinic box = (-4.3530359 -2.5132243 -6.7920142) to (4.3530359 2.5132243 6.7920142) with tilt (2.702823e-08 -1.6978929e-06 -8.8298361e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804511 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679074 estimated relative force accuracy = 6.8297359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.043354923 -11.290781 34374.383 34376.267 31996.399 0.0017441168 0.22812291 -0.0017287298 -260.37159 33924.879 33926.738 31577.991 0.0017213094 0.22513981 -0.0017061237 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541285 -2.5132243 -6.7920142) to (4.3541285 2.5132243 6.7920142) with tilt (2.702823e-08 -1.6978929e-06 -8.8298361e-09) triclinic box = (-4.3541285 -2.5138552 -6.7920142) to (4.3541285 2.5138552 6.7920142) with tilt (2.702823e-08 -1.6978929e-06 -8.8298361e-09) triclinic box = (-4.3541285 -2.5138552 -6.793719) to (4.3541285 2.5138552 6.793719) with tilt (2.702823e-08 -1.6978929e-06 -8.8298361e-09) triclinic box = (-4.3541285 -2.5138552 -6.793719) to (4.3541285 2.5138552 6.793719) with tilt (2.7035014e-08 -1.6978929e-06 -8.8298361e-09) triclinic box = (-4.3541285 -2.5138552 -6.793719) to (4.3541285 2.5138552 6.793719) with tilt (2.7035014e-08 -1.6983191e-06 -8.8298361e-09) triclinic box = (-4.3541285 -2.5138552 -6.793719) to (4.3541285 2.5138552 6.793719) with tilt (2.7035014e-08 -1.6983191e-06 -8.8320524e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803357 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689237 estimated relative force accuracy = 6.8327964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.040604297 -11.290931 32096.108 32098.025 29985.451 -0.002317954 0.22333425 0.00062654609 -260.37506 31676.396 31678.288 29593.34 -0.0022876427 0.22041377 0.00061835291 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552212 -2.5138552 -6.793719) to (4.3552212 2.5138552 6.793719) with tilt (2.7035014e-08 -1.6983191e-06 -8.8320524e-09) triclinic box = (-4.3552212 -2.514486 -6.793719) to (4.3552212 2.514486 6.793719) with tilt (2.7035014e-08 -1.6983191e-06 -8.8320524e-09) triclinic box = (-4.3552212 -2.514486 -6.7954239) to (4.3552212 2.514486 6.7954239) with tilt (2.7035014e-08 -1.6983191e-06 -8.8320524e-09) triclinic box = (-4.3552212 -2.514486 -6.7954239) to (4.3552212 2.514486 6.7954239) with tilt (2.7041798e-08 -1.6983191e-06 -8.8320524e-09) triclinic box = (-4.3552212 -2.514486 -6.7954239) to (4.3552212 2.514486 6.7954239) with tilt (2.7041798e-08 -1.6987452e-06 -8.8320524e-09) triclinic box = (-4.3552212 -2.514486 -6.7954239) to (4.3552212 2.514486 6.7954239) with tilt (2.7041798e-08 -1.6987452e-06 -8.8342687e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802203 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699413 estimated relative force accuracy = 6.8358607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.037863591 -11.291071 29829.522 29831.389 27983.519 -0.011314336 0.21839258 0.0058421299 -260.37828 29439.449 29441.292 27617.586 -0.011166381 0.21553671 0.005765734 Loop time of 5.9e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563138 -2.514486 -6.7954239) to (4.3563138 2.514486 6.7954239) with tilt (2.7041798e-08 -1.6987452e-06 -8.8342687e-09) triclinic box = (-4.3563138 -2.5151168 -6.7954239) to (4.3563138 2.5151168 6.7954239) with tilt (2.7041798e-08 -1.6987452e-06 -8.8342687e-09) triclinic box = (-4.3563138 -2.5151168 -6.7971287) to (4.3563138 2.5151168 6.7971287) with tilt (2.7041798e-08 -1.6987452e-06 -8.8342687e-09) triclinic box = (-4.3563138 -2.5151168 -6.7971287) to (4.3563138 2.5151168 6.7971287) with tilt (2.7048582e-08 -1.6987452e-06 -8.8342687e-09) triclinic box = (-4.3563138 -2.5151168 -6.7971287) to (4.3563138 2.5151168 6.7971287) with tilt (2.7048582e-08 -1.6991714e-06 -8.8342687e-09) triclinic box = (-4.3563138 -2.5151168 -6.7971287) to (4.3563138 2.5151168 6.7971287) with tilt (2.7048582e-08 -1.6991714e-06 -8.8364851e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080105 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709601 estimated relative force accuracy = 6.8389288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.035132103 -11.291202 27574.834 27576.697 25993.09 -0.0027319116 0.22516389 0.0067648428 -260.38132 27214.246 27216.084 25653.185 -0.0026961872 0.22221948 0.0066763808 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574064 -2.5151168 -6.7971287) to (4.3574064 2.5151168 6.7971287) with tilt (2.7048582e-08 -1.6991714e-06 -8.8364851e-09) triclinic box = (-4.3574064 -2.5157476 -6.7971287) to (4.3574064 2.5157476 6.7971287) with tilt (2.7048582e-08 -1.6991714e-06 -8.8364851e-09) triclinic box = (-4.3574064 -2.5157476 -6.7988335) to (4.3574064 2.5157476 6.7988335) with tilt (2.7048582e-08 -1.6991714e-06 -8.8364851e-09) triclinic box = (-4.3574064 -2.5157476 -6.7988335) to (4.3574064 2.5157476 6.7988335) with tilt (2.7055367e-08 -1.6991714e-06 -8.8364851e-09) triclinic box = (-4.3574064 -2.5157476 -6.7988335) to (4.3574064 2.5157476 6.7988335) with tilt (2.7055367e-08 -1.6995976e-06 -8.8364851e-09) triclinic box = (-4.3574064 -2.5157476 -6.7988335) to (4.3574064 2.5157476 6.7988335) with tilt (2.7055367e-08 -1.6995976e-06 -8.8387014e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799896 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719801 estimated relative force accuracy = 6.8420005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.032410368 -11.291319 25333.725 25335.6 24012.783 -0.010539652 0.21567691 0.002945615 -260.38401 25002.442 25004.293 23698.774 -0.010401828 0.21285656 0.002907096 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584991 -2.5157476 -6.7988335) to (4.3584991 2.5157476 6.7988335) with tilt (2.7055367e-08 -1.6995976e-06 -8.8387014e-09) triclinic box = (-4.3584991 -2.5163785 -6.7988335) to (4.3584991 2.5163785 6.7988335) with tilt (2.7055367e-08 -1.6995976e-06 -8.8387014e-09) triclinic box = (-4.3584991 -2.5163785 -6.8005383) to (4.3584991 2.5163785 6.8005383) with tilt (2.7055367e-08 -1.6995976e-06 -8.8387014e-09) triclinic box = (-4.3584991 -2.5163785 -6.8005383) to (4.3584991 2.5163785 6.8005383) with tilt (2.7062151e-08 -1.6995976e-06 -8.8387014e-09) triclinic box = (-4.3584991 -2.5163785 -6.8005383) to (4.3584991 2.5163785 6.8005383) with tilt (2.7062151e-08 -1.7000238e-06 -8.8387014e-09) triclinic box = (-4.3584991 -2.5163785 -6.8005383) to (4.3584991 2.5163785 6.8005383) with tilt (2.7062151e-08 -1.7000238e-06 -8.8409177e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798742 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022730013 estimated relative force accuracy = 6.845076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.02970526 -11.291429 23101.677 23103.557 22042.317 -0.010079777 0.21471891 0.0036971985 -260.38655 22799.582 22801.438 21754.075 -0.0099479664 0.21191109 0.0036488512 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 atoms 121.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.22e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595917 -2.5163785 -6.8005383) to (4.3595917 2.5163785 6.8005383) with tilt (2.7062151e-08 -1.7000238e-06 -8.8409177e-09) triclinic box = (-4.3595917 -2.5170093 -6.8005383) to (4.3595917 2.5170093 6.8005383) with tilt (2.7062151e-08 -1.7000238e-06 -8.8409177e-09) triclinic box = (-4.3595917 -2.5170093 -6.8022432) to (4.3595917 2.5170093 6.8022432) with tilt (2.7062151e-08 -1.7000238e-06 -8.8409177e-09) triclinic box = (-4.3595917 -2.5170093 -6.8022432) to (4.3595917 2.5170093 6.8022432) with tilt (2.7068935e-08 -1.7000238e-06 -8.8409177e-09) triclinic box = (-4.3595917 -2.5170093 -6.8022432) to (4.3595917 2.5170093 6.8022432) with tilt (2.7068935e-08 -1.70045e-06 -8.8409177e-09) triclinic box = (-4.3595917 -2.5170093 -6.8022432) to (4.3595917 2.5170093 6.8022432) with tilt (2.7068935e-08 -1.70045e-06 -8.843134e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30602893 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026293206 estimated relative force accuracy = 7.918121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.027010264 -11.291525 20881.873 20883.762 20082.474 -0.005653126 0.22045438 0.0043450598 -260.38876 20608.807 20610.671 19819.861 -0.0055792016 0.21757156 0.0042882406 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606843 -2.5170093 -6.8022432) to (4.3606843 2.5170093 6.8022432) with tilt (2.7068935e-08 -1.70045e-06 -8.843134e-09) triclinic box = (-4.3606843 -2.5176401 -6.8022432) to (4.3606843 2.5176401 6.8022432) with tilt (2.7068935e-08 -1.70045e-06 -8.843134e-09) triclinic box = (-4.3606843 -2.5176401 -6.803948) to (4.3606843 2.5176401 6.803948) with tilt (2.7068935e-08 -1.70045e-06 -8.843134e-09) triclinic box = (-4.3606843 -2.5176401 -6.803948) to (4.3606843 2.5176401 6.803948) with tilt (2.7075719e-08 -1.70045e-06 -8.843134e-09) triclinic box = (-4.3606843 -2.5176401 -6.803948) to (4.3606843 2.5176401 6.803948) with tilt (2.7075719e-08 -1.7008761e-06 -8.843134e-09) triclinic box = (-4.3606843 -2.5176401 -6.803948) to (4.3606843 2.5176401 6.803948) with tilt (2.7075719e-08 -1.7008761e-06 -8.8453504e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796435 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750475 estimated relative force accuracy = 6.8512381e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.024327156 -11.291619 18673.519 18675.38 18133.702 -0.0072985389 0.20873684 0.0041639974 -260.39091 18429.33 18431.167 17896.572 -0.0072030979 0.20600725 0.0041095459 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617769 -2.5176401 -6.803948) to (4.3617769 2.5176401 6.803948) with tilt (2.7075719e-08 -1.7008761e-06 -8.8453504e-09) triclinic box = (-4.3617769 -2.518271 -6.803948) to (4.3617769 2.518271 6.803948) with tilt (2.7075719e-08 -1.7008761e-06 -8.8453504e-09) triclinic box = (-4.3617769 -2.518271 -6.8056528) to (4.3617769 2.518271 6.8056528) with tilt (2.7075719e-08 -1.7008761e-06 -8.8453504e-09) triclinic box = (-4.3617769 -2.518271 -6.8056528) to (4.3617769 2.518271 6.8056528) with tilt (2.7082503e-08 -1.7008761e-06 -8.8453504e-09) triclinic box = (-4.3617769 -2.518271 -6.8056528) to (4.3617769 2.518271 6.8056528) with tilt (2.7082503e-08 -1.7013023e-06 -8.8453504e-09) triclinic box = (-4.3617769 -2.518271 -6.8056528) to (4.3617769 2.518271 6.8056528) with tilt (2.7082503e-08 -1.7013023e-06 -8.8475667e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795282 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760725 estimated relative force accuracy = 6.8543247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.021653928 -11.291701 16475.688 16477.533 16192.966 -0.0043919364 0.20847188 0.0042585556 -260.3928 16260.24 16262.061 15981.215 -0.0043345042 0.20574575 0.0042028676 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628696 -2.518271 -6.8056528) to (4.3628696 2.518271 6.8056528) with tilt (2.7082503e-08 -1.7013023e-06 -8.8475667e-09) triclinic box = (-4.3628696 -2.5189018 -6.8056528) to (4.3628696 2.5189018 6.8056528) with tilt (2.7082503e-08 -1.7013023e-06 -8.8475667e-09) triclinic box = (-4.3628696 -2.5189018 -6.8073576) to (4.3628696 2.5189018 6.8073576) with tilt (2.7082503e-08 -1.7013023e-06 -8.8475667e-09) triclinic box = (-4.3628696 -2.5189018 -6.8073576) to (4.3628696 2.5189018 6.8073576) with tilt (2.7089288e-08 -1.7013023e-06 -8.8475667e-09) triclinic box = (-4.3628696 -2.5189018 -6.8073576) to (4.3628696 2.5189018 6.8073576) with tilt (2.7089288e-08 -1.7017285e-06 -8.8475667e-09) triclinic box = (-4.3628696 -2.5189018 -6.8073576) to (4.3628696 2.5189018 6.8073576) with tilt (2.7089288e-08 -1.7017285e-06 -8.849783e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794128 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770987 estimated relative force accuracy = 6.857415e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.01899609 -11.291767 14291.46 14293.302 14262.707 -0.0058345563 0.21057363 0.0025616233 -260.39434 14104.575 14106.392 14076.197 -0.0057582593 0.20782002 0.0025281256 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639622 -2.5189018 -6.8073576) to (4.3639622 2.5189018 6.8073576) with tilt (2.7089288e-08 -1.7017285e-06 -8.849783e-09) triclinic box = (-4.3639622 -2.5195326 -6.8073576) to (4.3639622 2.5195326 6.8073576) with tilt (2.7089288e-08 -1.7017285e-06 -8.849783e-09) triclinic box = (-4.3639622 -2.5195326 -6.8090625) to (4.3639622 2.5195326 6.8090625) with tilt (2.7089288e-08 -1.7017285e-06 -8.849783e-09) triclinic box = (-4.3639622 -2.5195326 -6.8090625) to (4.3639622 2.5195326 6.8090625) with tilt (2.7096072e-08 -1.7017285e-06 -8.849783e-09) triclinic box = (-4.3639622 -2.5195326 -6.8090625) to (4.3639622 2.5195326 6.8090625) with tilt (2.7096072e-08 -1.7021547e-06 -8.849783e-09) triclinic box = (-4.3639622 -2.5195326 -6.8090625) to (4.3639622 2.5195326 6.8090625) with tilt (2.7096072e-08 -1.7021547e-06 -8.8519993e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792975 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781261 estimated relative force accuracy = 6.8605091e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.016342815 -11.291825 12116.153 12117.976 12342.393 -0.0047444602 0.21013088 0.00041997242 -260.39567 11957.713 11959.512 12180.995 -0.0046824182 0.20738306 0.00041448055 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650548 -2.5195326 -6.8090625) to (4.3650548 2.5195326 6.8090625) with tilt (2.7096072e-08 -1.7021547e-06 -8.8519993e-09) triclinic box = (-4.3650548 -2.5201635 -6.8090625) to (4.3650548 2.5201635 6.8090625) with tilt (2.7096072e-08 -1.7021547e-06 -8.8519993e-09) triclinic box = (-4.3650548 -2.5201635 -6.8107673) to (4.3650548 2.5201635 6.8107673) with tilt (2.7096072e-08 -1.7021547e-06 -8.8519993e-09) triclinic box = (-4.3650548 -2.5201635 -6.8107673) to (4.3650548 2.5201635 6.8107673) with tilt (2.7102856e-08 -1.7021547e-06 -8.8519993e-09) triclinic box = (-4.3650548 -2.5201635 -6.8107673) to (4.3650548 2.5201635 6.8107673) with tilt (2.7102856e-08 -1.7025808e-06 -8.8519993e-09) triclinic box = (-4.3650548 -2.5201635 -6.8107673) to (4.3650548 2.5201635 6.8107673) with tilt (2.7102856e-08 -1.7025808e-06 -8.8542156e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791822 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791548 estimated relative force accuracy = 6.8636069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.013703506 -11.291885 9951.5365 9953.3665 10431.357 -0.002191176 0.20380568 0.0059128815 -260.39705 9821.4029 9823.209 10294.949 -0.0021625226 0.20114057 0.0058355603 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661475 -2.5201635 -6.8107673) to (4.3661475 2.5201635 6.8107673) with tilt (2.7102856e-08 -1.7025808e-06 -8.8542156e-09) triclinic box = (-4.3661475 -2.5207943 -6.8107673) to (4.3661475 2.5207943 6.8107673) with tilt (2.7102856e-08 -1.7025808e-06 -8.8542156e-09) triclinic box = (-4.3661475 -2.5207943 -6.8124721) to (4.3661475 2.5207943 6.8124721) with tilt (2.7102856e-08 -1.7025808e-06 -8.8542156e-09) triclinic box = (-4.3661475 -2.5207943 -6.8124721) to (4.3661475 2.5207943 6.8124721) with tilt (2.710964e-08 -1.7025808e-06 -8.8542156e-09) triclinic box = (-4.3661475 -2.5207943 -6.8124721) to (4.3661475 2.5207943 6.8124721) with tilt (2.710964e-08 -1.703007e-06 -8.8542156e-09) triclinic box = (-4.3661475 -2.5207943 -6.8124721) to (4.3661475 2.5207943 6.8124721) with tilt (2.710964e-08 -1.703007e-06 -8.856432e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790669 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801847 estimated relative force accuracy = 6.8667084e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.011071241 -11.291922 7799.1165 7800.9474 8530.4731 -0.0071961811 0.19965171 0.0040399831 -260.39792 7697.1296 7698.9365 8418.9223 -0.0071020786 0.19704092 0.0039871533 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672401 -2.5207943 -6.8124721) to (4.3672401 2.5207943 6.8124721) with tilt (2.710964e-08 -1.703007e-06 -8.856432e-09) triclinic box = (-4.3672401 -2.5214251 -6.8124721) to (4.3672401 2.5214251 6.8124721) with tilt (2.710964e-08 -1.703007e-06 -8.856432e-09) triclinic box = (-4.3672401 -2.5214251 -6.8141769) to (4.3672401 2.5214251 6.8141769) with tilt (2.710964e-08 -1.703007e-06 -8.856432e-09) triclinic box = (-4.3672401 -2.5214251 -6.8141769) to (4.3672401 2.5214251 6.8141769) with tilt (2.7116424e-08 -1.703007e-06 -8.856432e-09) triclinic box = (-4.3672401 -2.5214251 -6.8141769) to (4.3672401 2.5214251 6.8141769) with tilt (2.7116424e-08 -1.7034332e-06 -8.856432e-09) triclinic box = (-4.3672401 -2.5214251 -6.8141769) to (4.3672401 2.5214251 6.8141769) with tilt (2.7116424e-08 -1.7034332e-06 -8.8586483e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789515 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812158 estimated relative force accuracy = 6.8698136e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0084553253 -11.291956 5655.701 5657.541 6637.2036 -0.0074284824 0.20671342 -0.00085610234 -260.3987 5581.7429 5583.5589 6550.4106 -0.0073313422 0.20401029 -0.00084490732 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683327 -2.5214251 -6.8141769) to (4.3683327 2.5214251 6.8141769) with tilt (2.7116424e-08 -1.7034332e-06 -8.8586483e-09) triclinic box = (-4.3683327 -2.5220559 -6.8141769) to (4.3683327 2.5220559 6.8141769) with tilt (2.7116424e-08 -1.7034332e-06 -8.8586483e-09) triclinic box = (-4.3683327 -2.5220559 -6.8158817) to (4.3683327 2.5220559 6.8158817) with tilt (2.7116424e-08 -1.7034332e-06 -8.8586483e-09) triclinic box = (-4.3683327 -2.5220559 -6.8158817) to (4.3683327 2.5220559 6.8158817) with tilt (2.7123209e-08 -1.7034332e-06 -8.8586483e-09) triclinic box = (-4.3683327 -2.5220559 -6.8158817) to (4.3683327 2.5220559 6.8158817) with tilt (2.7123209e-08 -1.7038594e-06 -8.8586483e-09) triclinic box = (-4.3683327 -2.5220559 -6.8158817) to (4.3683327 2.5220559 6.8158817) with tilt (2.7123209e-08 -1.7038594e-06 -8.8608646e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788362 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822482 estimated relative force accuracy = 6.8729225e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0058467341 -11.291981 3524.953 3526.7574 4755.2466 -0.002265495 0.20342966 0.005716293 -260.39926 3478.8581 3480.6389 4693.0635 -0.0022358697 0.20076946 0.0056415426 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694254 -2.5220559 -6.8158817) to (4.3694254 2.5220559 6.8158817) with tilt (2.7123209e-08 -1.7038594e-06 -8.8608646e-09) triclinic box = (-4.3694254 -2.5226868 -6.8158817) to (4.3694254 2.5226868 6.8158817) with tilt (2.7123209e-08 -1.7038594e-06 -8.8608646e-09) triclinic box = (-4.3694254 -2.5226868 -6.8175866) to (4.3694254 2.5226868 6.8175866) with tilt (2.7123209e-08 -1.7038594e-06 -8.8608646e-09) triclinic box = (-4.3694254 -2.5226868 -6.8175866) to (4.3694254 2.5226868 6.8175866) with tilt (2.7129993e-08 -1.7038594e-06 -8.8608646e-09) triclinic box = (-4.3694254 -2.5226868 -6.8175866) to (4.3694254 2.5226868 6.8175866) with tilt (2.7129993e-08 -1.7042856e-06 -8.8608646e-09) triclinic box = (-4.3694254 -2.5226868 -6.8175866) to (4.3694254 2.5226868 6.8175866) with tilt (2.7129993e-08 -1.7042856e-06 -8.8630809e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787209 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832818 estimated relative force accuracy = 6.8760352e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0035272076 -11.291996 1405.2983 1407.1369 2883.6087 -0.0097160529 0.19348963 -0.0023397994 -260.39961 1386.9216 1388.7361 2845.9005 -0.0095889986 0.19095942 -0.0023092025 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370518 -2.5226868 -6.8175866) to (4.370518 2.5226868 6.8175866) with tilt (2.7129993e-08 -1.7042856e-06 -8.8630809e-09) triclinic box = (-4.370518 -2.5233176 -6.8175866) to (4.370518 2.5233176 6.8175866) with tilt (2.7129993e-08 -1.7042856e-06 -8.8630809e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7129993e-08 -1.7042856e-06 -8.8630809e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7042856e-06 -8.8630809e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8630809e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786056 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843166 estimated relative force accuracy = 6.8791515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0019908035 -11.292 -704.91429 -703.08786 1021.6972 -0.0063102291 0.18861925 -0.0019641741 -260.3997 -695.69631 -693.89377 1008.3368 -0.0062277119 0.18615273 -0.0019384892 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716106 -2.5233176 -6.8192914) to (4.3716106 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3716106 -2.5239484 -6.8192914) to (4.3716106 2.5239484 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3716106 -2.5239484 -6.8209962) to (4.3716106 2.5239484 6.8209962) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3716106 -2.5239484 -6.8209962) to (4.3716106 2.5239484 6.8209962) with tilt (2.7143561e-08 -1.7047117e-06 -8.8652973e-09) triclinic box = (-4.3716106 -2.5239484 -6.8209962) to (4.3716106 2.5239484 6.8209962) with tilt (2.7143561e-08 -1.7051379e-06 -8.8652973e-09) triclinic box = (-4.3716106 -2.5239484 -6.8209962) to (4.3716106 2.5239484 6.8209962) with tilt (2.7143561e-08 -1.7051379e-06 -8.8675136e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784904 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853526 estimated relative force accuracy = 6.8822716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.001935305 -11.291988 -2802.5997 -2800.7716 -829.91837 -0.0047463321 0.1887347 -0.0020846263 -260.39943 -2765.9509 -2764.1466 -819.06575 -0.0046842656 0.18626667 -0.0020573662 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727032 -2.5239484 -6.8209962) to (4.3727032 2.5239484 6.8209962) with tilt (2.7143561e-08 -1.7051379e-06 -8.8675136e-09) triclinic box = (-4.3727032 -2.5245793 -6.8209962) to (4.3727032 2.5245793 6.8209962) with tilt (2.7143561e-08 -1.7051379e-06 -8.8675136e-09) triclinic box = (-4.3727032 -2.5245793 -6.822701) to (4.3727032 2.5245793 6.822701) with tilt (2.7143561e-08 -1.7051379e-06 -8.8675136e-09) triclinic box = (-4.3727032 -2.5245793 -6.822701) to (4.3727032 2.5245793 6.822701) with tilt (2.7150345e-08 -1.7051379e-06 -8.8675136e-09) triclinic box = (-4.3727032 -2.5245793 -6.822701) to (4.3727032 2.5245793 6.822701) with tilt (2.7150345e-08 -1.7055641e-06 -8.8675136e-09) triclinic box = (-4.3727032 -2.5245793 -6.822701) to (4.3727032 2.5245793 6.822701) with tilt (2.7150345e-08 -1.7055641e-06 -8.8697299e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783751 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863899 estimated relative force accuracy = 6.8853954e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.004501431 -11.291981 -4890.553 -4888.7233 -2673.8333 -0.0092616126 0.19633729 0.0048011302 -260.39928 -4826.6005 -4824.7948 -2638.8683 -0.0091405009 0.19376984 0.0047383471 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737959 -2.5245793 -6.822701) to (4.3737959 2.5245793 6.822701) with tilt (2.7150345e-08 -1.7055641e-06 -8.8697299e-09) triclinic box = (-4.3737959 -2.5252101 -6.822701) to (4.3737959 2.5252101 6.822701) with tilt (2.7150345e-08 -1.7055641e-06 -8.8697299e-09) triclinic box = (-4.3737959 -2.5252101 -6.8244059) to (4.3737959 2.5252101 6.8244059) with tilt (2.7150345e-08 -1.7055641e-06 -8.8697299e-09) triclinic box = (-4.3737959 -2.5252101 -6.8244059) to (4.3737959 2.5252101 6.8244059) with tilt (2.7157129e-08 -1.7055641e-06 -8.8697299e-09) triclinic box = (-4.3737959 -2.5252101 -6.8244059) to (4.3737959 2.5252101 6.8244059) with tilt (2.7157129e-08 -1.7059903e-06 -8.8697299e-09) triclinic box = (-4.3737959 -2.5252101 -6.8244059) to (4.3737959 2.5252101 6.8244059) with tilt (2.7157129e-08 -1.7059903e-06 -8.8719462e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874285 estimated relative force accuracy = 6.8885229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0070590905 -11.291955 -6967.2079 -6965.3873 -4506.7157 -0.0088010096 0.19186715 0.0027882859 -260.39867 -6876.0996 -6874.3028 -4447.7825 -0.0086859212 0.18935815 0.0027518242 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748885 -2.5252101 -6.8244059) to (4.3748885 2.5252101 6.8244059) with tilt (2.7157129e-08 -1.7059903e-06 -8.8719462e-09) triclinic box = (-4.3748885 -2.5258409 -6.8244059) to (4.3748885 2.5258409 6.8244059) with tilt (2.7157129e-08 -1.7059903e-06 -8.8719462e-09) triclinic box = (-4.3748885 -2.5258409 -6.8261107) to (4.3748885 2.5258409 6.8261107) with tilt (2.7157129e-08 -1.7059903e-06 -8.8719462e-09) triclinic box = (-4.3748885 -2.5258409 -6.8261107) to (4.3748885 2.5258409 6.8261107) with tilt (2.7163914e-08 -1.7059903e-06 -8.8719462e-09) triclinic box = (-4.3748885 -2.5258409 -6.8261107) to (4.3748885 2.5258409 6.8261107) with tilt (2.7163914e-08 -1.7064164e-06 -8.8719462e-09) triclinic box = (-4.3748885 -2.5258409 -6.8261107) to (4.3748885 2.5258409 6.8261107) with tilt (2.7163914e-08 -1.7064164e-06 -8.8741626e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781446 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884682 estimated relative force accuracy = 6.891654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.0096090989 -11.29191 -9028.1046 -9026.291 -6330.1424 -0.01012679 0.18619539 -0.0024206922 -260.39763 -8910.0465 -8908.2566 -6247.3648 -0.0099943644 0.18376057 -0.0023890374 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759811 -2.5258409 -6.8261107) to (4.3759811 2.5258409 6.8261107) with tilt (2.7163914e-08 -1.7064164e-06 -8.8741626e-09) triclinic box = (-4.3759811 -2.5264717 -6.8261107) to (4.3759811 2.5264717 6.8261107) with tilt (2.7163914e-08 -1.7064164e-06 -8.8741626e-09) triclinic box = (-4.3759811 -2.5264717 -6.8278155) to (4.3759811 2.5264717 6.8278155) with tilt (2.7163914e-08 -1.7064164e-06 -8.8741626e-09) triclinic box = (-4.3759811 -2.5264717 -6.8278155) to (4.3759811 2.5264717 6.8278155) with tilt (2.7170698e-08 -1.7064164e-06 -8.8741626e-09) triclinic box = (-4.3759811 -2.5264717 -6.8278155) to (4.3759811 2.5264717 6.8278155) with tilt (2.7170698e-08 -1.7068426e-06 -8.8741626e-09) triclinic box = (-4.3759811 -2.5264717 -6.8278155) to (4.3759811 2.5264717 6.8278155) with tilt (2.7170698e-08 -1.7068426e-06 -8.8763789e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780293 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895092 estimated relative force accuracy = 6.8947889e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.012139464 -11.291871 -11084.247 -11082.43 -8144.5821 -0.0015435584 0.18393074 -0.0002987226 -260.39673 -10939.301 -10937.508 -8038.0775 -0.0015233737 0.18152552 -0.00029481629 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770738 -2.5264717 -6.8278155) to (4.3770738 2.5264717 6.8278155) with tilt (2.7170698e-08 -1.7068426e-06 -8.8763789e-09) triclinic box = (-4.3770738 -2.5271026 -6.8278155) to (4.3770738 2.5271026 6.8278155) with tilt (2.7170698e-08 -1.7068426e-06 -8.8763789e-09) triclinic box = (-4.3770738 -2.5271026 -6.8295203) to (4.3770738 2.5271026 6.8295203) with tilt (2.7170698e-08 -1.7068426e-06 -8.8763789e-09) triclinic box = (-4.3770738 -2.5271026 -6.8295203) to (4.3770738 2.5271026 6.8295203) with tilt (2.7177482e-08 -1.7068426e-06 -8.8763789e-09) triclinic box = (-4.3770738 -2.5271026 -6.8295203) to (4.3770738 2.5271026 6.8295203) with tilt (2.7177482e-08 -1.7072688e-06 -8.8763789e-09) triclinic box = (-4.3770738 -2.5271026 -6.8295203) to (4.3770738 2.5271026 6.8295203) with tilt (2.7177482e-08 -1.7072688e-06 -8.8785952e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077914 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905514 estimated relative force accuracy = 6.8979275e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.014665512 -11.291819 -13128.754 -13126.952 -9949.8046 -0.0075018961 0.17998647 -0.0049484068 -260.39554 -12957.072 -12955.294 -9819.6937 -0.0074037958 0.17763283 -0.0048836978 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781664 -2.5271026 -6.8295203) to (4.3781664 2.5271026 6.8295203) with tilt (2.7177482e-08 -1.7072688e-06 -8.8785952e-09) triclinic box = (-4.3781664 -2.5277334 -6.8295203) to (4.3781664 2.5277334 6.8295203) with tilt (2.7177482e-08 -1.7072688e-06 -8.8785952e-09) triclinic box = (-4.3781664 -2.5277334 -6.8312251) to (4.3781664 2.5277334 6.8312251) with tilt (2.7177482e-08 -1.7072688e-06 -8.8785952e-09) triclinic box = (-4.3781664 -2.5277334 -6.8312251) to (4.3781664 2.5277334 6.8312251) with tilt (2.7184266e-08 -1.7072688e-06 -8.8785952e-09) triclinic box = (-4.3781664 -2.5277334 -6.8312251) to (4.3781664 2.5277334 6.8312251) with tilt (2.7184266e-08 -1.707695e-06 -8.8785952e-09) triclinic box = (-4.3781664 -2.5277334 -6.8312251) to (4.3781664 2.5277334 6.8312251) with tilt (2.7184266e-08 -1.707695e-06 -8.8808115e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777988 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915948 estimated relative force accuracy = 6.9010698e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.017177885 -11.291759 -15163.303 -15161.501 -11745.963 -0.0052654762 0.17703157 0.0062799236 -260.39414 -14965.016 -14963.238 -11592.364 -0.005196621 0.17471658 0.0061978028 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379259 -2.5277334 -6.8312251) to (4.379259 2.5277334 6.8312251) with tilt (2.7184266e-08 -1.707695e-06 -8.8808115e-09) triclinic box = (-4.379259 -2.5283642 -6.8312251) to (4.379259 2.5283642 6.8312251) with tilt (2.7184266e-08 -1.707695e-06 -8.8808115e-09) triclinic box = (-4.379259 -2.5283642 -6.83293) to (4.379259 2.5283642 6.83293) with tilt (2.7184266e-08 -1.707695e-06 -8.8808115e-09) triclinic box = (-4.379259 -2.5283642 -6.83293) to (4.379259 2.5283642 6.83293) with tilt (2.719105e-08 -1.707695e-06 -8.8808115e-09) triclinic box = (-4.379259 -2.5283642 -6.83293) to (4.379259 2.5283642 6.83293) with tilt (2.719105e-08 -1.7081212e-06 -8.8808115e-09) triclinic box = (-4.379259 -2.5283642 -6.83293) to (4.379259 2.5283642 6.83293) with tilt (2.719105e-08 -1.7081212e-06 -8.8830279e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776836 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926395 estimated relative force accuracy = 6.9042158e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.019676396 -11.291683 -17187.086 -17185.286 -13531.214 -0.004065319 0.17632324 0.005227534 -260.39239 -16962.335 -16960.559 -13354.27 -0.004012158 0.17401751 0.0051591749 Loop time of 9.52e-07 on 1 procs for 0 steps with 60 atoms 840.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803517 -2.5283642 -6.83293) to (4.3803517 2.5283642 6.83293) with tilt (2.719105e-08 -1.7081212e-06 -8.8830279e-09) triclinic box = (-4.3803517 -2.5289951 -6.83293) to (4.3803517 2.5289951 6.83293) with tilt (2.719105e-08 -1.7081212e-06 -8.8830279e-09) triclinic box = (-4.3803517 -2.5289951 -6.8346348) to (4.3803517 2.5289951 6.8346348) with tilt (2.719105e-08 -1.7081212e-06 -8.8830279e-09) triclinic box = (-4.3803517 -2.5289951 -6.8346348) to (4.3803517 2.5289951 6.8346348) with tilt (2.7197835e-08 -1.7081212e-06 -8.8830279e-09) triclinic box = (-4.3803517 -2.5289951 -6.8346348) to (4.3803517 2.5289951 6.8346348) with tilt (2.7197835e-08 -1.7085473e-06 -8.8830279e-09) triclinic box = (-4.3803517 -2.5289951 -6.8346348) to (4.3803517 2.5289951 6.8346348) with tilt (2.7197835e-08 -1.7085473e-06 -8.8852442e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775683 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936854 estimated relative force accuracy = 6.9073655e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.022165726 -11.291597 -19196.016 -19194.207 -15308.579 0.00051485976 0.17505444 -0.00071763196 -260.39042 -18944.994 -18943.209 -15108.393 0.00050812707 0.1727653 -0.00070824768 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814443 -2.5289951 -6.8346348) to (4.3814443 2.5289951 6.8346348) with tilt (2.7197835e-08 -1.7085473e-06 -8.8852442e-09) triclinic box = (-4.3814443 -2.5296259 -6.8346348) to (4.3814443 2.5296259 6.8346348) with tilt (2.7197835e-08 -1.7085473e-06 -8.8852442e-09) triclinic box = (-4.3814443 -2.5296259 -6.8363396) to (4.3814443 2.5296259 6.8363396) with tilt (2.7197835e-08 -1.7085473e-06 -8.8852442e-09) triclinic box = (-4.3814443 -2.5296259 -6.8363396) to (4.3814443 2.5296259 6.8363396) with tilt (2.7204619e-08 -1.7085473e-06 -8.8852442e-09) triclinic box = (-4.3814443 -2.5296259 -6.8363396) to (4.3814443 2.5296259 6.8363396) with tilt (2.7204619e-08 -1.7089735e-06 -8.8852442e-09) triclinic box = (-4.3814443 -2.5296259 -6.8363396) to (4.3814443 2.5296259 6.8363396) with tilt (2.7204619e-08 -1.7089735e-06 -8.8874605e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578858 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026571952 estimated relative force accuracy = 8.0020645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.024651611 -11.291506 -21197.727 -21195.947 -17076.539 -0.0026500273 0.17461887 -0.0025248221 -260.38833 -20920.53 -20918.773 -16853.234 -0.0026153736 0.17233543 -0.0024918057 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825369 -2.5296259 -6.8363396) to (4.3825369 2.5296259 6.8363396) with tilt (2.7204619e-08 -1.7089735e-06 -8.8874605e-09) triclinic box = (-4.3825369 -2.5302567 -6.8363396) to (4.3825369 2.5302567 6.8363396) with tilt (2.7204619e-08 -1.7089735e-06 -8.8874605e-09) triclinic box = (-4.3825369 -2.5302567 -6.8380444) to (4.3825369 2.5302567 6.8380444) with tilt (2.7204619e-08 -1.7089735e-06 -8.8874605e-09) triclinic box = (-4.3825369 -2.5302567 -6.8380444) to (4.3825369 2.5302567 6.8380444) with tilt (2.7211403e-08 -1.7089735e-06 -8.8874605e-09) triclinic box = (-4.3825369 -2.5302567 -6.8380444) to (4.3825369 2.5302567 6.8380444) with tilt (2.7211403e-08 -1.7093997e-06 -8.8874605e-09) triclinic box = (-4.3825369 -2.5302567 -6.8380444) to (4.3825369 2.5302567 6.8380444) with tilt (2.7211403e-08 -1.7093997e-06 -8.8896768e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773379 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957809 estimated relative force accuracy = 6.913676e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.027120088 -11.291409 -23191.068 -23189.294 -18835.512 -0.0013430522 0.16814626 -0.0017905449 -260.38607 -22887.805 -22886.054 -18589.205 -0.0013254895 0.16594746 -0.0017671304 Loop time of 9.61e-07 on 1 procs for 0 steps with 60 atoms 208.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.61e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836295 -2.5302567 -6.8380444) to (4.3836295 2.5302567 6.8380444) with tilt (2.7211403e-08 -1.7093997e-06 -8.8896768e-09) triclinic box = (-4.3836295 -2.5308876 -6.8380444) to (4.3836295 2.5308876 6.8380444) with tilt (2.7211403e-08 -1.7093997e-06 -8.8896768e-09) triclinic box = (-4.3836295 -2.5308876 -6.8397493) to (4.3836295 2.5308876 6.8397493) with tilt (2.7211403e-08 -1.7093997e-06 -8.8896768e-09) triclinic box = (-4.3836295 -2.5308876 -6.8397493) to (4.3836295 2.5308876 6.8397493) with tilt (2.7218187e-08 -1.7093997e-06 -8.8896768e-09) triclinic box = (-4.3836295 -2.5308876 -6.8397493) to (4.3836295 2.5308876 6.8397493) with tilt (2.7218187e-08 -1.7098259e-06 -8.8896768e-09) triclinic box = (-4.3836295 -2.5308876 -6.8397493) to (4.3836295 2.5308876 6.8397493) with tilt (2.7218187e-08 -1.7098259e-06 -8.8918932e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772227 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968305 estimated relative force accuracy = 6.9168368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.02957664 -11.291296 -25173.279 -25171.486 -20584.054 0.0019980075 0.16711314 0.0019604063 -260.38346 -24844.094 -24842.325 -20314.881 0.00197188 0.16492785 0.0019347706 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847222 -2.5308876 -6.8397493) to (4.3847222 2.5308876 6.8397493) with tilt (2.7218187e-08 -1.7098259e-06 -8.8918932e-09) triclinic box = (-4.3847222 -2.5315184 -6.8397493) to (4.3847222 2.5315184 6.8397493) with tilt (2.7218187e-08 -1.7098259e-06 -8.8918932e-09) triclinic box = (-4.3847222 -2.5315184 -6.8414541) to (4.3847222 2.5315184 6.8414541) with tilt (2.7218187e-08 -1.7098259e-06 -8.8918932e-09) triclinic box = (-4.3847222 -2.5315184 -6.8414541) to (4.3847222 2.5315184 6.8414541) with tilt (2.7224971e-08 -1.7098259e-06 -8.8918932e-09) triclinic box = (-4.3847222 -2.5315184 -6.8414541) to (4.3847222 2.5315184 6.8414541) with tilt (2.7224971e-08 -1.710252e-06 -8.8918932e-09) triclinic box = (-4.3847222 -2.5315184 -6.8414541) to (4.3847222 2.5315184 6.8414541) with tilt (2.7224971e-08 -1.710252e-06 -8.8941095e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771075 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978813 estimated relative force accuracy = 6.9200012e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.032030479 -11.291187 -27145.858 -27144.094 -22325.659 -0.0036961066 0.16839951 0.0045447388 -260.38096 -26790.879 -26789.138 -22033.713 -0.0036477736 0.1661974 0.0044853085 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858148 -2.5315184 -6.8414541) to (4.3858148 2.5315184 6.8414541) with tilt (2.7224971e-08 -1.710252e-06 -8.8941095e-09) triclinic box = (-4.3858148 -2.5321492 -6.8414541) to (4.3858148 2.5321492 6.8414541) with tilt (2.7224971e-08 -1.710252e-06 -8.8941095e-09) triclinic box = (-4.3858148 -2.5321492 -6.8431589) to (4.3858148 2.5321492 6.8431589) with tilt (2.7224971e-08 -1.710252e-06 -8.8941095e-09) triclinic box = (-4.3858148 -2.5321492 -6.8431589) to (4.3858148 2.5321492 6.8431589) with tilt (2.7231756e-08 -1.710252e-06 -8.8941095e-09) triclinic box = (-4.3858148 -2.5321492 -6.8431589) to (4.3858148 2.5321492 6.8431589) with tilt (2.7231756e-08 -1.7106782e-06 -8.8941095e-09) triclinic box = (-4.3858148 -2.5321492 -6.8431589) to (4.3858148 2.5321492 6.8431589) with tilt (2.7231756e-08 -1.7106782e-06 -8.8963258e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769923 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989333 estimated relative force accuracy = 6.9231694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.03447111 -11.291058 -29107.093 -29105.322 -24057.35 -0.0035002247 0.16810273 0.001344549 -260.37799 -28726.468 -28724.719 -23742.758 -0.0034544532 0.1659045 0.0013269667 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869074 -2.5321492 -6.8431589) to (4.3869074 2.5321492 6.8431589) with tilt (2.7231756e-08 -1.7106782e-06 -8.8963258e-09) triclinic box = (-4.3869074 -2.53278 -6.8431589) to (4.3869074 2.53278 6.8431589) with tilt (2.7231756e-08 -1.7106782e-06 -8.8963258e-09) triclinic box = (-4.3869074 -2.53278 -6.8448637) to (4.3869074 2.53278 6.8448637) with tilt (2.7231756e-08 -1.7106782e-06 -8.8963258e-09) triclinic box = (-4.3869074 -2.53278 -6.8448637) to (4.3869074 2.53278 6.8448637) with tilt (2.723854e-08 -1.7106782e-06 -8.8963258e-09) triclinic box = (-4.3869074 -2.53278 -6.8448637) to (4.3869074 2.53278 6.8448637) with tilt (2.723854e-08 -1.7111044e-06 -8.8963258e-09) triclinic box = (-4.3869074 -2.53278 -6.8448637) to (4.3869074 2.53278 6.8448637) with tilt (2.723854e-08 -1.7111044e-06 -8.8985421e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768771 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999866 estimated relative force accuracy = 6.9263413e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.036896386 -11.29092 -31058.235 -31056.451 -25778.76 -0.0045711618 0.16292901 0.0090554241 -260.37481 -30652.095 -30650.334 -25441.658 -0.0045113859 0.16079843 0.0089370088 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3880001 -2.53278 -6.8448637) to (4.3880001 2.53278 6.8448637) with tilt (2.723854e-08 -1.7111044e-06 -8.8985421e-09) triclinic box = (-4.3880001 -2.5334109 -6.8448637) to (4.3880001 2.5334109 6.8448637) with tilt (2.723854e-08 -1.7111044e-06 -8.8985421e-09) triclinic box = (-4.3880001 -2.5334109 -6.8465686) to (4.3880001 2.5334109 6.8465686) with tilt (2.723854e-08 -1.7111044e-06 -8.8985421e-09) triclinic box = (-4.3880001 -2.5334109 -6.8465686) to (4.3880001 2.5334109 6.8465686) with tilt (2.7245324e-08 -1.7111044e-06 -8.8985421e-09) triclinic box = (-4.3880001 -2.5334109 -6.8465686) to (4.3880001 2.5334109 6.8465686) with tilt (2.7245324e-08 -1.7115306e-06 -8.8985421e-09) triclinic box = (-4.3880001 -2.5334109 -6.8465686) to (4.3880001 2.5334109 6.8465686) with tilt (2.7245324e-08 -1.7115306e-06 -8.9007585e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767619 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010411 estimated relative force accuracy = 6.9295168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.039316199 -11.29078 -33000.854 -32999.078 -27492.697 -0.0034480307 0.1613347 0.0066284313 -260.37158 -32569.311 -32567.557 -27133.182 -0.0034029417 0.15922497 0.006541753 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890927 -2.5334109 -6.8465686) to (4.3890927 2.5334109 6.8465686) with tilt (2.7245324e-08 -1.7115306e-06 -8.9007585e-09) triclinic box = (-4.3890927 -2.5340417 -6.8465686) to (4.3890927 2.5340417 6.8465686) with tilt (2.7245324e-08 -1.7115306e-06 -8.9007585e-09) triclinic box = (-4.3890927 -2.5340417 -6.8482734) to (4.3890927 2.5340417 6.8482734) with tilt (2.7245324e-08 -1.7115306e-06 -8.9007585e-09) triclinic box = (-4.3890927 -2.5340417 -6.8482734) to (4.3890927 2.5340417 6.8482734) with tilt (2.7252108e-08 -1.7115306e-06 -8.9007585e-09) triclinic box = (-4.3890927 -2.5340417 -6.8482734) to (4.3890927 2.5340417 6.8482734) with tilt (2.7252108e-08 -1.7119568e-06 -8.9007585e-09) triclinic box = (-4.3890927 -2.5340417 -6.8482734) to (4.3890927 2.5340417 6.8482734) with tilt (2.7252108e-08 -1.7119568e-06 -8.9029748e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766467 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020968 estimated relative force accuracy = 6.9326961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.041728488 -11.290631 -34931.906 -34930.131 -29197.584 -0.0088573538 0.16446241 -0.00090303084 -260.36813 -34475.111 -34473.359 -28815.775 -0.0087415286 0.16231178 -0.00089122214 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901853 -2.5340417 -6.8482734) to (4.3901853 2.5340417 6.8482734) with tilt (2.7252108e-08 -1.7119568e-06 -8.9029748e-09) triclinic box = (-4.3901853 -2.5346725 -6.8482734) to (4.3901853 2.5346725 6.8482734) with tilt (2.7252108e-08 -1.7119568e-06 -8.9029748e-09) triclinic box = (-4.3901853 -2.5346725 -6.8499782) to (4.3901853 2.5346725 6.8499782) with tilt (2.7252108e-08 -1.7119568e-06 -8.9029748e-09) triclinic box = (-4.3901853 -2.5346725 -6.8499782) to (4.3901853 2.5346725 6.8499782) with tilt (2.7258892e-08 -1.7119568e-06 -8.9029748e-09) triclinic box = (-4.3901853 -2.5346725 -6.8499782) to (4.3901853 2.5346725 6.8499782) with tilt (2.7258892e-08 -1.7123829e-06 -8.9029748e-09) triclinic box = (-4.3901853 -2.5346725 -6.8499782) to (4.3901853 2.5346725 6.8499782) with tilt (2.7258892e-08 -1.7123829e-06 -8.9051911e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765316 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031537 estimated relative force accuracy = 6.935879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.044127259 -11.290467 -36852.699 -36850.938 -30893.34 -0.0026616149 0.15942808 0.00061737427 -260.36435 -36370.787 -36369.048 -30489.356 -0.0026268097 0.15734328 0.00060930103 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912779 -2.5346725 -6.8499782) to (4.3912779 2.5346725 6.8499782) with tilt (2.7258892e-08 -1.7123829e-06 -8.9051911e-09) triclinic box = (-4.3912779 -2.5353034 -6.8499782) to (4.3912779 2.5353034 6.8499782) with tilt (2.7258892e-08 -1.7123829e-06 -8.9051911e-09) triclinic box = (-4.3912779 -2.5353034 -6.851683) to (4.3912779 2.5353034 6.851683) with tilt (2.7258892e-08 -1.7123829e-06 -8.9051911e-09) triclinic box = (-4.3912779 -2.5353034 -6.851683) to (4.3912779 2.5353034 6.851683) with tilt (2.7265677e-08 -1.7123829e-06 -8.9051911e-09) triclinic box = (-4.3912779 -2.5353034 -6.851683) to (4.3912779 2.5353034 6.851683) with tilt (2.7265677e-08 -1.7128091e-06 -8.9051911e-09) triclinic box = (-4.3912779 -2.5353034 -6.851683) to (4.3912779 2.5353034 6.851683) with tilt (2.7265677e-08 -1.7128091e-06 -8.9074074e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764164 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042119 estimated relative force accuracy = 6.9390656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.046511984 -11.2903 -38765.013 -38763.242 -32580.313 -0.0048094747 0.15232552 -0.0015525205 -260.36051 -38258.093 -38256.346 -32154.268 -0.0047465825 0.1503336 -0.0015322186 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923706 -2.5353034 -6.851683) to (4.3923706 2.5353034 6.851683) with tilt (2.7265677e-08 -1.7128091e-06 -8.9074074e-09) triclinic box = (-4.3923706 -2.5359342 -6.851683) to (4.3923706 2.5359342 6.851683) with tilt (2.7265677e-08 -1.7128091e-06 -8.9074074e-09) triclinic box = (-4.3923706 -2.5359342 -6.8533878) to (4.3923706 2.5359342 6.8533878) with tilt (2.7265677e-08 -1.7128091e-06 -8.9074074e-09) triclinic box = (-4.3923706 -2.5359342 -6.8533878) to (4.3923706 2.5359342 6.8533878) with tilt (2.7272461e-08 -1.7128091e-06 -8.9074074e-09) triclinic box = (-4.3923706 -2.5359342 -6.8533878) to (4.3923706 2.5359342 6.8533878) with tilt (2.7272461e-08 -1.7132353e-06 -8.9074074e-09) triclinic box = (-4.3923706 -2.5359342 -6.8533878) to (4.3923706 2.5359342 6.8533878) with tilt (2.7272461e-08 -1.7132353e-06 -8.9096238e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763013 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052713 estimated relative force accuracy = 6.9422559e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 363 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0.048895528 -11.29012 -40666.403 -40664.639 -34257.736 -0.0042336302 0.15686011 0.00089836044 -260.35635 -40134.619 -40132.878 -33809.756 -0.0041782681 0.1548089 0.00088661282 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 127.08443840635491995 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370518 -2.5359342 -6.8533878) to (4.370518 2.5359342 6.8533878) with tilt (2.7272461e-08 -1.7132353e-06 -8.9096238e-09) triclinic box = (-4.370518 -2.5233176 -6.8533878) to (4.370518 2.5233176 6.8533878) with tilt (2.7272461e-08 -1.7132353e-06 -8.9096238e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7272461e-08 -1.7132353e-06 -8.9096238e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7132353e-06 -8.9096238e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.9096238e-09) triclinic box = (-4.370518 -2.5233176 -6.8192914) to (4.370518 2.5233176 6.8192914) with tilt (2.7136777e-08 -1.7047117e-06 -8.8652973e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786056 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843166 estimated relative force accuracy = 6.8791515e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 363 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 363 0 -11.292 -704.91429 -703.08786 1021.6972 -0.0063102226 0.18861925 -0.0019641704 -260.3997 -695.69631 -693.89377 1008.3368 -0.0062277055 0.18615273 -0.0019384854 365 0 -11.292 -704.34428 -702.50175 1021.3508 0.0045011705 0.19286547 0.0051737476 -260.39971 -695.13375 -693.31532 1007.9949 0.0044423099 0.19034342 0.0051060919 Loop time of 0.0523773 on 1 procs for 2 steps with 60 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 = -260.399704833313 -260.399705186083 -260.399705186083 Force two-norm initial, final = 12.353398 12.346308 Force max component initial, final = 8.8473976 8.8443956 Final line search alpha, max atom move = 2.7603992e-09 2.4414063e-08 Iterations, force evaluations = 2 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016843 | 0.016843 | 0.016843 | 0.0 | 32.16 Bond | 5.239e-06 | 5.239e-06 | 5.239e-06 | 0.0 | 0.01 Kspace | 0.012289 | 0.012289 | 0.012289 | 0.0 | 23.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003887 | 0.0003887 | 0.0003887 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.826e-06 | 8.826e-06 | 8.826e-06 | 0.0 | 0.02 Other | | 0.02284 | | | 43.61 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786057 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843163 estimated relative force accuracy = 6.8791507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 365 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 365 0.0019947627 -11.292 -704.34428 -702.50176 1021.3508 0.0045011706 0.19286548 0.0051737453 -260.39971 -695.13376 -693.31533 1007.9949 0.00444231 0.19034343 0.0051060896 369 0.001992589 -11.292 -704.49142 -702.65828 1021.4477 -0.0053611012 0.19461536 -0.0014500039 -260.3997 -695.27898 -693.46981 1008.0905 -0.0052909955 0.19207043 -0.0014310425 Loop time of 0.00730861 on 1 procs for 4 steps with 60 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 = -260.399705186092 -260.399704867685 -260.399704249708 Force two-norm initial, final = 0.23103483 0.23059724 Force max component initial, final = 0.04600032 0.045950194 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004143 | 0.004143 | 0.004143 | 0.0 | 56.69 Bond | 1.403e-06 | 1.403e-06 | 1.403e-06 | 0.0 | 0.02 Kspace | 0.0030287 | 0.0030287 | 0.0030287 | 0.0 | 41.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.63e-05 | 9.63e-05 | 9.63e-05 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.917e-05 | | | 0.54 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 13 =========================== Changing box ... triclinic box = (-4.3486648 -2.5233173 -6.8192927) to (4.3486648 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.3486648 -2.5107007 -6.8192927) to (4.3486648 2.5107007 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.3486648 -2.5107007 -6.7851963) to (4.3486648 2.5107007 6.7851963) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.3486648 -2.5107007 -6.7851963) to (4.3486648 2.5107007 6.7851963) with tilt (2.6982921e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.3486648 -2.5107007 -6.7851963) to (4.3486648 2.5107007 6.7851963) with tilt (2.6982921e-08 -1.6959872e-06 -8.8659984e-09) triclinic box = (-4.3486648 -2.5107007 -6.7851963) to (4.3486648 2.5107007 6.7851963) with tilt (2.6982921e-08 -1.6959872e-06 -8.8216684e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809128 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638544 estimated relative force accuracy = 6.8175301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.054478193 -11.290072 43605.092 43606.998 40145.575 -0.0060393434 0.23075632 -0.00057136428 -260.35525 43034.88 43036.761 39620.602 -0.0059603685 0.22773879 -0.0005638927 Loop time of 8.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497574 -2.5107007 -6.7851963) to (4.3497574 2.5107007 6.7851963) with tilt (2.6982921e-08 -1.6959872e-06 -8.8216684e-09) triclinic box = (-4.3497574 -2.5113315 -6.7851963) to (4.3497574 2.5113315 6.7851963) with tilt (2.6982921e-08 -1.6959872e-06 -8.8216684e-09) triclinic box = (-4.3497574 -2.5113315 -6.7869011) to (4.3497574 2.5113315 6.7869011) with tilt (2.6982921e-08 -1.6959872e-06 -8.8216684e-09) triclinic box = (-4.3497574 -2.5113315 -6.7869011) to (4.3497574 2.5113315 6.7869011) with tilt (2.6989701e-08 -1.6959872e-06 -8.8216684e-09) triclinic box = (-4.3497574 -2.5113315 -6.7869011) to (4.3497574 2.5113315 6.7869011) with tilt (2.6989701e-08 -1.6964133e-06 -8.8216684e-09) triclinic box = (-4.3497574 -2.5113315 -6.7869011) to (4.3497574 2.5113315 6.7869011) with tilt (2.6989701e-08 -1.6964133e-06 -8.8238849e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807973 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648657 estimated relative force accuracy = 6.8205758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.05167942 -11.290267 41279.462 41281.34 38092.714 -0.0075214109 0.23285161 0.014728265 -260.35974 40739.661 40741.515 37594.585 -0.0074230554 0.22980667 0.014535667 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508501 -2.5113315 -6.7869011) to (4.3508501 2.5113315 6.7869011) with tilt (2.6989701e-08 -1.6964133e-06 -8.8238849e-09) triclinic box = (-4.3508501 -2.5119623 -6.7869011) to (4.3508501 2.5119623 6.7869011) with tilt (2.6989701e-08 -1.6964133e-06 -8.8238849e-09) triclinic box = (-4.3508501 -2.5119623 -6.7886059) to (4.3508501 2.5119623 6.7886059) with tilt (2.6989701e-08 -1.6964133e-06 -8.8238849e-09) triclinic box = (-4.3508501 -2.5119623 -6.7886059) to (4.3508501 2.5119623 6.7886059) with tilt (2.699648e-08 -1.6964133e-06 -8.8238849e-09) triclinic box = (-4.3508501 -2.5119623 -6.7886059) to (4.3508501 2.5119623 6.7886059) with tilt (2.699648e-08 -1.6968394e-06 -8.8238849e-09) triclinic box = (-4.3508501 -2.5119623 -6.7886059) to (4.3508501 2.5119623 6.7886059) with tilt (2.699648e-08 -1.6968394e-06 -8.8261014e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806819 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658783 estimated relative force accuracy = 6.8236251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.048898167 -11.290443 38966.642 38968.554 36050.812 -0.0085304282 0.23534805 -0.0058019655 -260.36381 38457.086 38458.972 35579.385 -0.0084188781 0.23227046 -0.0057260947 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519427 -2.5119623 -6.7886059) to (4.3519427 2.5119623 6.7886059) with tilt (2.699648e-08 -1.6968394e-06 -8.8261014e-09) triclinic box = (-4.3519427 -2.5125932 -6.7886059) to (4.3519427 2.5125932 6.7886059) with tilt (2.699648e-08 -1.6968394e-06 -8.8261014e-09) triclinic box = (-4.3519427 -2.5125932 -6.7903107) to (4.3519427 2.5125932 6.7903107) with tilt (2.699648e-08 -1.6968394e-06 -8.8261014e-09) triclinic box = (-4.3519427 -2.5125932 -6.7903107) to (4.3519427 2.5125932 6.7903107) with tilt (2.700326e-08 -1.6968394e-06 -8.8261014e-09) triclinic box = (-4.3519427 -2.5125932 -6.7903107) to (4.3519427 2.5125932 6.7903107) with tilt (2.700326e-08 -1.6972656e-06 -8.8261014e-09) triclinic box = (-4.3519427 -2.5125932 -6.7903107) to (4.3519427 2.5125932 6.7903107) with tilt (2.700326e-08 -1.6972656e-06 -8.8283179e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805665 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668921 estimated relative force accuracy = 6.8266782e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.046119578 -11.290615 36664.965 36666.863 34017.793 0.0023313589 0.23662278 0.002776287 -260.36777 36185.507 36187.38 33572.951 0.0023008723 0.23352852 0.0027399823 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530353 -2.5125932 -6.7903107) to (4.3530353 2.5125932 6.7903107) with tilt (2.700326e-08 -1.6972656e-06 -8.8283179e-09) triclinic box = (-4.3530353 -2.513224 -6.7903107) to (4.3530353 2.513224 6.7903107) with tilt (2.700326e-08 -1.6972656e-06 -8.8283179e-09) triclinic box = (-4.3530353 -2.513224 -6.7920155) to (4.3530353 2.513224 6.7920155) with tilt (2.700326e-08 -1.6972656e-06 -8.8283179e-09) triclinic box = (-4.3530353 -2.513224 -6.7920155) to (4.3530353 2.513224 6.7920155) with tilt (2.701004e-08 -1.6972656e-06 -8.8283179e-09) triclinic box = (-4.3530353 -2.513224 -6.7920155) to (4.3530353 2.513224 6.7920155) with tilt (2.701004e-08 -1.6976917e-06 -8.8283179e-09) triclinic box = (-4.3530353 -2.513224 -6.7920155) to (4.3530353 2.513224 6.7920155) with tilt (2.701004e-08 -1.6976917e-06 -8.8305344e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804511 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679072 estimated relative force accuracy = 6.8297351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.043352522 -11.290781 34374.82 34376.714 31996.139 -0.0098856512 0.23185327 -0.0020434169 -260.3716 33925.31 33927.179 31577.734 -0.0097563792 0.22882139 -0.0020166956 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.354128 -2.513224 -6.7920155) to (4.354128 2.513224 6.7920155) with tilt (2.701004e-08 -1.6976917e-06 -8.8305344e-09) triclinic box = (-4.354128 -2.5138548 -6.7920155) to (4.354128 2.5138548 6.7920155) with tilt (2.701004e-08 -1.6976917e-06 -8.8305344e-09) triclinic box = (-4.354128 -2.5138548 -6.7937204) to (4.354128 2.5138548 6.7937204) with tilt (2.701004e-08 -1.6976917e-06 -8.8305344e-09) triclinic box = (-4.354128 -2.5138548 -6.7937204) to (4.354128 2.5138548 6.7937204) with tilt (2.7016819e-08 -1.6976917e-06 -8.8305344e-09) triclinic box = (-4.354128 -2.5138548 -6.7937204) to (4.354128 2.5138548 6.7937204) with tilt (2.7016819e-08 -1.6981178e-06 -8.8305344e-09) triclinic box = (-4.354128 -2.5138548 -6.7937204) to (4.354128 2.5138548 6.7937204) with tilt (2.7016819e-08 -1.6981178e-06 -8.8327509e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803357 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689235 estimated relative force accuracy = 6.8327956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.040602259 -11.290931 32096.568 32098.447 29985.204 -0.0091332116 0.22657907 -0.0010583207 -260.37506 31676.85 31678.704 29593.095 -0.009013779 0.22361616 -0.0010444814 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552206 -2.5138548 -6.7937204) to (4.3552206 2.5138548 6.7937204) with tilt (2.7016819e-08 -1.6981178e-06 -8.8327509e-09) triclinic box = (-4.3552206 -2.5144857 -6.7937204) to (4.3552206 2.5144857 6.7937204) with tilt (2.7016819e-08 -1.6981178e-06 -8.8327509e-09) triclinic box = (-4.3552206 -2.5144857 -6.7954252) to (4.3552206 2.5144857 6.7954252) with tilt (2.7016819e-08 -1.6981178e-06 -8.8327509e-09) triclinic box = (-4.3552206 -2.5144857 -6.7954252) to (4.3552206 2.5144857 6.7954252) with tilt (2.7023599e-08 -1.6981178e-06 -8.8327509e-09) triclinic box = (-4.3552206 -2.5144857 -6.7954252) to (4.3552206 2.5144857 6.7954252) with tilt (2.7023599e-08 -1.698544e-06 -8.8327509e-09) triclinic box = (-4.3552206 -2.5144857 -6.7954252) to (4.3552206 2.5144857 6.7954252) with tilt (2.7023599e-08 -1.698544e-06 -8.8349674e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802204 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002269941 estimated relative force accuracy = 6.8358599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.037861172 -11.291071 29829.967 29831.85 27983.262 -0.0089719619 0.21325317 0.00209612 -260.37828 29439.889 29441.747 27617.332 -0.0088546379 0.21046451 0.0020687096 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563132 -2.5144857 -6.7954252) to (4.3563132 2.5144857 6.7954252) with tilt (2.7023599e-08 -1.698544e-06 -8.8349674e-09) triclinic box = (-4.3563132 -2.5151165 -6.7954252) to (4.3563132 2.5151165 6.7954252) with tilt (2.7023599e-08 -1.698544e-06 -8.8349674e-09) triclinic box = (-4.3563132 -2.5151165 -6.79713) to (4.3563132 2.5151165 6.79713) with tilt (2.7023599e-08 -1.698544e-06 -8.8349674e-09) triclinic box = (-4.3563132 -2.5151165 -6.79713) to (4.3563132 2.5151165 6.79713) with tilt (2.7030379e-08 -1.698544e-06 -8.8349674e-09) triclinic box = (-4.3563132 -2.5151165 -6.79713) to (4.3563132 2.5151165 6.79713) with tilt (2.7030379e-08 -1.6989701e-06 -8.8349674e-09) triclinic box = (-4.3563132 -2.5151165 -6.79713) to (4.3563132 2.5151165 6.79713) with tilt (2.7030379e-08 -1.6989701e-06 -8.8371839e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080105 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709598 estimated relative force accuracy = 6.8389279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.03512961 -11.291202 27575.285 27577.161 25992.846 -0.0061764611 0.22372441 0.0054670968 -260.38131 27214.691 27216.542 25652.944 -0.0060956931 0.22079883 0.005395605 Loop time of 1.072e-06 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574058 -2.5151165 -6.79713) to (4.3574058 2.5151165 6.79713) with tilt (2.7030379e-08 -1.6989701e-06 -8.8371839e-09) triclinic box = (-4.3574058 -2.5157473 -6.79713) to (4.3574058 2.5157473 6.79713) with tilt (2.7030379e-08 -1.6989701e-06 -8.8371839e-09) triclinic box = (-4.3574058 -2.5157473 -6.7988348) to (4.3574058 2.5157473 6.7988348) with tilt (2.7030379e-08 -1.6989701e-06 -8.8371839e-09) triclinic box = (-4.3574058 -2.5157473 -6.7988348) to (4.3574058 2.5157473 6.7988348) with tilt (2.7037158e-08 -1.6989701e-06 -8.8371839e-09) triclinic box = (-4.3574058 -2.5157473 -6.7988348) to (4.3574058 2.5157473 6.7988348) with tilt (2.7037158e-08 -1.6993962e-06 -8.8371839e-09) triclinic box = (-4.3574058 -2.5157473 -6.7988348) to (4.3574058 2.5157473 6.7988348) with tilt (2.7037158e-08 -1.6993962e-06 -8.8394004e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799896 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719798 estimated relative force accuracy = 6.8419997e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.03240807 -11.291319 25334.169 25336.016 24012.524 -0.0032063278 0.21318998 0.0011688298 -260.38401 25002.881 25004.703 23698.519 -0.0031643995 0.21040215 0.0011535453 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584985 -2.5157473 -6.7988348) to (4.3584985 2.5157473 6.7988348) with tilt (2.7037158e-08 -1.6993962e-06 -8.8394004e-09) triclinic box = (-4.3584985 -2.5163781 -6.7988348) to (4.3584985 2.5163781 6.7988348) with tilt (2.7037158e-08 -1.6993962e-06 -8.8394004e-09) triclinic box = (-4.3584985 -2.5163781 -6.8005397) to (4.3584985 2.5163781 6.8005397) with tilt (2.7037158e-08 -1.6993962e-06 -8.8394004e-09) triclinic box = (-4.3584985 -2.5163781 -6.8005397) to (4.3584985 2.5163781 6.8005397) with tilt (2.7043938e-08 -1.6993962e-06 -8.8394004e-09) triclinic box = (-4.3584985 -2.5163781 -6.8005397) to (4.3584985 2.5163781 6.8005397) with tilt (2.7043938e-08 -1.6998223e-06 -8.8394004e-09) triclinic box = (-4.3584985 -2.5163781 -6.8005397) to (4.3584985 2.5163781 6.8005397) with tilt (2.7043938e-08 -1.6998223e-06 -8.8416169e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798742 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002273001 estimated relative force accuracy = 6.8450751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.029702765 -11.291429 23102.113 23103.992 22042.063 -0.0074278172 0.22144622 0.0039499413 -260.38655 22800.013 22801.867 21753.825 -0.0073306856 0.21855043 0.0038982889 Loop time of 8.62e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595911 -2.5163781 -6.8005397) to (4.3595911 2.5163781 6.8005397) with tilt (2.7043938e-08 -1.6998223e-06 -8.8416169e-09) triclinic box = (-4.3595911 -2.517009 -6.8005397) to (4.3595911 2.517009 6.8005397) with tilt (2.7043938e-08 -1.6998223e-06 -8.8416169e-09) triclinic box = (-4.3595911 -2.517009 -6.8022445) to (4.3595911 2.517009 6.8022445) with tilt (2.7043938e-08 -1.6998223e-06 -8.8416169e-09) triclinic box = (-4.3595911 -2.517009 -6.8022445) to (4.3595911 2.517009 6.8022445) with tilt (2.7050717e-08 -1.6998223e-06 -8.8416169e-09) triclinic box = (-4.3595911 -2.517009 -6.8022445) to (4.3595911 2.517009 6.8022445) with tilt (2.7050717e-08 -1.7002485e-06 -8.8416169e-09) triclinic box = (-4.3595911 -2.517009 -6.8022445) to (4.3595911 2.517009 6.8022445) with tilt (2.7050717e-08 -1.7002485e-06 -8.8438334e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797589 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740235 estimated relative force accuracy = 6.8481543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.027008266 -11.291526 20881.714 20883.558 20081.381 -0.0059913861 0.21933491 0.0028503505 -260.38877 20608.65 20610.47 19818.782 -0.0059130383 0.21646673 0.0028130772 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606837 -2.517009 -6.8022445) to (4.3606837 2.517009 6.8022445) with tilt (2.7050717e-08 -1.7002485e-06 -8.8438334e-09) triclinic box = (-4.3606837 -2.5176398 -6.8022445) to (4.3606837 2.5176398 6.8022445) with tilt (2.7050717e-08 -1.7002485e-06 -8.8438334e-09) triclinic box = (-4.3606837 -2.5176398 -6.8039493) to (4.3606837 2.5176398 6.8039493) with tilt (2.7050717e-08 -1.7002485e-06 -8.8438334e-09) triclinic box = (-4.3606837 -2.5176398 -6.8039493) to (4.3606837 2.5176398 6.8039493) with tilt (2.7057497e-08 -1.7002485e-06 -8.8438334e-09) triclinic box = (-4.3606837 -2.5176398 -6.8039493) to (4.3606837 2.5176398 6.8039493) with tilt (2.7057497e-08 -1.7006746e-06 -8.8438334e-09) triclinic box = (-4.3606837 -2.5176398 -6.8039493) to (4.3606837 2.5176398 6.8039493) with tilt (2.7057497e-08 -1.7006746e-06 -8.8460499e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796435 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750473 estimated relative force accuracy = 6.8512372e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.024325078 -11.291619 18673.948 18675.809 18133.448 -0.011869137 0.21345168 -0.0037749243 -260.39091 18429.753 18431.59 17896.322 -0.011713928 0.21066043 -0.0037255606 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617764 -2.5176398 -6.8039493) to (4.3617764 2.5176398 6.8039493) with tilt (2.7057497e-08 -1.7006746e-06 -8.8460499e-09) triclinic box = (-4.3617764 -2.5182706 -6.8039493) to (4.3617764 2.5182706 6.8039493) with tilt (2.7057497e-08 -1.7006746e-06 -8.8460499e-09) triclinic box = (-4.3617764 -2.5182706 -6.8056541) to (4.3617764 2.5182706 6.8056541) with tilt (2.7057497e-08 -1.7006746e-06 -8.8460499e-09) triclinic box = (-4.3617764 -2.5182706 -6.8056541) to (4.3617764 2.5182706 6.8056541) with tilt (2.7064277e-08 -1.7006746e-06 -8.8460499e-09) triclinic box = (-4.3617764 -2.5182706 -6.8056541) to (4.3617764 2.5182706 6.8056541) with tilt (2.7064277e-08 -1.7011007e-06 -8.8460499e-09) triclinic box = (-4.3617764 -2.5182706 -6.8056541) to (4.3617764 2.5182706 6.8056541) with tilt (2.7064277e-08 -1.7011007e-06 -8.8482664e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795282 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760722 estimated relative force accuracy = 6.8543239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.02165201 -11.291701 16476.107 16477.993 16192.723 -0.0078003866 0.21560612 -0.0036756281 -260.3928 16260.653 16262.515 15980.975 -0.007698383 0.2127867 -0.0036275629 Loop time of 5.7e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.362869 -2.5182706 -6.8056541) to (4.362869 2.5182706 6.8056541) with tilt (2.7064277e-08 -1.7011007e-06 -8.8482664e-09) triclinic box = (-4.362869 -2.5189015 -6.8056541) to (4.362869 2.5189015 6.8056541) with tilt (2.7064277e-08 -1.7011007e-06 -8.8482664e-09) triclinic box = (-4.362869 -2.5189015 -6.807359) to (4.362869 2.5189015 6.807359) with tilt (2.7064277e-08 -1.7011007e-06 -8.8482664e-09) triclinic box = (-4.362869 -2.5189015 -6.807359) to (4.362869 2.5189015 6.807359) with tilt (2.7071056e-08 -1.7011007e-06 -8.8482664e-09) triclinic box = (-4.362869 -2.5189015 -6.807359) to (4.362869 2.5189015 6.807359) with tilt (2.7071056e-08 -1.7015268e-06 -8.8482664e-09) triclinic box = (-4.362869 -2.5189015 -6.807359) to (4.362869 2.5189015 6.807359) with tilt (2.7071056e-08 -1.7015268e-06 -8.8504829e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794129 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770984 estimated relative force accuracy = 6.8574142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.018993799 -11.291767 14291.886 14293.738 14262.432 -0.0076923394 0.20913376 -0.00012037618 -260.39434 14104.995 14106.823 14075.926 -0.0075917487 0.20639897 -0.00011880205 Loop time of 5.9e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639616 -2.5189015 -6.807359) to (4.3639616 2.5189015 6.807359) with tilt (2.7071056e-08 -1.7015268e-06 -8.8504829e-09) triclinic box = (-4.3639616 -2.5195323 -6.807359) to (4.3639616 2.5195323 6.807359) with tilt (2.7071056e-08 -1.7015268e-06 -8.8504829e-09) triclinic box = (-4.3639616 -2.5195323 -6.8090638) to (4.3639616 2.5195323 6.8090638) with tilt (2.7071056e-08 -1.7015268e-06 -8.8504829e-09) triclinic box = (-4.3639616 -2.5195323 -6.8090638) to (4.3639616 2.5195323 6.8090638) with tilt (2.7077836e-08 -1.7015268e-06 -8.8504829e-09) triclinic box = (-4.3639616 -2.5195323 -6.8090638) to (4.3639616 2.5195323 6.8090638) with tilt (2.7077836e-08 -1.701953e-06 -8.8504829e-09) triclinic box = (-4.3639616 -2.5195323 -6.8090638) to (4.3639616 2.5195323 6.8090638) with tilt (2.7077836e-08 -1.701953e-06 -8.8526994e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792975 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781258 estimated relative force accuracy = 6.8605083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.016340468 -11.291825 12116.588 12118.431 12342.128 -0.00047933374 0.20413849 0.0025203565 -260.39567 11958.142 11959.961 12180.734 -0.00047306562 0.20146902 0.0024873985 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650542 -2.5195323 -6.8090638) to (4.3650542 2.5195323 6.8090638) with tilt (2.7077836e-08 -1.701953e-06 -8.8526994e-09) triclinic box = (-4.3650542 -2.5201631 -6.8090638) to (4.3650542 2.5201631 6.8090638) with tilt (2.7077836e-08 -1.701953e-06 -8.8526994e-09) triclinic box = (-4.3650542 -2.5201631 -6.8107686) to (4.3650542 2.5201631 6.8107686) with tilt (2.7077836e-08 -1.701953e-06 -8.8526994e-09) triclinic box = (-4.3650542 -2.5201631 -6.8107686) to (4.3650542 2.5201631 6.8107686) with tilt (2.7084616e-08 -1.701953e-06 -8.8526994e-09) triclinic box = (-4.3650542 -2.5201631 -6.8107686) to (4.3650542 2.5201631 6.8107686) with tilt (2.7084616e-08 -1.7023791e-06 -8.8526994e-09) triclinic box = (-4.3650542 -2.5201631 -6.8107686) to (4.3650542 2.5201631 6.8107686) with tilt (2.7084616e-08 -1.7023791e-06 -8.8549159e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791822 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791545 estimated relative force accuracy = 6.8636061e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.013701451 -11.291884 9951.9739 9953.8412 10431.108 -0.0048837217 0.20426723 -0.0037957508 -260.39704 9821.8346 9823.6775 10294.703 -0.0048198585 0.20159608 -0.0037461148 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661469 -2.5201631 -6.8107686) to (4.3661469 2.5201631 6.8107686) with tilt (2.7084616e-08 -1.7023791e-06 -8.8549159e-09) triclinic box = (-4.3661469 -2.5207939 -6.8107686) to (4.3661469 2.5207939 6.8107686) with tilt (2.7084616e-08 -1.7023791e-06 -8.8549159e-09) triclinic box = (-4.3661469 -2.5207939 -6.8124734) to (4.3661469 2.5207939 6.8124734) with tilt (2.7084616e-08 -1.7023791e-06 -8.8549159e-09) triclinic box = (-4.3661469 -2.5207939 -6.8124734) to (4.3661469 2.5207939 6.8124734) with tilt (2.7091395e-08 -1.7023791e-06 -8.8549159e-09) triclinic box = (-4.3661469 -2.5207939 -6.8124734) to (4.3661469 2.5207939 6.8124734) with tilt (2.7091395e-08 -1.7028052e-06 -8.8549159e-09) triclinic box = (-4.3661469 -2.5207939 -6.8124734) to (4.3661469 2.5207939 6.8124734) with tilt (2.7091395e-08 -1.7028052e-06 -8.8571324e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790669 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801844 estimated relative force accuracy = 6.8667076e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.011069191 -11.291922 7799.5539 7801.3854 8530.2229 -0.013489055 0.20796072 0.0019959182 -260.39792 7697.5612 7699.3688 8418.6755 -0.013312662 0.20524127 0.0019698181 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672395 -2.5207939 -6.8124734) to (4.3672395 2.5207939 6.8124734) with tilt (2.7091395e-08 -1.7028052e-06 -8.8571324e-09) triclinic box = (-4.3672395 -2.5214248 -6.8124734) to (4.3672395 2.5214248 6.8124734) with tilt (2.7091395e-08 -1.7028052e-06 -8.8571324e-09) triclinic box = (-4.3672395 -2.5214248 -6.8141782) to (4.3672395 2.5214248 6.8141782) with tilt (2.7091395e-08 -1.7028052e-06 -8.8571324e-09) triclinic box = (-4.3672395 -2.5214248 -6.8141782) to (4.3672395 2.5214248 6.8141782) with tilt (2.7098175e-08 -1.7028052e-06 -8.8571324e-09) triclinic box = (-4.3672395 -2.5214248 -6.8141782) to (4.3672395 2.5214248 6.8141782) with tilt (2.7098175e-08 -1.7032314e-06 -8.8571324e-09) triclinic box = (-4.3672395 -2.5214248 -6.8141782) to (4.3672395 2.5214248 6.8141782) with tilt (2.7098175e-08 -1.7032314e-06 -8.8593489e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789516 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812155 estimated relative force accuracy = 6.8698128e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0084534286 -11.291956 5656.1369 5657.9495 6636.9465 -0.0096821872 0.20932754 -0.0040964826 -260.3987 5582.1731 5583.962 6550.1569 -0.0095555759 0.20659022 -0.0040429139 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683321 -2.5214248 -6.8141782) to (4.3683321 2.5214248 6.8141782) with tilt (2.7098175e-08 -1.7032314e-06 -8.8593489e-09) triclinic box = (-4.3683321 -2.5220556 -6.8141782) to (4.3683321 2.5220556 6.8141782) with tilt (2.7098175e-08 -1.7032314e-06 -8.8593489e-09) triclinic box = (-4.3683321 -2.5220556 -6.8158831) to (4.3683321 2.5220556 6.8158831) with tilt (2.7098175e-08 -1.7032314e-06 -8.8593489e-09) triclinic box = (-4.3683321 -2.5220556 -6.8158831) to (4.3683321 2.5220556 6.8158831) with tilt (2.7104954e-08 -1.7032314e-06 -8.8593489e-09) triclinic box = (-4.3683321 -2.5220556 -6.8158831) to (4.3683321 2.5220556 6.8158831) with tilt (2.7104954e-08 -1.7036575e-06 -8.8593489e-09) triclinic box = (-4.3683321 -2.5220556 -6.8158831) to (4.3683321 2.5220556 6.8158831) with tilt (2.7104954e-08 -1.7036575e-06 -8.8615654e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788363 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822479 estimated relative force accuracy = 6.8729217e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0058447145 -11.291981 3525.369 3527.1892 4754.9875 -0.0033068848 0.19710965 -0.0038418535 -260.39926 3479.2687 3481.0651 4692.8078 -0.0032636416 0.1945321 -0.0037916146 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694248 -2.5220556 -6.8158831) to (4.3694248 2.5220556 6.8158831) with tilt (2.7104954e-08 -1.7036575e-06 -8.8615654e-09) triclinic box = (-4.3694248 -2.5226864 -6.8158831) to (4.3694248 2.5226864 6.8158831) with tilt (2.7104954e-08 -1.7036575e-06 -8.8615654e-09) triclinic box = (-4.3694248 -2.5226864 -6.8175879) to (4.3694248 2.5226864 6.8175879) with tilt (2.7104954e-08 -1.7036575e-06 -8.8615654e-09) triclinic box = (-4.3694248 -2.5226864 -6.8175879) to (4.3694248 2.5226864 6.8175879) with tilt (2.7111734e-08 -1.7036575e-06 -8.8615654e-09) triclinic box = (-4.3694248 -2.5226864 -6.8175879) to (4.3694248 2.5226864 6.8175879) with tilt (2.7111734e-08 -1.7040836e-06 -8.8615654e-09) triclinic box = (-4.3694248 -2.5226864 -6.8175879) to (4.3694248 2.5226864 6.8175879) with tilt (2.7111734e-08 -1.7040836e-06 -8.8637819e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078721 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832815 estimated relative force accuracy = 6.8760344e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0035280925 -11.291996 1405.7289 1407.5579 2883.3491 -0.0080641888 0.19176948 0.0087448074 -260.39961 1387.3466 1389.1516 2845.6444 -0.0079587356 0.18926176 0.0086304539 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705174 -2.5226864 -6.8175879) to (4.3705174 2.5226864 6.8175879) with tilt (2.7111734e-08 -1.7040836e-06 -8.8637819e-09) triclinic box = (-4.3705174 -2.5233173 -6.8175879) to (4.3705174 2.5233173 6.8175879) with tilt (2.7111734e-08 -1.7040836e-06 -8.8637819e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7111734e-08 -1.7040836e-06 -8.8637819e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7040836e-06 -8.8637819e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8637819e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786057 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843163 estimated relative force accuracy = 6.8791507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.001992589 -11.292 -704.49142 -702.65828 1021.4477 -0.0053610935 0.19461536 -0.0014500035 -260.3997 -695.27898 -693.46981 1008.0905 -0.0052909879 0.19207043 -0.0014310422 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.37161 -2.5233173 -6.8192927) to (4.37161 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.37161 -2.5239481 -6.8192927) to (4.37161 2.5239481 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.37161 -2.5239481 -6.8209975) to (4.37161 2.5239481 6.8209975) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.37161 -2.5239481 -6.8209975) to (4.37161 2.5239481 6.8209975) with tilt (2.7125293e-08 -1.7045097e-06 -8.8659984e-09) triclinic box = (-4.37161 -2.5239481 -6.8209975) to (4.37161 2.5239481 6.8209975) with tilt (2.7125293e-08 -1.7049359e-06 -8.8659984e-09) triclinic box = (-4.37161 -2.5239481 -6.8209975) to (4.37161 2.5239481 6.8209975) with tilt (2.7125293e-08 -1.7049359e-06 -8.8682149e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784904 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853524 estimated relative force accuracy = 6.8822708e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0019371709 -11.291988 -2802.1592 -2800.354 -830.15835 0.001361639 0.19100689 0.0028976677 -260.39942 -2765.5161 -2763.7345 -819.30259 0.0013438332 0.18850915 0.0028597757 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3727027 -2.5239481 -6.8209975) to (4.3727027 2.5239481 6.8209975) with tilt (2.7125293e-08 -1.7049359e-06 -8.8682149e-09) triclinic box = (-4.3727027 -2.5245789 -6.8209975) to (4.3727027 2.5245789 6.8209975) with tilt (2.7125293e-08 -1.7049359e-06 -8.8682149e-09) triclinic box = (-4.3727027 -2.5245789 -6.8227024) to (4.3727027 2.5245789 6.8227024) with tilt (2.7125293e-08 -1.7049359e-06 -8.8682149e-09) triclinic box = (-4.3727027 -2.5245789 -6.8227024) to (4.3727027 2.5245789 6.8227024) with tilt (2.7132073e-08 -1.7049359e-06 -8.8682149e-09) triclinic box = (-4.3727027 -2.5245789 -6.8227024) to (4.3727027 2.5245789 6.8227024) with tilt (2.7132073e-08 -1.705362e-06 -8.8682149e-09) triclinic box = (-4.3727027 -2.5245789 -6.8227024) to (4.3727027 2.5245789 6.8227024) with tilt (2.7132073e-08 -1.705362e-06 -8.8704314e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783751 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863897 estimated relative force accuracy = 6.8853945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0045035136 -11.291981 -4890.1214 -4888.3152 -2674.0955 -0.0057790389 0.19723704 -0.0012615506 -260.39927 -4826.1746 -4824.392 -2639.1271 -0.0057034679 0.19465782 -0.0012450536 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737953 -2.5245789 -6.8227024) to (4.3737953 2.5245789 6.8227024) with tilt (2.7132073e-08 -1.705362e-06 -8.8704314e-09) triclinic box = (-4.3737953 -2.5252098 -6.8227024) to (4.3737953 2.5252098 6.8227024) with tilt (2.7132073e-08 -1.705362e-06 -8.8704314e-09) triclinic box = (-4.3737953 -2.5252098 -6.8244072) to (4.3737953 2.5252098 6.8244072) with tilt (2.7132073e-08 -1.705362e-06 -8.8704314e-09) triclinic box = (-4.3737953 -2.5252098 -6.8244072) to (4.3737953 2.5252098 6.8244072) with tilt (2.7138853e-08 -1.705362e-06 -8.8704314e-09) triclinic box = (-4.3737953 -2.5252098 -6.8244072) to (4.3737953 2.5252098 6.8244072) with tilt (2.7138853e-08 -1.7057881e-06 -8.8704314e-09) triclinic box = (-4.3737953 -2.5252098 -6.8244072) to (4.3737953 2.5252098 6.8244072) with tilt (2.7138853e-08 -1.7057881e-06 -8.8726479e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874282 estimated relative force accuracy = 6.888522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0070610297 -11.291955 -6966.7753 -6964.9526 -4506.9829 0.0011291069 0.18115696 0.0050619049 -260.39868 -6875.6726 -6873.8738 -4448.0463 0.0011143418 0.17878802 0.0049957117 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748879 -2.5252098 -6.8244072) to (4.3748879 2.5252098 6.8244072) with tilt (2.7138853e-08 -1.7057881e-06 -8.8726479e-09) triclinic box = (-4.3748879 -2.5258406 -6.8244072) to (4.3748879 2.5258406 6.8244072) with tilt (2.7138853e-08 -1.7057881e-06 -8.8726479e-09) triclinic box = (-4.3748879 -2.5258406 -6.826112) to (4.3748879 2.5258406 6.826112) with tilt (2.7138853e-08 -1.7057881e-06 -8.8726479e-09) triclinic box = (-4.3748879 -2.5258406 -6.826112) to (4.3748879 2.5258406 6.826112) with tilt (2.7145632e-08 -1.7057881e-06 -8.8726479e-09) triclinic box = (-4.3748879 -2.5258406 -6.826112) to (4.3748879 2.5258406 6.826112) with tilt (2.7145632e-08 -1.7062142e-06 -8.8726479e-09) triclinic box = (-4.3748879 -2.5258406 -6.826112) to (4.3748879 2.5258406 6.826112) with tilt (2.7145632e-08 -1.7062142e-06 -8.8748644e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781446 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884679 estimated relative force accuracy = 6.8916532e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.0096109996 -11.29191 -9027.6987 -9025.8635 -6330.4053 -0.0094090356 0.17772051 0.0076836007 -260.39763 -8909.6459 -8907.8347 -6247.6243 -0.0092859961 0.17539651 0.0075831243 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759805 -2.5258406 -6.826112) to (4.3759805 2.5258406 6.826112) with tilt (2.7145632e-08 -1.7062142e-06 -8.8748644e-09) triclinic box = (-4.3759805 -2.5264714 -6.826112) to (4.3759805 2.5264714 6.826112) with tilt (2.7145632e-08 -1.7062142e-06 -8.8748644e-09) triclinic box = (-4.3759805 -2.5264714 -6.8278168) to (4.3759805 2.5264714 6.8278168) with tilt (2.7145632e-08 -1.7062142e-06 -8.8748644e-09) triclinic box = (-4.3759805 -2.5264714 -6.8278168) to (4.3759805 2.5264714 6.8278168) with tilt (2.7152412e-08 -1.7062142e-06 -8.8748644e-09) triclinic box = (-4.3759805 -2.5264714 -6.8278168) to (4.3759805 2.5264714 6.8278168) with tilt (2.7152412e-08 -1.7066404e-06 -8.8748644e-09) triclinic box = (-4.3759805 -2.5264714 -6.8278168) to (4.3759805 2.5264714 6.8278168) with tilt (2.7152412e-08 -1.7066404e-06 -8.8770809e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780293 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895089 estimated relative force accuracy = 6.8947881e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.012141923 -11.291871 -11083.829 -11081.994 -8144.851 -0.0069258706 0.18016055 0.0015471609 -260.39673 -10938.889 -10937.078 -8038.343 -0.0068353028 0.17780464 0.0015269291 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770732 -2.5264714 -6.8278168) to (4.3770732 2.5264714 6.8278168) with tilt (2.7152412e-08 -1.7066404e-06 -8.8770809e-09) triclinic box = (-4.3770732 -2.5271022 -6.8278168) to (4.3770732 2.5271022 6.8278168) with tilt (2.7152412e-08 -1.7066404e-06 -8.8770809e-09) triclinic box = (-4.3770732 -2.5271022 -6.8295217) to (4.3770732 2.5271022 6.8295217) with tilt (2.7152412e-08 -1.7066404e-06 -8.8770809e-09) triclinic box = (-4.3770732 -2.5271022 -6.8295217) to (4.3770732 2.5271022 6.8295217) with tilt (2.7159191e-08 -1.7066404e-06 -8.8770809e-09) triclinic box = (-4.3770732 -2.5271022 -6.8295217) to (4.3770732 2.5271022 6.8295217) with tilt (2.7159191e-08 -1.7070665e-06 -8.8770809e-09) triclinic box = (-4.3770732 -2.5271022 -6.8295217) to (4.3770732 2.5271022 6.8295217) with tilt (2.7159191e-08 -1.7070665e-06 -8.8792974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779141 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905511 estimated relative force accuracy = 6.8979267e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.014667521 -11.291819 -13128.343 -13126.521 -9950.0587 -0.0063471511 0.18575967 0.0028979475 -260.39554 -12956.667 -12954.869 -9819.9445 -0.0062641511 0.18333054 0.0028600518 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781658 -2.5271022 -6.8295217) to (4.3781658 2.5271022 6.8295217) with tilt (2.7159191e-08 -1.7070665e-06 -8.8792974e-09) triclinic box = (-4.3781658 -2.5277331 -6.8295217) to (4.3781658 2.5277331 6.8295217) with tilt (2.7159191e-08 -1.7070665e-06 -8.8792974e-09) triclinic box = (-4.3781658 -2.5277331 -6.8312265) to (4.3781658 2.5277331 6.8312265) with tilt (2.7159191e-08 -1.7070665e-06 -8.8792974e-09) triclinic box = (-4.3781658 -2.5277331 -6.8312265) to (4.3781658 2.5277331 6.8312265) with tilt (2.7165971e-08 -1.7070665e-06 -8.8792974e-09) triclinic box = (-4.3781658 -2.5277331 -6.8312265) to (4.3781658 2.5277331 6.8312265) with tilt (2.7165971e-08 -1.7074926e-06 -8.8792974e-09) triclinic box = (-4.3781658 -2.5277331 -6.8312265) to (4.3781658 2.5277331 6.8312265) with tilt (2.7165971e-08 -1.7074926e-06 -8.8815139e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777988 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915946 estimated relative force accuracy = 6.901069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.017179986 -11.291759 -15162.887 -15161.086 -11746.23 0.00017704735 0.18257819 0.0035503688 -260.39415 -14964.606 -14962.828 -11592.628 0.00017473215 0.18019066 0.0035039416 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792584 -2.5277331 -6.8312265) to (4.3792584 2.5277331 6.8312265) with tilt (2.7165971e-08 -1.7074926e-06 -8.8815139e-09) triclinic box = (-4.3792584 -2.5283639 -6.8312265) to (4.3792584 2.5283639 6.8312265) with tilt (2.7165971e-08 -1.7074926e-06 -8.8815139e-09) triclinic box = (-4.3792584 -2.5283639 -6.8329313) to (4.3792584 2.5283639 6.8329313) with tilt (2.7165971e-08 -1.7074926e-06 -8.8815139e-09) triclinic box = (-4.3792584 -2.5283639 -6.8329313) to (4.3792584 2.5283639 6.8329313) with tilt (2.7172751e-08 -1.7074926e-06 -8.8815139e-09) triclinic box = (-4.3792584 -2.5283639 -6.8329313) to (4.3792584 2.5283639 6.8329313) with tilt (2.7172751e-08 -1.7079188e-06 -8.8815139e-09) triclinic box = (-4.3792584 -2.5283639 -6.8329313) to (4.3792584 2.5283639 6.8329313) with tilt (2.7172751e-08 -1.7079188e-06 -8.8837304e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776836 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926392 estimated relative force accuracy = 6.904215e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.019678011 -11.291683 -17186.669 -17184.858 -13531.469 -0.00057458033 0.17747049 -0.0066537031 -260.39239 -16961.924 -16960.136 -13354.522 -0.00056706669 0.17514976 -0.0065666944 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803511 -2.5283639 -6.8329313) to (4.3803511 2.5283639 6.8329313) with tilt (2.7172751e-08 -1.7079188e-06 -8.8837304e-09) triclinic box = (-4.3803511 -2.5289947 -6.8329313) to (4.3803511 2.5289947 6.8329313) with tilt (2.7172751e-08 -1.7079188e-06 -8.8837304e-09) triclinic box = (-4.3803511 -2.5289947 -6.8346361) to (4.3803511 2.5289947 6.8346361) with tilt (2.7172751e-08 -1.7079188e-06 -8.8837304e-09) triclinic box = (-4.3803511 -2.5289947 -6.8346361) to (4.3803511 2.5289947 6.8346361) with tilt (2.717953e-08 -1.7079188e-06 -8.8837304e-09) triclinic box = (-4.3803511 -2.5289947 -6.8346361) to (4.3803511 2.5289947 6.8346361) with tilt (2.717953e-08 -1.7083449e-06 -8.8837304e-09) triclinic box = (-4.3803511 -2.5289947 -6.8346361) to (4.3803511 2.5289947 6.8346361) with tilt (2.717953e-08 -1.7083449e-06 -8.8859469e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775684 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936851 estimated relative force accuracy = 6.9073646e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.022167893 -11.291597 -19195.602 -19193.804 -15308.837 -0.0079421878 0.17397484 -0.0031967283 -260.39042 -18944.586 -18942.812 -15108.647 -0.00783833 0.17169982 -0.0031549256 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814437 -2.5289947 -6.8346361) to (4.3814437 2.5289947 6.8346361) with tilt (2.717953e-08 -1.7083449e-06 -8.8859469e-09) triclinic box = (-4.3814437 -2.5296256 -6.8346361) to (4.3814437 2.5296256 6.8346361) with tilt (2.717953e-08 -1.7083449e-06 -8.8859469e-09) triclinic box = (-4.3814437 -2.5296256 -6.836341) to (4.3814437 2.5296256 6.836341) with tilt (2.717953e-08 -1.7083449e-06 -8.8859469e-09) triclinic box = (-4.3814437 -2.5296256 -6.836341) to (4.3814437 2.5296256 6.836341) with tilt (2.718631e-08 -1.7083449e-06 -8.8859469e-09) triclinic box = (-4.3814437 -2.5296256 -6.836341) to (4.3814437 2.5296256 6.836341) with tilt (2.718631e-08 -1.708771e-06 -8.8859469e-09) triclinic box = (-4.3814437 -2.5296256 -6.836341) to (4.3814437 2.5296256 6.836341) with tilt (2.718631e-08 -1.708771e-06 -8.8881634e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774531 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947323 estimated relative force accuracy = 6.910518e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.024653988 -11.291507 -21198.367 -21196.575 -17077.214 -0.011318184 0.17116347 0.0024170048 -260.38834 -20921.161 -20919.393 -16853.9 -0.011170179 0.16892522 0.0023853983 Loop time of 8.21e-07 on 1 procs for 0 steps with 60 atoms 121.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825363 -2.5296256 -6.836341) to (4.3825363 2.5296256 6.836341) with tilt (2.718631e-08 -1.708771e-06 -8.8881634e-09) triclinic box = (-4.3825363 -2.5302564 -6.836341) to (4.3825363 2.5302564 6.836341) with tilt (2.718631e-08 -1.708771e-06 -8.8881634e-09) triclinic box = (-4.3825363 -2.5302564 -6.8380458) to (4.3825363 2.5302564 6.8380458) with tilt (2.718631e-08 -1.708771e-06 -8.8881634e-09) triclinic box = (-4.3825363 -2.5302564 -6.8380458) to (4.3825363 2.5302564 6.8380458) with tilt (2.719309e-08 -1.708771e-06 -8.8881634e-09) triclinic box = (-4.3825363 -2.5302564 -6.8380458) to (4.3825363 2.5302564 6.8380458) with tilt (2.719309e-08 -1.7091971e-06 -8.8881634e-09) triclinic box = (-4.3825363 -2.5302564 -6.8380458) to (4.3825363 2.5302564 6.8380458) with tilt (2.719309e-08 -1.7091971e-06 -8.8903799e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773379 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957806 estimated relative force accuracy = 6.9136751e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.027122413 -11.291409 -23190.648 -23188.865 -18835.777 -0.0029058785 0.16783764 0.0002840814 -260.38607 -22887.39 -22885.63 -18589.467 -0.0028678791 0.16564287 0.00028036654 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836289 -2.5302564 -6.8380458) to (4.3836289 2.5302564 6.8380458) with tilt (2.719309e-08 -1.7091971e-06 -8.8903799e-09) triclinic box = (-4.3836289 -2.5308872 -6.8380458) to (4.3836289 2.5308872 6.8380458) with tilt (2.719309e-08 -1.7091971e-06 -8.8903799e-09) triclinic box = (-4.3836289 -2.5308872 -6.8397506) to (4.3836289 2.5308872 6.8397506) with tilt (2.719309e-08 -1.7091971e-06 -8.8903799e-09) triclinic box = (-4.3836289 -2.5308872 -6.8397506) to (4.3836289 2.5308872 6.8397506) with tilt (2.7199869e-08 -1.7091971e-06 -8.8903799e-09) triclinic box = (-4.3836289 -2.5308872 -6.8397506) to (4.3836289 2.5308872 6.8397506) with tilt (2.7199869e-08 -1.7096233e-06 -8.8903799e-09) triclinic box = (-4.3836289 -2.5308872 -6.8397506) to (4.3836289 2.5308872 6.8397506) with tilt (2.7199869e-08 -1.7096233e-06 -8.8925964e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772227 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968302 estimated relative force accuracy = 6.9168359e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.029578533 -11.291295 -25172.849 -25171.076 -20584.297 -0.0086825287 0.16977162 -0.0021294767 -260.38346 -24843.67 -24841.92 -20315.121 -0.0085689895 0.16755156 -0.0021016301 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847216 -2.5308872 -6.8397506) to (4.3847216 2.5308872 6.8397506) with tilt (2.7199869e-08 -1.7096233e-06 -8.8925964e-09) triclinic box = (-4.3847216 -2.531518 -6.8397506) to (4.3847216 2.531518 6.8397506) with tilt (2.7199869e-08 -1.7096233e-06 -8.8925964e-09) triclinic box = (-4.3847216 -2.531518 -6.8414554) to (4.3847216 2.531518 6.8414554) with tilt (2.7199869e-08 -1.7096233e-06 -8.8925964e-09) triclinic box = (-4.3847216 -2.531518 -6.8414554) to (4.3847216 2.531518 6.8414554) with tilt (2.7206649e-08 -1.7096233e-06 -8.8925964e-09) triclinic box = (-4.3847216 -2.531518 -6.8414554) to (4.3847216 2.531518 6.8414554) with tilt (2.7206649e-08 -1.7100494e-06 -8.8925964e-09) triclinic box = (-4.3847216 -2.531518 -6.8414554) to (4.3847216 2.531518 6.8414554) with tilt (2.7206649e-08 -1.7100494e-06 -8.8948129e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771075 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002297881 estimated relative force accuracy = 6.9200004e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.032032631 -11.291187 -27145.444 -27143.672 -22325.923 -0.0041195207 0.17049111 0.0032825532 -260.38096 -26790.471 -26788.721 -22033.973 -0.0040656508 0.16826164 0.0032396281 Loop time of 5.3e-07 on 1 procs for 0 steps with 60 atoms 188.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.3e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858142 -2.531518 -6.8414554) to (4.3858142 2.531518 6.8414554) with tilt (2.7206649e-08 -1.7100494e-06 -8.8948129e-09) triclinic box = (-4.3858142 -2.5321489 -6.8414554) to (4.3858142 2.5321489 6.8414554) with tilt (2.7206649e-08 -1.7100494e-06 -8.8948129e-09) triclinic box = (-4.3858142 -2.5321489 -6.8431602) to (4.3858142 2.5321489 6.8431602) with tilt (2.7206649e-08 -1.7100494e-06 -8.8948129e-09) triclinic box = (-4.3858142 -2.5321489 -6.8431602) to (4.3858142 2.5321489 6.8431602) with tilt (2.7213429e-08 -1.7100494e-06 -8.8948129e-09) triclinic box = (-4.3858142 -2.5321489 -6.8431602) to (4.3858142 2.5321489 6.8431602) with tilt (2.7213429e-08 -1.7104755e-06 -8.8948129e-09) triclinic box = (-4.3858142 -2.5321489 -6.8431602) to (4.3858142 2.5321489 6.8431602) with tilt (2.7213429e-08 -1.7104755e-06 -8.8970294e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769923 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002298933 estimated relative force accuracy = 6.9231686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.034472928 -11.291058 -29106.686 -29104.911 -24057.609 -0.011034613 0.16539235 0.0038944044 -260.37799 -28726.065 -28724.314 -23743.014 -0.010890316 0.16322955 0.0038434783 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869068 -2.5321489 -6.8431602) to (4.3869068 2.5321489 6.8431602) with tilt (2.7213429e-08 -1.7104755e-06 -8.8970294e-09) triclinic box = (-4.3869068 -2.5327797 -6.8431602) to (4.3869068 2.5327797 6.8431602) with tilt (2.7213429e-08 -1.7104755e-06 -8.8970294e-09) triclinic box = (-4.3869068 -2.5327797 -6.8448651) to (4.3869068 2.5327797 6.8448651) with tilt (2.7213429e-08 -1.7104755e-06 -8.8970294e-09) triclinic box = (-4.3869068 -2.5327797 -6.8448651) to (4.3869068 2.5327797 6.8448651) with tilt (2.7220208e-08 -1.7104755e-06 -8.8970294e-09) triclinic box = (-4.3869068 -2.5327797 -6.8448651) to (4.3869068 2.5327797 6.8448651) with tilt (2.7220208e-08 -1.7109016e-06 -8.8970294e-09) triclinic box = (-4.3869068 -2.5327797 -6.8448651) to (4.3869068 2.5327797 6.8448651) with tilt (2.7220208e-08 -1.7109016e-06 -8.8992459e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768771 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999863 estimated relative force accuracy = 6.9263404e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.036898674 -11.29092 -31057.812 -31056.059 -25779.015 -0.0045604293 0.16168208 0.0045906858 -260.37481 -30651.678 -30649.948 -25441.91 -0.0045007938 0.1595678 0.0045306546 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879995 -2.5327797 -6.8448651) to (4.3879995 2.5327797 6.8448651) with tilt (2.7220208e-08 -1.7109016e-06 -8.8992459e-09) triclinic box = (-4.3879995 -2.5334105 -6.8448651) to (4.3879995 2.5334105 6.8448651) with tilt (2.7220208e-08 -1.7109016e-06 -8.8992459e-09) triclinic box = (-4.3879995 -2.5334105 -6.8465699) to (4.3879995 2.5334105 6.8465699) with tilt (2.7220208e-08 -1.7109016e-06 -8.8992459e-09) triclinic box = (-4.3879995 -2.5334105 -6.8465699) to (4.3879995 2.5334105 6.8465699) with tilt (2.7226988e-08 -1.7109016e-06 -8.8992459e-09) triclinic box = (-4.3879995 -2.5334105 -6.8465699) to (4.3879995 2.5334105 6.8465699) with tilt (2.7226988e-08 -1.7113278e-06 -8.8992459e-09) triclinic box = (-4.3879995 -2.5334105 -6.8465699) to (4.3879995 2.5334105 6.8465699) with tilt (2.7226988e-08 -1.7113278e-06 -8.9014624e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767619 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010408 estimated relative force accuracy = 6.929516e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.039317901 -11.29078 -33000.438 -32998.679 -27492.96 -0.0043804237 0.16216592 -0.0030930687 -260.37158 -32568.9 -32567.165 -27133.442 -0.0043231421 0.16004532 -0.0030526215 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890921 -2.5334105 -6.8465699) to (4.3890921 2.5334105 6.8465699) with tilt (2.7226988e-08 -1.7113278e-06 -8.9014624e-09) triclinic box = (-4.3890921 -2.5340414 -6.8465699) to (4.3890921 2.5340414 6.8465699) with tilt (2.7226988e-08 -1.7113278e-06 -8.9014624e-09) triclinic box = (-4.3890921 -2.5340414 -6.8482747) to (4.3890921 2.5340414 6.8482747) with tilt (2.7226988e-08 -1.7113278e-06 -8.9014624e-09) triclinic box = (-4.3890921 -2.5340414 -6.8482747) to (4.3890921 2.5340414 6.8482747) with tilt (2.7233767e-08 -1.7113278e-06 -8.9014624e-09) triclinic box = (-4.3890921 -2.5340414 -6.8482747) to (4.3890921 2.5340414 6.8482747) with tilt (2.7233767e-08 -1.7117539e-06 -8.9014624e-09) triclinic box = (-4.3890921 -2.5340414 -6.8482747) to (4.3890921 2.5340414 6.8482747) with tilt (2.7233767e-08 -1.7117539e-06 -8.9036789e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766468 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020965 estimated relative force accuracy = 6.9326952e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.041730322 -11.290631 -34931.513 -34929.76 -29197.853 -0.002525628 0.16694387 -0.0001361548 -260.36813 -34474.723 -34472.993 -28816.04 -0.0024926011 0.16476079 -0.00013437434 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901847 -2.5340414 -6.8482747) to (4.3901847 2.5340414 6.8482747) with tilt (2.7233767e-08 -1.7117539e-06 -8.9036789e-09) triclinic box = (-4.3901847 -2.5346722 -6.8482747) to (4.3901847 2.5346722 6.8482747) with tilt (2.7233767e-08 -1.7117539e-06 -8.9036789e-09) triclinic box = (-4.3901847 -2.5346722 -6.8499795) to (4.3901847 2.5346722 6.8499795) with tilt (2.7233767e-08 -1.7117539e-06 -8.9036789e-09) triclinic box = (-4.3901847 -2.5346722 -6.8499795) to (4.3901847 2.5346722 6.8499795) with tilt (2.7240547e-08 -1.7117539e-06 -8.9036789e-09) triclinic box = (-4.3901847 -2.5346722 -6.8499795) to (4.3901847 2.5346722 6.8499795) with tilt (2.7240547e-08 -1.71218e-06 -8.9036789e-09) triclinic box = (-4.3901847 -2.5346722 -6.8499795) to (4.3901847 2.5346722 6.8499795) with tilt (2.7240547e-08 -1.71218e-06 -8.9058954e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765316 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031534 estimated relative force accuracy = 6.9358781e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.044129336 -11.290467 -36852.293 -36850.508 -30893.598 -0.0014672315 0.15737187 0.0059262278 -260.36435 -36370.386 -36368.624 -30489.61 -0.001448045 0.15531396 0.0058487321 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912774 -2.5346722 -6.8499795) to (4.3912774 2.5346722 6.8499795) with tilt (2.7240547e-08 -1.71218e-06 -8.9058954e-09) triclinic box = (-4.3912774 -2.535303 -6.8499795) to (4.3912774 2.535303 6.8499795) with tilt (2.7240547e-08 -1.71218e-06 -8.9058954e-09) triclinic box = (-4.3912774 -2.535303 -6.8516844) to (4.3912774 2.535303 6.8516844) with tilt (2.7240547e-08 -1.71218e-06 -8.9058954e-09) triclinic box = (-4.3912774 -2.535303 -6.8516844) to (4.3912774 2.535303 6.8516844) with tilt (2.7247327e-08 -1.71218e-06 -8.9058954e-09) triclinic box = (-4.3912774 -2.535303 -6.8516844) to (4.3912774 2.535303 6.8516844) with tilt (2.7247327e-08 -1.7126062e-06 -8.9058954e-09) triclinic box = (-4.3912774 -2.535303 -6.8516844) to (4.3912774 2.535303 6.8516844) with tilt (2.7247327e-08 -1.7126062e-06 -8.9081119e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764164 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042116 estimated relative force accuracy = 6.9390647e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.046514446 -11.2903 -38764.602 -38762.847 -32580.573 -0.0061772712 0.1595183 -0.0052267154 -260.36051 -38257.688 -38255.955 -32154.526 -0.0060964927 0.15743232 -0.0051583671 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.39237 -2.535303 -6.8516844) to (4.39237 2.535303 6.8516844) with tilt (2.7247327e-08 -1.7126062e-06 -8.9081119e-09) triclinic box = (-4.39237 -2.5359338 -6.8516844) to (4.39237 2.5359338 6.8516844) with tilt (2.7247327e-08 -1.7126062e-06 -8.9081119e-09) triclinic box = (-4.39237 -2.5359338 -6.8533892) to (4.39237 2.5359338 6.8533892) with tilt (2.7247327e-08 -1.7126062e-06 -8.9081119e-09) triclinic box = (-4.39237 -2.5359338 -6.8533892) to (4.39237 2.5359338 6.8533892) with tilt (2.7254106e-08 -1.7126062e-06 -8.9081119e-09) triclinic box = (-4.39237 -2.5359338 -6.8533892) to (4.39237 2.5359338 6.8533892) with tilt (2.7254106e-08 -1.7130323e-06 -8.9081119e-09) triclinic box = (-4.39237 -2.5359338 -6.8533892) to (4.39237 2.5359338 6.8533892) with tilt (2.7254106e-08 -1.7130323e-06 -8.9103284e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763013 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002305271 estimated relative force accuracy = 6.9422551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 369 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0.048897503 -11.29012 -40665.997 -40664.249 -34258.008 -0.0021503623 0.15329717 0.0042549985 -260.35635 -40134.218 -40132.494 -33810.025 -0.0021222425 0.15129254 0.004199357 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 126.88609330259644992 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705174 -2.5359338 -6.8533892) to (4.3705174 2.5359338 6.8533892) with tilt (2.7254106e-08 -1.7130323e-06 -8.9103284e-09) triclinic box = (-4.3705174 -2.5233173 -6.8533892) to (4.3705174 2.5233173 6.8533892) with tilt (2.7254106e-08 -1.7130323e-06 -8.9103284e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7254106e-08 -1.7130323e-06 -8.9103284e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7130323e-06 -8.9103284e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.9103284e-09) triclinic box = (-4.3705174 -2.5233173 -6.8192927) to (4.3705174 2.5233173 6.8192927) with tilt (2.7118514e-08 -1.7045097e-06 -8.8659984e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786057 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843163 estimated relative force accuracy = 6.8791507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 369 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 369 0 -11.292 -704.49142 -702.65828 1021.4477 -0.0053610843 0.19461536 -0.0014500037 -260.3997 -695.27898 -693.46981 1008.0905 -0.0052909788 0.19207042 -0.0014310424 373 0 -11.292 -699.23696 -697.41085 1018.2477 -0.0052590684 0.18635463 0.0028770735 -260.39971 -690.09322 -688.29099 1004.9324 -0.005190297 0.18391772 0.0028394508 Loop time of 0.0879425 on 1 procs for 4 steps with 60 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 = -260.399704249708 -260.399705886603 -260.399705886603 Force two-norm initial, final = 12.348206 12.283504 Force max component initial, final = 8.845236 8.8175046 Final line search alpha, max atom move = 2.7688177e-09 2.4414063e-08 Iterations, force evaluations = 4 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027799 | 0.027799 | 0.027799 | 0.0 | 31.61 Bond | 9.891e-06 | 9.891e-06 | 9.891e-06 | 0.0 | 0.01 Kspace | 0.020423 | 0.020423 | 0.020423 | 0.0 | 23.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00063582 | 0.00063582 | 0.00063582 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.4796e-05 | 1.4796e-05 | 1.4796e-05 | 0.0 | 0.02 Other | | 0.03906 | | | 44.42 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843138 estimated relative force accuracy = 6.8791432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 373 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 373 0.0020251464 -11.292 -699.23697 -697.41086 1018.2477 -0.0052590689 0.18635465 0.0028770698 -260.39971 -690.09323 -688.291 1004.9323 -0.0051902975 0.18391774 0.0028394471 386 0.0019939212 -11.292 -700.81793 -698.97573 1019.3988 -0.0059715173 0.19047366 -0.0095620307 -260.39971 -691.65352 -689.83541 1006.0684 -0.0058934294 0.18798289 -0.0094369906 Loop time of 0.0181744 on 1 procs for 13 steps with 60 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 = -260.399705886696 -260.399704817389 -260.399705070677 Force two-norm initial, final = 0.23471384 0.22998649 Force max component initial, final = 0.046700987 0.045980915 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010307 | 0.010307 | 0.010307 | 0.0 | 56.71 Bond | 3.405e-06 | 3.405e-06 | 3.405e-06 | 0.0 | 0.02 Kspace | 0.0075515 | 0.0075515 | 0.0075515 | 0.0 | 41.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023965 | 0.00023965 | 0.00023965 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.324e-05 | | | 0.40 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 14 =========================== Changing box ... triclinic box = (-4.3486595 -2.5233142 -6.8193047) to (4.3486595 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3486595 -2.5106976 -6.8193047) to (4.3486595 2.5106976 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3486595 -2.5106976 -6.7852082) to (4.3486595 2.5106976 6.7852082) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3486595 -2.5106976 -6.7852082) to (4.3486595 2.5106976 6.7852082) with tilt (2.6776424e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3486595 -2.5106976 -6.7852082) to (4.3486595 2.5106976 6.7852082) with tilt (2.6776424e-08 -1.6941165e-06 -8.8737604e-09) triclinic box = (-4.3486595 -2.5106976 -6.7852082) to (4.3486595 2.5106976 6.7852082) with tilt (2.6776424e-08 -1.6941165e-06 -8.8293916e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638519 estimated relative force accuracy = 6.8175228e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.054465404 -11.290072 43609.01 43610.914 40143.624 -0.0035297655 0.23988384 -0.0024287935 -260.35525 43038.747 43040.626 39618.677 -0.0034836077 0.23674694 -0.0023970328 Loop time of 1.193e-06 on 1 procs for 0 steps with 60 atoms 83.8% 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 | | 1.193e-06 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497522 -2.5106976 -6.7852082) to (4.3497522 2.5106976 6.7852082) with tilt (2.6776424e-08 -1.6941165e-06 -8.8293916e-09) triclinic box = (-4.3497522 -2.5113285 -6.7852082) to (4.3497522 2.5113285 6.7852082) with tilt (2.6776424e-08 -1.6941165e-06 -8.8293916e-09) triclinic box = (-4.3497522 -2.5113285 -6.786913) to (4.3497522 2.5113285 6.786913) with tilt (2.6776424e-08 -1.6941165e-06 -8.8293916e-09) triclinic box = (-4.3497522 -2.5113285 -6.786913) to (4.3497522 2.5113285 6.786913) with tilt (2.6783151e-08 -1.6941165e-06 -8.8293916e-09) triclinic box = (-4.3497522 -2.5113285 -6.786913) to (4.3497522 2.5113285 6.786913) with tilt (2.6783151e-08 -1.6945421e-06 -8.8293916e-09) triclinic box = (-4.3497522 -2.5113285 -6.786913) to (4.3497522 2.5113285 6.786913) with tilt (2.6783151e-08 -1.6945421e-06 -8.8316101e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807975 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648633 estimated relative force accuracy = 6.8205684e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.051666823 -11.290267 41283.346 41285.232 38090.762 -0.0089723836 0.24089459 7.3239488e-05 -260.35973 40743.494 40745.356 37592.659 -0.0088550541 0.23774447 7.2281755e-05 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508448 -2.5113285 -6.786913) to (4.3508448 2.5113285 6.786913) with tilt (2.6783151e-08 -1.6945421e-06 -8.8316101e-09) triclinic box = (-4.3508448 -2.5119593 -6.786913) to (4.3508448 2.5119593 6.786913) with tilt (2.6783151e-08 -1.6945421e-06 -8.8316101e-09) triclinic box = (-4.3508448 -2.5119593 -6.7886178) to (4.3508448 2.5119593 6.7886178) with tilt (2.6783151e-08 -1.6945421e-06 -8.8316101e-09) triclinic box = (-4.3508448 -2.5119593 -6.7886178) to (4.3508448 2.5119593 6.7886178) with tilt (2.6789879e-08 -1.6945421e-06 -8.8316101e-09) triclinic box = (-4.3508448 -2.5119593 -6.7886178) to (4.3508448 2.5119593 6.7886178) with tilt (2.6789879e-08 -1.6949678e-06 -8.8316101e-09) triclinic box = (-4.3508448 -2.5119593 -6.7886178) to (4.3508448 2.5119593 6.7886178) with tilt (2.6789879e-08 -1.6949678e-06 -8.8338285e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806821 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658758 estimated relative force accuracy = 6.8236178e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.048885078 -11.290443 38970.533 38972.427 36048.838 -0.0073928662 0.23219377 -0.0036872304 -260.3638 38460.926 38462.795 35577.437 -0.0072961916 0.22915743 -0.0036390135 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519374 -2.5119593 -6.7886178) to (4.3519374 2.5119593 6.7886178) with tilt (2.6789879e-08 -1.6949678e-06 -8.8338285e-09) triclinic box = (-4.3519374 -2.5125901 -6.7886178) to (4.3519374 2.5125901 6.7886178) with tilt (2.6789879e-08 -1.6949678e-06 -8.8338285e-09) triclinic box = (-4.3519374 -2.5125901 -6.7903227) to (4.3519374 2.5125901 6.7903227) with tilt (2.6789879e-08 -1.6949678e-06 -8.8338285e-09) triclinic box = (-4.3519374 -2.5125901 -6.7903227) to (4.3519374 2.5125901 6.7903227) with tilt (2.6796607e-08 -1.6949678e-06 -8.8338285e-09) triclinic box = (-4.3519374 -2.5125901 -6.7903227) to (4.3519374 2.5125901 6.7903227) with tilt (2.6796607e-08 -1.6953934e-06 -8.8338285e-09) triclinic box = (-4.3519374 -2.5125901 -6.7903227) to (4.3519374 2.5125901 6.7903227) with tilt (2.6796607e-08 -1.6953934e-06 -8.836047e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805667 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668897 estimated relative force accuracy = 6.8266709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.046106744 -11.290615 36668.827 36670.679 34015.813 -0.00081356116 0.24084501 -0.00099154741 -260.36777 36189.319 36191.146 33570.998 -0.00080292244 0.23769555 -0.00097858121 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530301 -2.5125901 -6.7903227) to (4.3530301 2.5125901 6.7903227) with tilt (2.6796607e-08 -1.6953934e-06 -8.836047e-09) triclinic box = (-4.3530301 -2.513221 -6.7903227) to (4.3530301 2.513221 6.7903227) with tilt (2.6796607e-08 -1.6953934e-06 -8.836047e-09) triclinic box = (-4.3530301 -2.513221 -6.7920275) to (4.3530301 2.513221 6.7920275) with tilt (2.6796607e-08 -1.6953934e-06 -8.836047e-09) triclinic box = (-4.3530301 -2.513221 -6.7920275) to (4.3530301 2.513221 6.7920275) with tilt (2.6803335e-08 -1.6953934e-06 -8.836047e-09) triclinic box = (-4.3530301 -2.513221 -6.7920275) to (4.3530301 2.513221 6.7920275) with tilt (2.6803335e-08 -1.6958191e-06 -8.836047e-09) triclinic box = (-4.3530301 -2.513221 -6.7920275) to (4.3530301 2.513221 6.7920275) with tilt (2.6803335e-08 -1.6958191e-06 -8.8382654e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804513 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679047 estimated relative force accuracy = 6.8297277e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.043339735 -11.290781 34378.681 34380.565 31994.137 -0.0067359218 0.22520413 -0.014074014 -260.37159 33929.121 33930.98 31575.758 -0.0066478379 0.2222592 -0.013889972 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541227 -2.513221 -6.7920275) to (4.3541227 2.513221 6.7920275) with tilt (2.6803335e-08 -1.6958191e-06 -8.8382654e-09) triclinic box = (-4.3541227 -2.5138518 -6.7920275) to (4.3541227 2.5138518 6.7920275) with tilt (2.6803335e-08 -1.6958191e-06 -8.8382654e-09) triclinic box = (-4.3541227 -2.5138518 -6.7937323) to (4.3541227 2.5138518 6.7937323) with tilt (2.6803335e-08 -1.6958191e-06 -8.8382654e-09) triclinic box = (-4.3541227 -2.5138518 -6.7937323) to (4.3541227 2.5138518 6.7937323) with tilt (2.6810062e-08 -1.6958191e-06 -8.8382654e-09) triclinic box = (-4.3541227 -2.5138518 -6.7937323) to (4.3541227 2.5138518 6.7937323) with tilt (2.6810062e-08 -1.6962448e-06 -8.8382654e-09) triclinic box = (-4.3541227 -2.5138518 -6.7937323) to (4.3541227 2.5138518 6.7937323) with tilt (2.6810062e-08 -1.6962448e-06 -8.8404838e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803359 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002268921 estimated relative force accuracy = 6.8327882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.040588802 -11.290931 32100.435 32102.306 29983.242 -0.003430955 0.22418941 -0.0052690355 -260.37505 31680.666 31682.513 29591.159 -0.0033860893 0.22125774 -0.0052001337 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552153 -2.5138518 -6.7937323) to (4.3552153 2.5138518 6.7937323) with tilt (2.6810062e-08 -1.6962448e-06 -8.8404838e-09) triclinic box = (-4.3552153 -2.5144826 -6.7937323) to (4.3552153 2.5144826 6.7937323) with tilt (2.6810062e-08 -1.6962448e-06 -8.8404838e-09) triclinic box = (-4.3552153 -2.5144826 -6.7954371) to (4.3552153 2.5144826 6.7954371) with tilt (2.6810062e-08 -1.6962448e-06 -8.8404838e-09) triclinic box = (-4.3552153 -2.5144826 -6.7954371) to (4.3552153 2.5144826 6.7954371) with tilt (2.681679e-08 -1.6962448e-06 -8.8404838e-09) triclinic box = (-4.3552153 -2.5144826 -6.7954371) to (4.3552153 2.5144826 6.7954371) with tilt (2.681679e-08 -1.6966704e-06 -8.8404838e-09) triclinic box = (-4.3552153 -2.5144826 -6.7954371) to (4.3552153 2.5144826 6.7954371) with tilt (2.681679e-08 -1.6966704e-06 -8.8427023e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802206 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699385 estimated relative force accuracy = 6.8358525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.037848468 -11.291071 29833.804 29835.674 27981.286 -0.0086037187 0.22113021 0.00066244442 -260.37828 29443.675 29445.521 27615.382 -0.0084912102 0.21823855 0.00065378181 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3563079 -2.5144826 -6.7954371) to (4.3563079 2.5144826 6.7954371) with tilt (2.681679e-08 -1.6966704e-06 -8.8427023e-09) triclinic box = (-4.3563079 -2.5151134 -6.7954371) to (4.3563079 2.5151134 6.7954371) with tilt (2.681679e-08 -1.6966704e-06 -8.8427023e-09) triclinic box = (-4.3563079 -2.5151134 -6.797142) to (4.3563079 2.5151134 6.797142) with tilt (2.681679e-08 -1.6966704e-06 -8.8427023e-09) triclinic box = (-4.3563079 -2.5151134 -6.797142) to (4.3563079 2.5151134 6.797142) with tilt (2.6823518e-08 -1.6966704e-06 -8.8427023e-09) triclinic box = (-4.3563079 -2.5151134 -6.797142) to (4.3563079 2.5151134 6.797142) with tilt (2.6823518e-08 -1.6970961e-06 -8.8427023e-09) triclinic box = (-4.3563079 -2.5151134 -6.797142) to (4.3563079 2.5151134 6.797142) with tilt (2.6823518e-08 -1.6970961e-06 -8.8449207e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801052 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709573 estimated relative force accuracy = 6.8389205e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.035116947 -11.291202 27579.126 27580.996 25990.877 -0.0083469249 0.2164239 0.0060925451 -260.38131 27218.481 27220.327 25651.002 -0.0082377744 0.21359378 0.0060128745 Loop time of 6.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3574006 -2.5151134 -6.797142) to (4.3574006 2.5151134 6.797142) with tilt (2.6823518e-08 -1.6970961e-06 -8.8449207e-09) triclinic box = (-4.3574006 -2.5157443 -6.797142) to (4.3574006 2.5157443 6.797142) with tilt (2.6823518e-08 -1.6970961e-06 -8.8449207e-09) triclinic box = (-4.3574006 -2.5157443 -6.7988468) to (4.3574006 2.5157443 6.7988468) with tilt (2.6823518e-08 -1.6970961e-06 -8.8449207e-09) triclinic box = (-4.3574006 -2.5157443 -6.7988468) to (4.3574006 2.5157443 6.7988468) with tilt (2.6830246e-08 -1.6970961e-06 -8.8449207e-09) triclinic box = (-4.3574006 -2.5157443 -6.7988468) to (4.3574006 2.5157443 6.7988468) with tilt (2.6830246e-08 -1.6975217e-06 -8.8449207e-09) triclinic box = (-4.3574006 -2.5157443 -6.7988468) to (4.3574006 2.5157443 6.7988468) with tilt (2.6830246e-08 -1.6975217e-06 -8.8471392e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799898 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719773 estimated relative force accuracy = 6.8419923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.032395383 -11.291319 25337.989 25339.828 24010.536 -0.010297169 0.21978991 0.0028132079 -260.38401 25006.651 25008.466 23696.557 -0.010162516 0.21691577 0.0027764203 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584932 -2.5157443 -6.7988468) to (4.3584932 2.5157443 6.7988468) with tilt (2.6830246e-08 -1.6975217e-06 -8.8471392e-09) triclinic box = (-4.3584932 -2.5163751 -6.7988468) to (4.3584932 2.5163751 6.7988468) with tilt (2.6830246e-08 -1.6975217e-06 -8.8471392e-09) triclinic box = (-4.3584932 -2.5163751 -6.8005516) to (4.3584932 2.5163751 6.8005516) with tilt (2.6830246e-08 -1.6975217e-06 -8.8471392e-09) triclinic box = (-4.3584932 -2.5163751 -6.8005516) to (4.3584932 2.5163751 6.8005516) with tilt (2.6836973e-08 -1.6975217e-06 -8.8471392e-09) triclinic box = (-4.3584932 -2.5163751 -6.8005516) to (4.3584932 2.5163751 6.8005516) with tilt (2.6836973e-08 -1.6979474e-06 -8.8471392e-09) triclinic box = (-4.3584932 -2.5163751 -6.8005516) to (4.3584932 2.5163751 6.8005516) with tilt (2.6836973e-08 -1.6979474e-06 -8.8493576e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798744 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729986 estimated relative force accuracy = 6.8450677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.029689978 -11.291429 23105.943 23107.79 22040.069 -0.0049064667 0.21867914 -0.0067217766 -260.38654 22803.793 22805.615 21751.856 -0.0048423062 0.21581954 -0.0066338778 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595858 -2.5163751 -6.8005516) to (4.3595858 2.5163751 6.8005516) with tilt (2.6836973e-08 -1.6979474e-06 -8.8493576e-09) triclinic box = (-4.3595858 -2.5170059 -6.8005516) to (4.3595858 2.5170059 6.8005516) with tilt (2.6836973e-08 -1.6979474e-06 -8.8493576e-09) triclinic box = (-4.3595858 -2.5170059 -6.8022564) to (4.3595858 2.5170059 6.8022564) with tilt (2.6836973e-08 -1.6979474e-06 -8.8493576e-09) triclinic box = (-4.3595858 -2.5170059 -6.8022564) to (4.3595858 2.5170059 6.8022564) with tilt (2.6843701e-08 -1.6979474e-06 -8.8493576e-09) triclinic box = (-4.3595858 -2.5170059 -6.8022564) to (4.3595858 2.5170059 6.8022564) with tilt (2.6843701e-08 -1.698373e-06 -8.8493576e-09) triclinic box = (-4.3595858 -2.5170059 -6.8022564) to (4.3595858 2.5170059 6.8022564) with tilt (2.6843701e-08 -1.698373e-06 -8.851576e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797591 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740211 estimated relative force accuracy = 6.8481469e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.02699547 -11.291526 20885.502 20887.339 20079.358 -0.0070724416 0.2105587 2.4334061e-06 -260.38877 20612.388 20614.201 19816.786 -0.0069799571 0.20780528 2.4015851e-06 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606785 -2.5170059 -6.8022564) to (4.3606785 2.5170059 6.8022564) with tilt (2.6843701e-08 -1.698373e-06 -8.851576e-09) triclinic box = (-4.3606785 -2.5176368 -6.8022564) to (4.3606785 2.5176368 6.8022564) with tilt (2.6843701e-08 -1.698373e-06 -8.851576e-09) triclinic box = (-4.3606785 -2.5176368 -6.8039613) to (4.3606785 2.5176368 6.8039613) with tilt (2.6843701e-08 -1.698373e-06 -8.851576e-09) triclinic box = (-4.3606785 -2.5176368 -6.8039613) to (4.3606785 2.5176368 6.8039613) with tilt (2.6850429e-08 -1.698373e-06 -8.851576e-09) triclinic box = (-4.3606785 -2.5176368 -6.8039613) to (4.3606785 2.5176368 6.8039613) with tilt (2.6850429e-08 -1.6987987e-06 -8.851576e-09) triclinic box = (-4.3606785 -2.5176368 -6.8039613) to (4.3606785 2.5176368 6.8039613) with tilt (2.6850429e-08 -1.6987987e-06 -8.8537945e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796437 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750448 estimated relative force accuracy = 6.8512298e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.024311772 -11.291619 18677.736 18679.587 18131.426 -0.010840037 0.21254172 0.0087092874 -260.39091 18433.492 18435.319 17894.326 -0.010698285 0.20976237 0.0085953984 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617711 -2.5176368 -6.8039613) to (4.3617711 2.5176368 6.8039613) with tilt (2.6850429e-08 -1.6987987e-06 -8.8537945e-09) triclinic box = (-4.3617711 -2.5182676 -6.8039613) to (4.3617711 2.5182676 6.8039613) with tilt (2.6850429e-08 -1.6987987e-06 -8.8537945e-09) triclinic box = (-4.3617711 -2.5182676 -6.8056661) to (4.3617711 2.5182676 6.8056661) with tilt (2.6850429e-08 -1.6987987e-06 -8.8537945e-09) triclinic box = (-4.3617711 -2.5182676 -6.8056661) to (4.3617711 2.5182676 6.8056661) with tilt (2.6857157e-08 -1.6987987e-06 -8.8537945e-09) triclinic box = (-4.3617711 -2.5182676 -6.8056661) to (4.3617711 2.5182676 6.8056661) with tilt (2.6857157e-08 -1.6992244e-06 -8.8537945e-09) triclinic box = (-4.3617711 -2.5182676 -6.8056661) to (4.3617711 2.5182676 6.8056661) with tilt (2.6857157e-08 -1.6992244e-06 -8.8560129e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795284 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760697 estimated relative force accuracy = 6.8543164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.02163881 -11.291701 16479.888 16481.758 16190.687 -0.0019647467 0.21654121 -0.007364428 -260.3928 16264.385 16266.231 15978.966 -0.0019390542 0.21370956 -0.0072681254 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628637 -2.5182676 -6.8056661) to (4.3628637 2.5182676 6.8056661) with tilt (2.6857157e-08 -1.6992244e-06 -8.8560129e-09) triclinic box = (-4.3628637 -2.5188984 -6.8056661) to (4.3628637 2.5188984 6.8056661) with tilt (2.6857157e-08 -1.6992244e-06 -8.8560129e-09) triclinic box = (-4.3628637 -2.5188984 -6.8073709) to (4.3628637 2.5188984 6.8073709) with tilt (2.6857157e-08 -1.6992244e-06 -8.8560129e-09) triclinic box = (-4.3628637 -2.5188984 -6.8073709) to (4.3628637 2.5188984 6.8073709) with tilt (2.6863884e-08 -1.6992244e-06 -8.8560129e-09) triclinic box = (-4.3628637 -2.5188984 -6.8073709) to (4.3628637 2.5188984 6.8073709) with tilt (2.6863884e-08 -1.69965e-06 -8.8560129e-09) triclinic box = (-4.3628637 -2.5188984 -6.8073709) to (4.3628637 2.5188984 6.8073709) with tilt (2.6863884e-08 -1.69965e-06 -8.8582314e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3079413 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770959 estimated relative force accuracy = 6.8574068e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.018980765 -11.291767 14295.647 14297.5 14260.411 -0.0032215749 0.21666903 0.0030049469 -260.39434 14108.707 14110.536 14073.931 -0.0031794472 0.21383571 0.002965652 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639563 -2.5188984 -6.8073709) to (4.3639563 2.5188984 6.8073709) with tilt (2.6863884e-08 -1.69965e-06 -8.8582314e-09) triclinic box = (-4.3639563 -2.5195292 -6.8073709) to (4.3639563 2.5195292 6.8073709) with tilt (2.6863884e-08 -1.69965e-06 -8.8582314e-09) triclinic box = (-4.3639563 -2.5195292 -6.8090757) to (4.3639563 2.5195292 6.8090757) with tilt (2.6863884e-08 -1.69965e-06 -8.8582314e-09) triclinic box = (-4.3639563 -2.5195292 -6.8090757) to (4.3639563 2.5195292 6.8090757) with tilt (2.6870612e-08 -1.69965e-06 -8.8582314e-09) triclinic box = (-4.3639563 -2.5195292 -6.8090757) to (4.3639563 2.5195292 6.8090757) with tilt (2.6870612e-08 -1.7000757e-06 -8.8582314e-09) triclinic box = (-4.3639563 -2.5195292 -6.8090757) to (4.3639563 2.5195292 6.8090757) with tilt (2.6870612e-08 -1.7000757e-06 -8.8604498e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792977 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781234 estimated relative force accuracy = 6.8605008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.016327896 -11.291825 12120.332 12122.183 12340.086 -0.011579336 0.20600946 0.0034629524 -260.39567 11961.838 11963.664 12178.718 -0.011427916 0.20331553 0.0034176683 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.365049 -2.5195292 -6.8090757) to (4.365049 2.5195292 6.8090757) with tilt (2.6870612e-08 -1.7000757e-06 -8.8604498e-09) triclinic box = (-4.365049 -2.5201601 -6.8090757) to (4.365049 2.5201601 6.8090757) with tilt (2.6870612e-08 -1.7000757e-06 -8.8604498e-09) triclinic box = (-4.365049 -2.5201601 -6.8107806) to (4.365049 2.5201601 6.8107806) with tilt (2.6870612e-08 -1.7000757e-06 -8.8604498e-09) triclinic box = (-4.365049 -2.5201601 -6.8107806) to (4.365049 2.5201601 6.8107806) with tilt (2.687734e-08 -1.7000757e-06 -8.8604498e-09) triclinic box = (-4.365049 -2.5201601 -6.8107806) to (4.365049 2.5201601 6.8107806) with tilt (2.687734e-08 -1.7005013e-06 -8.8604498e-09) triclinic box = (-4.365049 -2.5201601 -6.8107806) to (4.365049 2.5201601 6.8107806) with tilt (2.687734e-08 -1.7005013e-06 -8.8626682e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791824 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002279152 estimated relative force accuracy = 6.8635986e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.013688479 -11.291885 9955.6995 9957.5483 10429.049 0.00070277092 0.21175069 -9.5603154e-05 -260.39705 9825.5114 9827.3361 10292.671 0.00069358097 0.20898168 -9.4352977e-05 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661416 -2.5201601 -6.8107806) to (4.3661416 2.5201601 6.8107806) with tilt (2.687734e-08 -1.7005013e-06 -8.8626682e-09) triclinic box = (-4.3661416 -2.5207909 -6.8107806) to (4.3661416 2.5207909 6.8107806) with tilt (2.687734e-08 -1.7005013e-06 -8.8626682e-09) triclinic box = (-4.3661416 -2.5207909 -6.8124854) to (4.3661416 2.5207909 6.8124854) with tilt (2.687734e-08 -1.7005013e-06 -8.8626682e-09) triclinic box = (-4.3661416 -2.5207909 -6.8124854) to (4.3661416 2.5207909 6.8124854) with tilt (2.6884068e-08 -1.7005013e-06 -8.8626682e-09) triclinic box = (-4.3661416 -2.5207909 -6.8124854) to (4.3661416 2.5207909 6.8124854) with tilt (2.6884068e-08 -1.700927e-06 -8.8626682e-09) triclinic box = (-4.3661416 -2.5207909 -6.8124854) to (4.3661416 2.5207909 6.8124854) with tilt (2.6884068e-08 -1.700927e-06 -8.8648867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790671 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801819 estimated relative force accuracy = 6.8667001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.011056323 -11.291922 7803.2859 7805.1125 8528.1691 -0.0073277007 0.19820063 0.00087472171 -260.39792 7701.2444 7703.0471 8416.6485 -0.0072318783 0.19560882 0.0008632832 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672342 -2.5207909 -6.8124854) to (4.3672342 2.5207909 6.8124854) with tilt (2.6884068e-08 -1.700927e-06 -8.8648867e-09) triclinic box = (-4.3672342 -2.5214217 -6.8124854) to (4.3672342 2.5214217 6.8124854) with tilt (2.6884068e-08 -1.700927e-06 -8.8648867e-09) triclinic box = (-4.3672342 -2.5214217 -6.8141902) to (4.3672342 2.5214217 6.8141902) with tilt (2.6884068e-08 -1.700927e-06 -8.8648867e-09) triclinic box = (-4.3672342 -2.5214217 -6.8141902) to (4.3672342 2.5214217 6.8141902) with tilt (2.6890795e-08 -1.700927e-06 -8.8648867e-09) triclinic box = (-4.3672342 -2.5214217 -6.8141902) to (4.3672342 2.5214217 6.8141902) with tilt (2.6890795e-08 -1.7013526e-06 -8.8648867e-09) triclinic box = (-4.3672342 -2.5214217 -6.8141902) to (4.3672342 2.5214217 6.8141902) with tilt (2.6890795e-08 -1.7013526e-06 -8.8671051e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789518 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002281213 estimated relative force accuracy = 6.8698053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0084406502 -11.291956 5659.8353 5661.6878 6634.8871 -0.0074202933 0.19669083 0.0074610784 -260.3987 5585.8232 5587.6514 6548.1245 -0.0073232601 0.19411876 0.0073635119 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683268 -2.5214217 -6.8141902) to (4.3683268 2.5214217 6.8141902) with tilt (2.6890795e-08 -1.7013526e-06 -8.8671051e-09) triclinic box = (-4.3683268 -2.5220526 -6.8141902) to (4.3683268 2.5220526 6.8141902) with tilt (2.6890795e-08 -1.7013526e-06 -8.8671051e-09) triclinic box = (-4.3683268 -2.5220526 -6.8158951) to (4.3683268 2.5220526 6.8158951) with tilt (2.6890795e-08 -1.7013526e-06 -8.8671051e-09) triclinic box = (-4.3683268 -2.5220526 -6.8158951) to (4.3683268 2.5220526 6.8158951) with tilt (2.6897523e-08 -1.7013526e-06 -8.8671051e-09) triclinic box = (-4.3683268 -2.5220526 -6.8158951) to (4.3683268 2.5220526 6.8158951) with tilt (2.6897523e-08 -1.7017783e-06 -8.8671051e-09) triclinic box = (-4.3683268 -2.5220526 -6.8158951) to (4.3683268 2.5220526 6.8158951) with tilt (2.6897523e-08 -1.7017783e-06 -8.8693236e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788365 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822454 estimated relative force accuracy = 6.8729142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0058319588 -11.291981 3529.0689 3530.8926 4752.9408 -0.0089084538 0.19223001 0.0053266553 -260.39926 3482.9202 3484.72 4690.7879 -0.0087919603 0.18971627 0.0052570001 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694195 -2.5220526 -6.8158951) to (4.3694195 2.5220526 6.8158951) with tilt (2.6897523e-08 -1.7017783e-06 -8.8693236e-09) triclinic box = (-4.3694195 -2.5226834 -6.8158951) to (4.3694195 2.5226834 6.8158951) with tilt (2.6897523e-08 -1.7017783e-06 -8.8693236e-09) triclinic box = (-4.3694195 -2.5226834 -6.8175999) to (4.3694195 2.5226834 6.8175999) with tilt (2.6897523e-08 -1.7017783e-06 -8.8693236e-09) triclinic box = (-4.3694195 -2.5226834 -6.8175999) to (4.3694195 2.5226834 6.8175999) with tilt (2.6904251e-08 -1.7017783e-06 -8.8693236e-09) triclinic box = (-4.3694195 -2.5226834 -6.8175999) to (4.3694195 2.5226834 6.8175999) with tilt (2.6904251e-08 -1.702204e-06 -8.8693236e-09) triclinic box = (-4.3694195 -2.5226834 -6.8175999) to (4.3694195 2.5226834 6.8175999) with tilt (2.6904251e-08 -1.702204e-06 -8.871542e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787212 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002283279 estimated relative force accuracy = 6.8760268e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0035295104 -11.291996 1409.4195 1411.2342 2881.2903 -0.0059018189 0.1939407 0.009144798 -260.39961 1390.9889 1392.7799 2843.6124 -0.0058246424 0.19140459 0.009025214 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705121 -2.5226834 -6.8175999) to (4.3705121 2.5226834 6.8175999) with tilt (2.6904251e-08 -1.702204e-06 -8.871542e-09) triclinic box = (-4.3705121 -2.5233142 -6.8175999) to (4.3705121 2.5233142 6.8175999) with tilt (2.6904251e-08 -1.702204e-06 -8.871542e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6904251e-08 -1.702204e-06 -8.871542e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.702204e-06 -8.871542e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.871542e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843138 estimated relative force accuracy = 6.8791432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0019939212 -11.292 -700.81793 -698.97573 1019.3988 -0.0059715177 0.19047366 -0.0095620315 -260.39971 -691.65352 -689.83541 1006.0684 -0.0058934298 0.18798289 -0.0094369913 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3716047 -2.5233142 -6.8193047) to (4.3716047 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3716047 -2.523945 -6.8193047) to (4.3716047 2.523945 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3716047 -2.523945 -6.8210095) to (4.3716047 2.523945 6.8210095) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3716047 -2.523945 -6.8210095) to (4.3716047 2.523945 6.8210095) with tilt (2.6917706e-08 -1.7026296e-06 -8.8737604e-09) triclinic box = (-4.3716047 -2.523945 -6.8210095) to (4.3716047 2.523945 6.8210095) with tilt (2.6917706e-08 -1.7030553e-06 -8.8737604e-09) triclinic box = (-4.3716047 -2.523945 -6.8210095) to (4.3716047 2.523945 6.8210095) with tilt (2.6917706e-08 -1.7030553e-06 -8.8759789e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784906 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853499 estimated relative force accuracy = 6.8822632e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0019497087 -11.291988 -2798.5003 -2796.6751 -832.24859 -0.0018068298 0.18890961 0.0090742718 -260.39943 -2761.9051 -2760.1037 -821.3655 -0.0017832024 0.18643929 0.00895561 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726974 -2.523945 -6.8210095) to (4.3726974 2.523945 6.8210095) with tilt (2.6917706e-08 -1.7030553e-06 -8.8759789e-09) triclinic box = (-4.3726974 -2.5245759 -6.8210095) to (4.3726974 2.5245759 6.8210095) with tilt (2.6917706e-08 -1.7030553e-06 -8.8759789e-09) triclinic box = (-4.3726974 -2.5245759 -6.8227144) to (4.3726974 2.5245759 6.8227144) with tilt (2.6917706e-08 -1.7030553e-06 -8.8759789e-09) triclinic box = (-4.3726974 -2.5245759 -6.8227144) to (4.3726974 2.5245759 6.8227144) with tilt (2.6924434e-08 -1.7030553e-06 -8.8759789e-09) triclinic box = (-4.3726974 -2.5245759 -6.8227144) to (4.3726974 2.5245759 6.8227144) with tilt (2.6924434e-08 -1.7034809e-06 -8.8759789e-09) triclinic box = (-4.3726974 -2.5245759 -6.8227144) to (4.3726974 2.5245759 6.8227144) with tilt (2.6924434e-08 -1.7034809e-06 -8.8781973e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783753 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863872 estimated relative force accuracy = 6.885387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0045155653 -11.291981 -4886.4532 -4884.6353 -2676.1673 -0.0093661276 0.19341646 -0.0051350536 -260.39927 -4822.5544 -4820.7602 -2641.1718 -0.0092436492 0.19088721 -0.0050679039 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.37379 -2.5245759 -6.8227144) to (4.37379 2.5245759 6.8227144) with tilt (2.6924434e-08 -1.7034809e-06 -8.8781973e-09) triclinic box = (-4.37379 -2.5252067 -6.8227144) to (4.37379 2.5252067 6.8227144) with tilt (2.6924434e-08 -1.7034809e-06 -8.8781973e-09) triclinic box = (-4.37379 -2.5252067 -6.8244192) to (4.37379 2.5252067 6.8244192) with tilt (2.6924434e-08 -1.7034809e-06 -8.8781973e-09) triclinic box = (-4.37379 -2.5252067 -6.8244192) to (4.37379 2.5252067 6.8244192) with tilt (2.6931162e-08 -1.7034809e-06 -8.8781973e-09) triclinic box = (-4.37379 -2.5252067 -6.8244192) to (4.37379 2.5252067 6.8244192) with tilt (2.6931162e-08 -1.7039066e-06 -8.8781973e-09) triclinic box = (-4.37379 -2.5252067 -6.8244192) to (4.37379 2.5252067 6.8244192) with tilt (2.6931162e-08 -1.7039066e-06 -8.8804158e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.307826 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874257 estimated relative force accuracy = 6.8885145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0070730156 -11.291955 -6963.127 -6961.323 -4509.0533 -0.0060492487 0.18629818 0.00096569645 -260.39868 -6872.0721 -6870.2916 -4450.0896 -0.0059701443 0.18386201 0.00095306829 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748826 -2.5252067 -6.8244192) to (4.3748826 2.5252067 6.8244192) with tilt (2.6931162e-08 -1.7039066e-06 -8.8804158e-09) triclinic box = (-4.3748826 -2.5258375 -6.8244192) to (4.3748826 2.5258375 6.8244192) with tilt (2.6931162e-08 -1.7039066e-06 -8.8804158e-09) triclinic box = (-4.3748826 -2.5258375 -6.826124) to (4.3748826 2.5258375 6.826124) with tilt (2.6931162e-08 -1.7039066e-06 -8.8804158e-09) triclinic box = (-4.3748826 -2.5258375 -6.826124) to (4.3748826 2.5258375 6.826124) with tilt (2.693789e-08 -1.7039066e-06 -8.8804158e-09) triclinic box = (-4.3748826 -2.5258375 -6.826124) to (4.3748826 2.5258375 6.826124) with tilt (2.693789e-08 -1.7043322e-06 -8.8804158e-09) triclinic box = (-4.3748826 -2.5258375 -6.826124) to (4.3748826 2.5258375 6.826124) with tilt (2.693789e-08 -1.7043322e-06 -8.8826342e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781448 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884654 estimated relative force accuracy = 6.8916456e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.0096233999 -11.29191 -9024.0153 -9022.2193 -6332.4769 -0.0041781891 0.18525051 0.0021011329 -260.39763 -8906.0106 -8904.2381 -6249.6688 -0.004123552 0.18282804 0.0020736569 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759752 -2.5258375 -6.826124) to (4.3759752 2.5258375 6.826124) with tilt (2.693789e-08 -1.7043322e-06 -8.8826342e-09) triclinic box = (-4.3759752 -2.5264684 -6.826124) to (4.3759752 2.5264684 6.826124) with tilt (2.693789e-08 -1.7043322e-06 -8.8826342e-09) triclinic box = (-4.3759752 -2.5264684 -6.8278288) to (4.3759752 2.5264684 6.8278288) with tilt (2.693789e-08 -1.7043322e-06 -8.8826342e-09) triclinic box = (-4.3759752 -2.5264684 -6.8278288) to (4.3759752 2.5264684 6.8278288) with tilt (2.6944617e-08 -1.7043322e-06 -8.8826342e-09) triclinic box = (-4.3759752 -2.5264684 -6.8278288) to (4.3759752 2.5264684 6.8278288) with tilt (2.6944617e-08 -1.7047579e-06 -8.8826342e-09) triclinic box = (-4.3759752 -2.5264684 -6.8278288) to (4.3759752 2.5264684 6.8278288) with tilt (2.6944617e-08 -1.7047579e-06 -8.8848526e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780295 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022895064 estimated relative force accuracy = 6.8947805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.012154089 -11.291871 -11080.203 -11078.39 -8146.9296 -0.0066134839 0.18456614 -0.0011373172 -260.39673 -10935.31 -10933.521 -8040.3944 -0.0065270011 0.18215262 -0.0011224448 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770679 -2.5264684 -6.8278288) to (4.3770679 2.5264684 6.8278288) with tilt (2.6944617e-08 -1.7047579e-06 -8.8848526e-09) triclinic box = (-4.3770679 -2.5270992 -6.8278288) to (4.3770679 2.5270992 6.8278288) with tilt (2.6944617e-08 -1.7047579e-06 -8.8848526e-09) triclinic box = (-4.3770679 -2.5270992 -6.8295337) to (4.3770679 2.5270992 6.8295337) with tilt (2.6944617e-08 -1.7047579e-06 -8.8848526e-09) triclinic box = (-4.3770679 -2.5270992 -6.8295337) to (4.3770679 2.5270992 6.8295337) with tilt (2.6951345e-08 -1.7047579e-06 -8.8848526e-09) triclinic box = (-4.3770679 -2.5270992 -6.8295337) to (4.3770679 2.5270992 6.8295337) with tilt (2.6951345e-08 -1.7051836e-06 -8.8848526e-09) triclinic box = (-4.3770679 -2.5270992 -6.8295337) to (4.3770679 2.5270992 6.8295337) with tilt (2.6951345e-08 -1.7051836e-06 -8.8870711e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779143 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905486 estimated relative force accuracy = 6.8979191e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.014679702 -11.291819 -13124.71 -13122.947 -9952.163 -0.011602903 0.18020432 0.0023073985 -260.39554 -12953.082 -12951.342 -9822.0213 -0.011451175 0.17784784 0.0022772253 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781605 -2.5270992 -6.8295337) to (4.3781605 2.5270992 6.8295337) with tilt (2.6951345e-08 -1.7051836e-06 -8.8870711e-09) triclinic box = (-4.3781605 -2.52773 -6.8295337) to (4.3781605 2.52773 6.8295337) with tilt (2.6951345e-08 -1.7051836e-06 -8.8870711e-09) triclinic box = (-4.3781605 -2.52773 -6.8312385) to (4.3781605 2.52773 6.8312385) with tilt (2.6951345e-08 -1.7051836e-06 -8.8870711e-09) triclinic box = (-4.3781605 -2.52773 -6.8312385) to (4.3781605 2.52773 6.8312385) with tilt (2.6958073e-08 -1.7051836e-06 -8.8870711e-09) triclinic box = (-4.3781605 -2.52773 -6.8312385) to (4.3781605 2.52773 6.8312385) with tilt (2.6958073e-08 -1.7056092e-06 -8.8870711e-09) triclinic box = (-4.3781605 -2.52773 -6.8312385) to (4.3781605 2.52773 6.8312385) with tilt (2.6958073e-08 -1.7056092e-06 -8.8892895e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077799 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291592 estimated relative force accuracy = 6.9010614e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.017191705 -11.291759 -15159.281 -15157.477 -11748.32 -0.0075675508 0.17911858 0.0072058818 -260.39415 -14961.047 -14959.266 -11594.691 -0.0074685919 0.1767763 0.0071116524 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792531 -2.52773 -6.8312385) to (4.3792531 2.52773 6.8312385) with tilt (2.6958073e-08 -1.7056092e-06 -8.8892895e-09) triclinic box = (-4.3792531 -2.5283608 -6.8312385) to (4.3792531 2.5283608 6.8312385) with tilt (2.6958073e-08 -1.7056092e-06 -8.8892895e-09) triclinic box = (-4.3792531 -2.5283608 -6.8329433) to (4.3792531 2.5283608 6.8329433) with tilt (2.6958073e-08 -1.7056092e-06 -8.8892895e-09) triclinic box = (-4.3792531 -2.5283608 -6.8329433) to (4.3792531 2.5283608 6.8329433) with tilt (2.6964801e-08 -1.7056092e-06 -8.8892895e-09) triclinic box = (-4.3792531 -2.5283608 -6.8329433) to (4.3792531 2.5283608 6.8329433) with tilt (2.6964801e-08 -1.7060349e-06 -8.8892895e-09) triclinic box = (-4.3792531 -2.5283608 -6.8329433) to (4.3792531 2.5283608 6.8329433) with tilt (2.6964801e-08 -1.7060349e-06 -8.891508e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776838 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926367 estimated relative force accuracy = 6.9042074e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.019690363 -11.291683 -17183.074 -17181.279 -13533.564 -0.010996984 0.17295252 -0.0040344786 -260.39239 -16958.375 -16956.604 -13356.589 -0.010853179 0.17069086 -0.0039817208 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803458 -2.5283608 -6.8329433) to (4.3803458 2.5283608 6.8329433) with tilt (2.6964801e-08 -1.7060349e-06 -8.891508e-09) triclinic box = (-4.3803458 -2.5289917 -6.8329433) to (4.3803458 2.5289917 6.8329433) with tilt (2.6964801e-08 -1.7060349e-06 -8.891508e-09) triclinic box = (-4.3803458 -2.5289917 -6.8346481) to (4.3803458 2.5289917 6.8346481) with tilt (2.6964801e-08 -1.7060349e-06 -8.891508e-09) triclinic box = (-4.3803458 -2.5289917 -6.8346481) to (4.3803458 2.5289917 6.8346481) with tilt (2.6971528e-08 -1.7060349e-06 -8.891508e-09) triclinic box = (-4.3803458 -2.5289917 -6.8346481) to (4.3803458 2.5289917 6.8346481) with tilt (2.6971528e-08 -1.7064605e-06 -8.891508e-09) triclinic box = (-4.3803458 -2.5289917 -6.8346481) to (4.3803458 2.5289917 6.8346481) with tilt (2.6971528e-08 -1.7064605e-06 -8.8937264e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775685 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936826 estimated relative force accuracy = 6.9073571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.022179954 -11.291597 -19192.017 -19190.205 -15310.948 -0.006564818 0.18181674 0.0024151224 -260.39042 -18941.048 -18939.259 -15110.731 -0.0064789716 0.17943917 0.0023835405 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814384 -2.5289917 -6.8346481) to (4.3814384 2.5289917 6.8346481) with tilt (2.6971528e-08 -1.7064605e-06 -8.8937264e-09) triclinic box = (-4.3814384 -2.5296225 -6.8346481) to (4.3814384 2.5296225 6.8346481) with tilt (2.6971528e-08 -1.7064605e-06 -8.8937264e-09) triclinic box = (-4.3814384 -2.5296225 -6.836353) to (4.3814384 2.5296225 6.836353) with tilt (2.6971528e-08 -1.7064605e-06 -8.8937264e-09) triclinic box = (-4.3814384 -2.5296225 -6.836353) to (4.3814384 2.5296225 6.836353) with tilt (2.6978256e-08 -1.7064605e-06 -8.8937264e-09) triclinic box = (-4.3814384 -2.5296225 -6.836353) to (4.3814384 2.5296225 6.836353) with tilt (2.6978256e-08 -1.7068862e-06 -8.8937264e-09) triclinic box = (-4.3814384 -2.5296225 -6.836353) to (4.3814384 2.5296225 6.836353) with tilt (2.6978256e-08 -1.7068862e-06 -8.8959448e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774533 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947297 estimated relative force accuracy = 6.9105104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.024665745 -11.291507 -21194.792 -21193.005 -17079.312 -0.0040936927 0.16818942 0.0020269163 -260.38834 -20917.633 -20915.87 -16855.971 -0.0040401606 0.16599006 0.0020004108 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.382531 -2.5296225 -6.836353) to (4.382531 2.5296225 6.836353) with tilt (2.6978256e-08 -1.7068862e-06 -8.8959448e-09) triclinic box = (-4.382531 -2.5302533 -6.836353) to (4.382531 2.5302533 6.836353) with tilt (2.6978256e-08 -1.7068862e-06 -8.8959448e-09) triclinic box = (-4.382531 -2.5302533 -6.8380578) to (4.382531 2.5302533 6.8380578) with tilt (2.6978256e-08 -1.7068862e-06 -8.8959448e-09) triclinic box = (-4.382531 -2.5302533 -6.8380578) to (4.382531 2.5302533 6.8380578) with tilt (2.6984984e-08 -1.7068862e-06 -8.8959448e-09) triclinic box = (-4.382531 -2.5302533 -6.8380578) to (4.382531 2.5302533 6.8380578) with tilt (2.6984984e-08 -1.7073118e-06 -8.8959448e-09) triclinic box = (-4.382531 -2.5302533 -6.8380578) to (4.382531 2.5302533 6.8380578) with tilt (2.6984984e-08 -1.7073118e-06 -8.8981633e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773381 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957781 estimated relative force accuracy = 6.9136675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.027134105 -11.291409 -23187.078 -23185.324 -18837.892 -0.0034736084 0.16747727 0.009520473 -260.38607 -22883.866 -22882.136 -18591.554 -0.003428185 0.16528721 0.0093959763 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836236 -2.5302533 -6.8380578) to (4.3836236 2.5302533 6.8380578) with tilt (2.6984984e-08 -1.7073118e-06 -8.8981633e-09) triclinic box = (-4.3836236 -2.5308842 -6.8380578) to (4.3836236 2.5308842 6.8380578) with tilt (2.6984984e-08 -1.7073118e-06 -8.8981633e-09) triclinic box = (-4.3836236 -2.5308842 -6.8397626) to (4.3836236 2.5308842 6.8397626) with tilt (2.6984984e-08 -1.7073118e-06 -8.8981633e-09) triclinic box = (-4.3836236 -2.5308842 -6.8397626) to (4.3836236 2.5308842 6.8397626) with tilt (2.6991712e-08 -1.7073118e-06 -8.8981633e-09) triclinic box = (-4.3836236 -2.5308842 -6.8397626) to (4.3836236 2.5308842 6.8397626) with tilt (2.6991712e-08 -1.7077375e-06 -8.8981633e-09) triclinic box = (-4.3836236 -2.5308842 -6.8397626) to (4.3836236 2.5308842 6.8397626) with tilt (2.6991712e-08 -1.7077375e-06 -8.9003817e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772229 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968277 estimated relative force accuracy = 6.9168283e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.029590739 -11.291296 -25169.299 -25167.512 -20586.431 -0.010492944 0.16692715 -0.002975808 -260.38347 -24840.167 -24838.403 -20317.228 -0.010355731 0.16474429 -0.0029368942 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847163 -2.5308842 -6.8397626) to (4.3847163 2.5308842 6.8397626) with tilt (2.6991712e-08 -1.7077375e-06 -8.9003817e-09) triclinic box = (-4.3847163 -2.531515 -6.8397626) to (4.3847163 2.531515 6.8397626) with tilt (2.6991712e-08 -1.7077375e-06 -8.9003817e-09) triclinic box = (-4.3847163 -2.531515 -6.8414674) to (4.3847163 2.531515 6.8414674) with tilt (2.6991712e-08 -1.7077375e-06 -8.9003817e-09) triclinic box = (-4.3847163 -2.531515 -6.8414674) to (4.3847163 2.531515 6.8414674) with tilt (2.6998439e-08 -1.7077375e-06 -8.9003817e-09) triclinic box = (-4.3847163 -2.531515 -6.8414674) to (4.3847163 2.531515 6.8414674) with tilt (2.6998439e-08 -1.7081632e-06 -8.9003817e-09) triclinic box = (-4.3847163 -2.531515 -6.8414674) to (4.3847163 2.531515 6.8414674) with tilt (2.6998439e-08 -1.7081632e-06 -8.9026002e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771077 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978785 estimated relative force accuracy = 6.9199928e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.032044873 -11.291187 -27141.897 -27140.106 -22328.036 -0.0095228728 0.16594751 0.0012161741 -260.38096 -26786.969 -26785.202 -22036.058 -0.0093983447 0.16377746 0.0012002705 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3858089 -2.531515 -6.8414674) to (4.3858089 2.531515 6.8414674) with tilt (2.6998439e-08 -1.7081632e-06 -8.9026002e-09) triclinic box = (-4.3858089 -2.5321458 -6.8414674) to (4.3858089 2.5321458 6.8414674) with tilt (2.6998439e-08 -1.7081632e-06 -8.9026002e-09) triclinic box = (-4.3858089 -2.5321458 -6.8431723) to (4.3858089 2.5321458 6.8431723) with tilt (2.6998439e-08 -1.7081632e-06 -8.9026002e-09) triclinic box = (-4.3858089 -2.5321458 -6.8431723) to (4.3858089 2.5321458 6.8431723) with tilt (2.7005167e-08 -1.7081632e-06 -8.9026002e-09) triclinic box = (-4.3858089 -2.5321458 -6.8431723) to (4.3858089 2.5321458 6.8431723) with tilt (2.7005167e-08 -1.7085888e-06 -8.9026002e-09) triclinic box = (-4.3858089 -2.5321458 -6.8431723) to (4.3858089 2.5321458 6.8431723) with tilt (2.7005167e-08 -1.7085888e-06 -8.9048186e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769925 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989305 estimated relative force accuracy = 6.9231609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.034485455 -11.291059 -29103.152 -29101.366 -24059.73 0.0020466184 0.15933041 -0.00058938148 -260.378 -28722.578 -28720.815 -23745.108 0.0020198553 0.15724689 -0.00058167429 Loop time of 6.3e-07 on 1 procs for 0 steps with 60 atoms 158.7% 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 | | 6.3e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3869015 -2.5321458 -6.8431723) to (4.3869015 2.5321458 6.8431723) with tilt (2.7005167e-08 -1.7085888e-06 -8.9048186e-09) triclinic box = (-4.3869015 -2.5327766 -6.8431723) to (4.3869015 2.5327766 6.8431723) with tilt (2.7005167e-08 -1.7085888e-06 -8.9048186e-09) triclinic box = (-4.3869015 -2.5327766 -6.8448771) to (4.3869015 2.5327766 6.8448771) with tilt (2.7005167e-08 -1.7085888e-06 -8.9048186e-09) triclinic box = (-4.3869015 -2.5327766 -6.8448771) to (4.3869015 2.5327766 6.8448771) with tilt (2.7011895e-08 -1.7085888e-06 -8.9048186e-09) triclinic box = (-4.3869015 -2.5327766 -6.8448771) to (4.3869015 2.5327766 6.8448771) with tilt (2.7011895e-08 -1.7090145e-06 -8.9048186e-09) triclinic box = (-4.3869015 -2.5327766 -6.8448771) to (4.3869015 2.5327766 6.8448771) with tilt (2.7011895e-08 -1.7090145e-06 -8.907037e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768773 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999838 estimated relative force accuracy = 6.9263328e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.036911118 -11.29092 -31054.27 -31052.512 -25781.143 -0.0076000533 0.1649755 -0.0099134552 -260.37481 -30648.182 -30646.447 -25444.01 -0.0075006694 0.16281816 -0.0097838196 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879942 -2.5327766 -6.8448771) to (4.3879942 2.5327766 6.8448771) with tilt (2.7011895e-08 -1.7090145e-06 -8.907037e-09) triclinic box = (-4.3879942 -2.5334075 -6.8448771) to (4.3879942 2.5334075 6.8448771) with tilt (2.7011895e-08 -1.7090145e-06 -8.907037e-09) triclinic box = (-4.3879942 -2.5334075 -6.8465819) to (4.3879942 2.5334075 6.8465819) with tilt (2.7011895e-08 -1.7090145e-06 -8.907037e-09) triclinic box = (-4.3879942 -2.5334075 -6.8465819) to (4.3879942 2.5334075 6.8465819) with tilt (2.7018623e-08 -1.7090145e-06 -8.907037e-09) triclinic box = (-4.3879942 -2.5334075 -6.8465819) to (4.3879942 2.5334075 6.8465819) with tilt (2.7018623e-08 -1.7094401e-06 -8.907037e-09) triclinic box = (-4.3879942 -2.5334075 -6.8465819) to (4.3879942 2.5334075 6.8465819) with tilt (2.7018623e-08 -1.7094401e-06 -8.9092555e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767621 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010382 estimated relative force accuracy = 6.9295083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.039330116 -11.290781 -32996.922 -32995.163 -27495.082 -0.0079574464 0.16387957 -0.0047077517 -260.37159 -32565.43 -32563.695 -27135.536 -0.007853389 0.16173656 -0.0046461897 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890868 -2.5334075 -6.8465819) to (4.3890868 2.5334075 6.8465819) with tilt (2.7018623e-08 -1.7094401e-06 -8.9092555e-09) triclinic box = (-4.3890868 -2.5340383 -6.8465819) to (4.3890868 2.5340383 6.8465819) with tilt (2.7018623e-08 -1.7094401e-06 -8.9092555e-09) triclinic box = (-4.3890868 -2.5340383 -6.8482868) to (4.3890868 2.5340383 6.8482868) with tilt (2.7018623e-08 -1.7094401e-06 -8.9092555e-09) triclinic box = (-4.3890868 -2.5340383 -6.8482868) to (4.3890868 2.5340383 6.8482868) with tilt (2.702535e-08 -1.7094401e-06 -8.9092555e-09) triclinic box = (-4.3890868 -2.5340383 -6.8482868) to (4.3890868 2.5340383 6.8482868) with tilt (2.702535e-08 -1.7098658e-06 -8.9092555e-09) triclinic box = (-4.3890868 -2.5340383 -6.8482868) to (4.3890868 2.5340383 6.8482868) with tilt (2.702535e-08 -1.7098658e-06 -8.9114739e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076647 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020939 estimated relative force accuracy = 6.9326875e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.041742067 -11.290631 -34927.99 -34926.244 -29199.989 -0.0083461125 0.15959446 0.0043753888 -260.36813 -34471.246 -34469.523 -28818.149 -0.0082369726 0.15750748 0.004318173 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901794 -2.5340383 -6.8482868) to (4.3901794 2.5340383 6.8482868) with tilt (2.702535e-08 -1.7098658e-06 -8.9114739e-09) triclinic box = (-4.3901794 -2.5346691 -6.8482868) to (4.3901794 2.5346691 6.8482868) with tilt (2.702535e-08 -1.7098658e-06 -8.9114739e-09) triclinic box = (-4.3901794 -2.5346691 -6.8499916) to (4.3901794 2.5346691 6.8499916) with tilt (2.702535e-08 -1.7098658e-06 -8.9114739e-09) triclinic box = (-4.3901794 -2.5346691 -6.8499916) to (4.3901794 2.5346691 6.8499916) with tilt (2.7032078e-08 -1.7098658e-06 -8.9114739e-09) triclinic box = (-4.3901794 -2.5346691 -6.8499916) to (4.3901794 2.5346691 6.8499916) with tilt (2.7032078e-08 -1.7102914e-06 -8.9114739e-09) triclinic box = (-4.3901794 -2.5346691 -6.8499916) to (4.3901794 2.5346691 6.8499916) with tilt (2.7032078e-08 -1.7102914e-06 -8.9136924e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765318 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031509 estimated relative force accuracy = 6.9358705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.044141475 -11.290467 -36848.8 -36847.041 -30895.752 -0.0059965996 0.15165783 0.012027561 -260.36435 -36366.938 -36365.202 -30491.737 -0.0059181836 0.14967464 0.01187028 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.391272 -2.5346691 -6.8499916) to (4.391272 2.5346691 6.8499916) with tilt (2.7032078e-08 -1.7102914e-06 -8.9136924e-09) triclinic box = (-4.391272 -2.5353 -6.8499916) to (4.391272 2.5353 6.8499916) with tilt (2.7032078e-08 -1.7102914e-06 -8.9136924e-09) triclinic box = (-4.391272 -2.5353 -6.8516964) to (4.391272 2.5353 6.8516964) with tilt (2.7032078e-08 -1.7102914e-06 -8.9136924e-09) triclinic box = (-4.391272 -2.5353 -6.8516964) to (4.391272 2.5353 6.8516964) with tilt (2.7038806e-08 -1.7102914e-06 -8.9136924e-09) triclinic box = (-4.391272 -2.5353 -6.8516964) to (4.391272 2.5353 6.8516964) with tilt (2.7038806e-08 -1.7107171e-06 -8.9136924e-09) triclinic box = (-4.391272 -2.5353 -6.8516964) to (4.391272 2.5353 6.8516964) with tilt (2.7038806e-08 -1.7107171e-06 -8.9159108e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764166 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002304209 estimated relative force accuracy = 6.9390571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.046525923 -11.2903 -38761.109 -38759.348 -32582.725 -0.0015161516 0.15150622 0.010080207 -260.36051 -38254.24 -38252.502 -32156.649 -0.0014963253 0.14952501 0.0099483903 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923647 -2.5353 -6.8516964) to (4.3923647 2.5353 6.8516964) with tilt (2.7038806e-08 -1.7107171e-06 -8.9159108e-09) triclinic box = (-4.3923647 -2.5359308 -6.8516964) to (4.3923647 2.5359308 6.8516964) with tilt (2.7038806e-08 -1.7107171e-06 -8.9159108e-09) triclinic box = (-4.3923647 -2.5359308 -6.8534012) to (4.3923647 2.5359308 6.8534012) with tilt (2.7038806e-08 -1.7107171e-06 -8.9159108e-09) triclinic box = (-4.3923647 -2.5359308 -6.8534012) to (4.3923647 2.5359308 6.8534012) with tilt (2.7045534e-08 -1.7107171e-06 -8.9159108e-09) triclinic box = (-4.3923647 -2.5359308 -6.8534012) to (4.3923647 2.5359308 6.8534012) with tilt (2.7045534e-08 -1.7111428e-06 -8.9159108e-09) triclinic box = (-4.3923647 -2.5359308 -6.8534012) to (4.3923647 2.5359308 6.8534012) with tilt (2.7045534e-08 -1.7111428e-06 -8.9181292e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763015 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052684 estimated relative force accuracy = 6.9422474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 386 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0.048909412 -11.29012 -40662.516 -40660.774 -34260.168 -0.0061349483 0.15437043 -0.00056320873 -260.35635 -40130.783 -40129.064 -33812.157 -0.0060547232 0.15235177 -0.0005558438 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 125.14018274727122559 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705121 -2.5359308 -6.8534012) to (4.3705121 2.5359308 6.8534012) with tilt (2.7045534e-08 -1.7111428e-06 -8.9181292e-09) triclinic box = (-4.3705121 -2.5233142 -6.8534012) to (4.3705121 2.5233142 6.8534012) with tilt (2.7045534e-08 -1.7111428e-06 -8.9181292e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.7045534e-08 -1.7111428e-06 -8.9181292e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7111428e-06 -8.9181292e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.9181292e-09) triclinic box = (-4.3705121 -2.5233142 -6.8193047) to (4.3705121 2.5233142 6.8193047) with tilt (2.6910979e-08 -1.7026296e-06 -8.8737604e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843138 estimated relative force accuracy = 6.8791432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 386 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 386 0 -11.292 -700.81793 -698.97573 1019.3988 -0.0059715118 0.19047366 -0.0095620331 -260.39971 -691.65352 -689.83541 1006.0684 -0.0058934239 0.18798289 -0.0094369929 389 0 -11.292 -691.20967 -689.39097 1013.5122 -0.0025567175 0.19504964 0.0038419687 -260.39971 -682.1709 -680.37598 1000.2588 -0.002523284 0.19249903 0.0037917283 Loop time of 0.0680695 on 1 procs for 3 steps with 60 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 = -260.399705070677 -260.399706943905 -260.399706943905 Force two-norm initial, final = 12.304072 12.185708 Force max component initial, final = 8.8274826 8.7764689 Final line search alpha, max atom move = 2.7817637e-09 2.4414062e-08 Iterations, force evaluations = 3 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021746 | 0.021746 | 0.021746 | 0.0 | 31.95 Bond | 6.771e-06 | 6.771e-06 | 6.771e-06 | 0.0 | 0.01 Kspace | 0.015825 | 0.015825 | 0.015825 | 0.0 | 23.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049441 | 0.00049441 | 0.00049441 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1949e-05 | 1.1949e-05 | 1.1949e-05 | 0.0 | 0.02 Other | | 0.02999 | | | 44.05 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786062 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843092 estimated relative force accuracy = 6.8791295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 389 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 389 0.0020534951 -11.292 -691.20972 -689.39102 1013.5116 -0.0025567187 0.19504988 0.0038419432 -260.39971 -682.17095 -680.37603 1000.2582 -0.0025232852 0.19249927 0.0037917031 405 0.0020034044 -11.292 -693.55176 -691.7268 1015.2867 -0.0055357195 0.19582256 -0.0010419787 -260.3997 -684.48237 -682.68127 1002.0101 -0.0054633304 0.19326184 -0.0010283531 Loop time of 0.0218102 on 1 procs for 16 steps with 60 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 = -260.399706944074 -260.39970545514 -260.399704270604 Force two-norm initial, final = 0.23751272 0.23035527 Force max component initial, final = 0.047354723 0.046199603 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 16 17 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012379 | 0.012379 | 0.012379 | 0.0 | 56.76 Bond | 4.169e-06 | 4.169e-06 | 4.169e-06 | 0.0 | 0.02 Kspace | 0.0090464 | 0.0090464 | 0.0090464 | 0.0 | 41.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029765 | 0.00029765 | 0.00029765 | 0.0 | 1.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-05 | | | 0.38 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 15 =========================== Changing box ... triclinic box = (-4.3486499 -2.5233086 -6.8193267) to (4.3486499 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.3486499 -2.5106921 -6.8193267) to (4.3486499 2.5106921 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.3486499 -2.5106921 -6.78523) to (4.3486499 2.5106921 6.78523) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.3486499 -2.5106921 -6.78523) to (4.3486499 2.5106921 6.78523) with tilt (2.6497862e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.3486499 -2.5106921 -6.78523) to (4.3486499 2.5106921 6.78523) with tilt (2.6497862e-08 -1.6907603e-06 -8.9277545e-09) triclinic box = (-4.3486499 -2.5106921 -6.78523) to (4.3486499 2.5106921 6.78523) with tilt (2.6497862e-08 -1.6907603e-06 -8.8831157e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809133 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638475 estimated relative force accuracy = 6.8175094e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.054453492 -11.290072 43616.712 43618.58 40139.672 0.00044812193 0.2394463 0.0046235565 -260.35524 43046.348 43048.191 39614.776 0.00044226196 0.23631513 0.0045630955 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497425 -2.5106921 -6.78523) to (4.3497425 2.5106921 6.78523) with tilt (2.6497862e-08 -1.6907603e-06 -8.8831157e-09) triclinic box = (-4.3497425 -2.5113229 -6.78523) to (4.3497425 2.5113229 6.78523) with tilt (2.6497862e-08 -1.6907603e-06 -8.8831157e-09) triclinic box = (-4.3497425 -2.5113229 -6.7869349) to (4.3497425 2.5113229 6.7869349) with tilt (2.6497862e-08 -1.6907603e-06 -8.8831157e-09) triclinic box = (-4.3497425 -2.5113229 -6.7869349) to (4.3497425 2.5113229 6.7869349) with tilt (2.650452e-08 -1.6907603e-06 -8.8831157e-09) triclinic box = (-4.3497425 -2.5113229 -6.7869349) to (4.3497425 2.5113229 6.7869349) with tilt (2.650452e-08 -1.6911851e-06 -8.8831157e-09) triclinic box = (-4.3497425 -2.5113229 -6.7869349) to (4.3497425 2.5113229 6.7869349) with tilt (2.650452e-08 -1.6911851e-06 -8.8853476e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807979 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648588 estimated relative force accuracy = 6.820555e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.051654877 -11.290266 41291.009 41292.901 38086.816 -0.011509096 0.23409024 -0.0030759951 -260.35973 40751.057 40752.925 37588.765 -0.011358594 0.2310291 -0.0030357711 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508352 -2.5113229 -6.7869349) to (4.3508352 2.5113229 6.7869349) with tilt (2.650452e-08 -1.6911851e-06 -8.8853476e-09) triclinic box = (-4.3508352 -2.5119538 -6.7869349) to (4.3508352 2.5119538 6.7869349) with tilt (2.650452e-08 -1.6911851e-06 -8.8853476e-09) triclinic box = (-4.3508352 -2.5119538 -6.7886397) to (4.3508352 2.5119538 6.7886397) with tilt (2.650452e-08 -1.6911851e-06 -8.8853476e-09) triclinic box = (-4.3508352 -2.5119538 -6.7886397) to (4.3508352 2.5119538 6.7886397) with tilt (2.6511177e-08 -1.6911851e-06 -8.8853476e-09) triclinic box = (-4.3508352 -2.5119538 -6.7886397) to (4.3508352 2.5119538 6.7886397) with tilt (2.6511177e-08 -1.6916099e-06 -8.8853476e-09) triclinic box = (-4.3508352 -2.5119538 -6.7886397) to (4.3508352 2.5119538 6.7886397) with tilt (2.6511177e-08 -1.6916099e-06 -8.8875796e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806825 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658714 estimated relative force accuracy = 6.8236043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.04887368 -11.290443 38978.18 38980.042 36044.858 -0.010447881 0.22909452 -0.0010395693 -260.3638 38468.473 38470.311 35573.509 -0.010311257 0.22609871 -0.0010259751 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519278 -2.5119538 -6.7886397) to (4.3519278 2.5119538 6.7886397) with tilt (2.6511177e-08 -1.6916099e-06 -8.8875796e-09) triclinic box = (-4.3519278 -2.5125846 -6.7886397) to (4.3519278 2.5125846 6.7886397) with tilt (2.6511177e-08 -1.6916099e-06 -8.8875796e-09) triclinic box = (-4.3519278 -2.5125846 -6.7903445) to (4.3519278 2.5125846 6.7903445) with tilt (2.6511177e-08 -1.6916099e-06 -8.8875796e-09) triclinic box = (-4.3519278 -2.5125846 -6.7903445) to (4.3519278 2.5125846 6.7903445) with tilt (2.6517835e-08 -1.6916099e-06 -8.8875796e-09) triclinic box = (-4.3519278 -2.5125846 -6.7903445) to (4.3519278 2.5125846 6.7903445) with tilt (2.6517835e-08 -1.6920347e-06 -8.8875796e-09) triclinic box = (-4.3519278 -2.5125846 -6.7903445) to (4.3519278 2.5125846 6.7903445) with tilt (2.6517835e-08 -1.6920347e-06 -8.8898115e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805671 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668852 estimated relative force accuracy = 6.8266574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.046095145 -11.290615 36676.447 36678.313 34011.828 -0.0048196651 0.22846153 -0.0038108505 -260.36777 36196.839 36198.68 33567.064 -0.0047566396 0.225474 -0.003761017 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530204 -2.5125846 -6.7903445) to (4.3530204 2.5125846 6.7903445) with tilt (2.6517835e-08 -1.6920347e-06 -8.8898115e-09) triclinic box = (-4.3530204 -2.5132154 -6.7903445) to (4.3530204 2.5132154 6.7903445) with tilt (2.6517835e-08 -1.6920347e-06 -8.8898115e-09) triclinic box = (-4.3530204 -2.5132154 -6.7920494) to (4.3530204 2.5132154 6.7920494) with tilt (2.6517835e-08 -1.6920347e-06 -8.8898115e-09) triclinic box = (-4.3530204 -2.5132154 -6.7920494) to (4.3530204 2.5132154 6.7920494) with tilt (2.6524493e-08 -1.6920347e-06 -8.8898115e-09) triclinic box = (-4.3530204 -2.5132154 -6.7920494) to (4.3530204 2.5132154 6.7920494) with tilt (2.6524493e-08 -1.6924595e-06 -8.8898115e-09) triclinic box = (-4.3530204 -2.5132154 -6.7920494) to (4.3530204 2.5132154 6.7920494) with tilt (2.6524493e-08 -1.6924595e-06 -8.8920434e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804517 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022679002 estimated relative force accuracy = 6.8297142e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.043327967 -11.29078 34386.305 34388.16 31990.19 -0.0099061867 0.22962973 0.0015114989 -260.37158 33936.644 33938.475 31571.863 -0.0097766461 0.22662692 0.0014917334 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.354113 -2.5132154 -6.7920494) to (4.354113 2.5132154 6.7920494) with tilt (2.6524493e-08 -1.6924595e-06 -8.8920434e-09) triclinic box = (-4.354113 -2.5138462 -6.7920494) to (4.354113 2.5138462 6.7920494) with tilt (2.6524493e-08 -1.6924595e-06 -8.8920434e-09) triclinic box = (-4.354113 -2.5138462 -6.7937542) to (4.354113 2.5138462 6.7937542) with tilt (2.6524493e-08 -1.6924595e-06 -8.8920434e-09) triclinic box = (-4.354113 -2.5138462 -6.7937542) to (4.354113 2.5138462 6.7937542) with tilt (2.6531151e-08 -1.6924595e-06 -8.8920434e-09) triclinic box = (-4.354113 -2.5138462 -6.7937542) to (4.354113 2.5138462 6.7937542) with tilt (2.6531151e-08 -1.6928844e-06 -8.8920434e-09) triclinic box = (-4.354113 -2.5138462 -6.7937542) to (4.354113 2.5138462 6.7937542) with tilt (2.6531151e-08 -1.6928844e-06 -8.8942754e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803363 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689165 estimated relative force accuracy = 6.8327747e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.04057735 -11.290931 32108.002 32109.891 29979.231 -0.0010804894 0.22489652 -0.0049752232 -260.37505 31688.135 31689.999 29587.2 -0.0010663601 0.22195561 -0.0049101635 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3552057 -2.5138462 -6.7937542) to (4.3552057 2.5138462 6.7937542) with tilt (2.6531151e-08 -1.6928844e-06 -8.8942754e-09) triclinic box = (-4.3552057 -2.5144771 -6.7937542) to (4.3552057 2.5144771 6.7937542) with tilt (2.6531151e-08 -1.6928844e-06 -8.8942754e-09) triclinic box = (-4.3552057 -2.5144771 -6.795459) to (4.3552057 2.5144771 6.795459) with tilt (2.6531151e-08 -1.6928844e-06 -8.8942754e-09) triclinic box = (-4.3552057 -2.5144771 -6.795459) to (4.3552057 2.5144771 6.795459) with tilt (2.6537808e-08 -1.6928844e-06 -8.8942754e-09) triclinic box = (-4.3552057 -2.5144771 -6.795459) to (4.3552057 2.5144771 6.795459) with tilt (2.6537808e-08 -1.6933092e-06 -8.8942754e-09) triclinic box = (-4.3552057 -2.5144771 -6.795459) to (4.3552057 2.5144771 6.795459) with tilt (2.6537808e-08 -1.6933092e-06 -8.8965073e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802209 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699341 estimated relative force accuracy = 6.835839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.037836953 -11.291071 29841.351 29843.204 27977.27 -0.010062939 0.21527259 0.0031992681 -260.37828 29451.123 29452.953 27611.418 -0.0099313489 0.21245752 0.0031574321 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562983 -2.5144771 -6.795459) to (4.3562983 2.5144771 6.795459) with tilt (2.6537808e-08 -1.6933092e-06 -8.8965073e-09) triclinic box = (-4.3562983 -2.5151079 -6.795459) to (4.3562983 2.5151079 6.795459) with tilt (2.6537808e-08 -1.6933092e-06 -8.8965073e-09) triclinic box = (-4.3562983 -2.5151079 -6.7971639) to (4.3562983 2.5151079 6.7971639) with tilt (2.6537808e-08 -1.6933092e-06 -8.8965073e-09) triclinic box = (-4.3562983 -2.5151079 -6.7971639) to (4.3562983 2.5151079 6.7971639) with tilt (2.6544466e-08 -1.6933092e-06 -8.8965073e-09) triclinic box = (-4.3562983 -2.5151079 -6.7971639) to (4.3562983 2.5151079 6.7971639) with tilt (2.6544466e-08 -1.693734e-06 -8.8965073e-09) triclinic box = (-4.3562983 -2.5151079 -6.7971639) to (4.3562983 2.5151079 6.7971639) with tilt (2.6544466e-08 -1.693734e-06 -8.8987393e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801055 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709528 estimated relative force accuracy = 6.838907e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.03510514 -11.291202 27586.647 27588.508 25986.824 -0.0070736657 0.21666063 -0.0031941233 -260.38131 27225.904 27227.741 25647.001 -0.0069811653 0.21382741 -0.0031523546 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573909 -2.5151079 -6.7971639) to (4.3573909 2.5151079 6.7971639) with tilt (2.6544466e-08 -1.693734e-06 -8.8987393e-09) triclinic box = (-4.3573909 -2.5157387 -6.7971639) to (4.3573909 2.5157387 6.7971639) with tilt (2.6544466e-08 -1.693734e-06 -8.8987393e-09) triclinic box = (-4.3573909 -2.5157387 -6.7988687) to (4.3573909 2.5157387 6.7988687) with tilt (2.6544466e-08 -1.693734e-06 -8.8987393e-09) triclinic box = (-4.3573909 -2.5157387 -6.7988687) to (4.3573909 2.5157387 6.7988687) with tilt (2.6551124e-08 -1.693734e-06 -8.8987393e-09) triclinic box = (-4.3573909 -2.5157387 -6.7988687) to (4.3573909 2.5157387 6.7988687) with tilt (2.6551124e-08 -1.6941588e-06 -8.8987393e-09) triclinic box = (-4.3573909 -2.5157387 -6.7988687) to (4.3573909 2.5157387 6.7988687) with tilt (2.6551124e-08 -1.6941588e-06 -8.9009712e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30605308 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026265485 estimated relative force accuracy = 7.9097728e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.032383838 -11.291318 25346.108 25347.972 24007.374 -0.0073259738 0.21067994 0.001617799 -260.38399 25014.664 25016.503 23693.436 -0.007230174 0.20792493 0.0015966435 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584835 -2.5157387 -6.7988687) to (4.3584835 2.5157387 6.7988687) with tilt (2.6551124e-08 -1.6941588e-06 -8.9009712e-09) triclinic box = (-4.3584835 -2.5163695 -6.7988687) to (4.3584835 2.5163695 6.7988687) with tilt (2.6551124e-08 -1.6941588e-06 -8.9009712e-09) triclinic box = (-4.3584835 -2.5163695 -6.8005735) to (4.3584835 2.5163695 6.8005735) with tilt (2.6551124e-08 -1.6941588e-06 -8.9009712e-09) triclinic box = (-4.3584835 -2.5163695 -6.8005735) to (4.3584835 2.5163695 6.8005735) with tilt (2.6557782e-08 -1.6941588e-06 -8.9009712e-09) triclinic box = (-4.3584835 -2.5163695 -6.8005735) to (4.3584835 2.5163695 6.8005735) with tilt (2.6557782e-08 -1.6945836e-06 -8.9009712e-09) triclinic box = (-4.3584835 -2.5163695 -6.8005735) to (4.3584835 2.5163695 6.8005735) with tilt (2.6557782e-08 -1.6945836e-06 -8.9032031e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798748 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729941 estimated relative force accuracy = 6.8450542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.02967838 -11.291429 23113.417 23115.26 22036.019 -0.0060853198 0.21679007 0.0016055746 -260.38654 22811.169 22812.988 21747.86 -0.0060057437 0.21395517 0.001584579 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595762 -2.5163695 -6.8005735) to (4.3595762 2.5163695 6.8005735) with tilt (2.6557782e-08 -1.6945836e-06 -8.9032031e-09) triclinic box = (-4.3595762 -2.5170004 -6.8005735) to (4.3595762 2.5170004 6.8005735) with tilt (2.6557782e-08 -1.6945836e-06 -8.9032031e-09) triclinic box = (-4.3595762 -2.5170004 -6.8022784) to (4.3595762 2.5170004 6.8022784) with tilt (2.6557782e-08 -1.6945836e-06 -8.9032031e-09) triclinic box = (-4.3595762 -2.5170004 -6.8022784) to (4.3595762 2.5170004 6.8022784) with tilt (2.6564439e-08 -1.6945836e-06 -8.9032031e-09) triclinic box = (-4.3595762 -2.5170004 -6.8022784) to (4.3595762 2.5170004 6.8022784) with tilt (2.6564439e-08 -1.6950084e-06 -8.9032031e-09) triclinic box = (-4.3595762 -2.5170004 -6.8022784) to (4.3595762 2.5170004 6.8022784) with tilt (2.6564439e-08 -1.6950084e-06 -8.9054351e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797594 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740166 estimated relative force accuracy = 6.8481333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.026983574 -11.291526 20892.97 20894.813 20075.323 -0.0090712763 0.21112347 -0.00096756264 -260.38877 20619.758 20621.577 19812.803 -0.0089526536 0.20836267 -0.00095491008 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606688 -2.5170004 -6.8022784) to (4.3606688 2.5170004 6.8022784) with tilt (2.6564439e-08 -1.6950084e-06 -8.9054351e-09) triclinic box = (-4.3606688 -2.5176312 -6.8022784) to (4.3606688 2.5176312 6.8022784) with tilt (2.6564439e-08 -1.6950084e-06 -8.9054351e-09) triclinic box = (-4.3606688 -2.5176312 -6.8039832) to (4.3606688 2.5176312 6.8039832) with tilt (2.6564439e-08 -1.6950084e-06 -8.9054351e-09) triclinic box = (-4.3606688 -2.5176312 -6.8039832) to (4.3606688 2.5176312 6.8039832) with tilt (2.6571097e-08 -1.6950084e-06 -8.9054351e-09) triclinic box = (-4.3606688 -2.5176312 -6.8039832) to (4.3606688 2.5176312 6.8039832) with tilt (2.6571097e-08 -1.6954332e-06 -8.9054351e-09) triclinic box = (-4.3606688 -2.5176312 -6.8039832) to (4.3606688 2.5176312 6.8039832) with tilt (2.6571097e-08 -1.6954332e-06 -8.907667e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796441 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750403 estimated relative force accuracy = 6.8512162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.024300516 -11.291619 18685.176 18687.024 18127.363 -0.0023007741 0.20885741 -0.0018957854 -260.39091 18440.835 18442.659 17890.317 -0.0022706875 0.20612624 -0.0018709947 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617614 -2.5176312 -6.8039832) to (4.3617614 2.5176312 6.8039832) with tilt (2.6571097e-08 -1.6954332e-06 -8.907667e-09) triclinic box = (-4.3617614 -2.518262 -6.8039832) to (4.3617614 2.518262 6.8039832) with tilt (2.6571097e-08 -1.6954332e-06 -8.907667e-09) triclinic box = (-4.3617614 -2.518262 -6.805688) to (4.3617614 2.518262 6.805688) with tilt (2.6571097e-08 -1.6954332e-06 -8.907667e-09) triclinic box = (-4.3617614 -2.518262 -6.805688) to (4.3617614 2.518262 6.805688) with tilt (2.6577755e-08 -1.6954332e-06 -8.907667e-09) triclinic box = (-4.3617614 -2.518262 -6.805688) to (4.3617614 2.518262 6.805688) with tilt (2.6577755e-08 -1.6958581e-06 -8.907667e-09) triclinic box = (-4.3617614 -2.518262 -6.805688) to (4.3617614 2.518262 6.805688) with tilt (2.6577755e-08 -1.6958581e-06 -8.9098989e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795287 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760652 estimated relative force accuracy = 6.8543028e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.021627191 -11.2917 16487.333 16489.155 16186.635 -0.0030916095 0.20838078 0.0018301983 -260.3928 16271.732 16273.531 15974.966 -0.0030511813 0.20565584 0.0018062652 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.362854 -2.518262 -6.805688) to (4.362854 2.518262 6.805688) with tilt (2.6577755e-08 -1.6958581e-06 -8.9098989e-09) triclinic box = (-4.362854 -2.5188929 -6.805688) to (4.362854 2.5188929 6.805688) with tilt (2.6577755e-08 -1.6958581e-06 -8.9098989e-09) triclinic box = (-4.362854 -2.5188929 -6.8073929) to (4.362854 2.5188929 6.8073929) with tilt (2.6577755e-08 -1.6958581e-06 -8.9098989e-09) triclinic box = (-4.362854 -2.5188929 -6.8073929) to (4.362854 2.5188929 6.8073929) with tilt (2.6584413e-08 -1.6958581e-06 -8.9098989e-09) triclinic box = (-4.362854 -2.5188929 -6.8073929) to (4.362854 2.5188929 6.8073929) with tilt (2.6584413e-08 -1.6962829e-06 -8.9098989e-09) triclinic box = (-4.362854 -2.5188929 -6.8073929) to (4.362854 2.5188929 6.8073929) with tilt (2.6584413e-08 -1.6962829e-06 -8.9121309e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794134 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770914 estimated relative force accuracy = 6.8573931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.018969633 -11.291767 14303.05 14304.894 14256.332 -0.0067963433 0.20564309 -0.001454971 -260.39433 14116.013 14117.833 14069.906 -0.0067074693 0.20295395 -0.0014359448 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639467 -2.5188929 -6.8073929) to (4.3639467 2.5188929 6.8073929) with tilt (2.6584413e-08 -1.6962829e-06 -8.9121309e-09) triclinic box = (-4.3639467 -2.5195237 -6.8073929) to (4.3639467 2.5195237 6.8073929) with tilt (2.6584413e-08 -1.6962829e-06 -8.9121309e-09) triclinic box = (-4.3639467 -2.5195237 -6.8090977) to (4.3639467 2.5195237 6.8090977) with tilt (2.6584413e-08 -1.6962829e-06 -8.9121309e-09) triclinic box = (-4.3639467 -2.5195237 -6.8090977) to (4.3639467 2.5195237 6.8090977) with tilt (2.659107e-08 -1.6962829e-06 -8.9121309e-09) triclinic box = (-4.3639467 -2.5195237 -6.8090977) to (4.3639467 2.5195237 6.8090977) with tilt (2.659107e-08 -1.6967077e-06 -8.9121309e-09) triclinic box = (-4.3639467 -2.5195237 -6.8090977) to (4.3639467 2.5195237 6.8090977) with tilt (2.659107e-08 -1.6967077e-06 -8.9143628e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792981 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781188 estimated relative force accuracy = 6.8604872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0163165 -11.291825 12127.721 12129.541 12336.014 -0.0083303497 0.20820752 -0.0084881816 -260.39567 11969.13 11970.926 12174.699 -0.0082214159 0.20548484 -0.0083771839 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650393 -2.5195237 -6.8090977) to (4.3650393 2.5195237 6.8090977) with tilt (2.659107e-08 -1.6967077e-06 -8.9143628e-09) triclinic box = (-4.3650393 -2.5201545 -6.8090977) to (4.3650393 2.5201545 6.8090977) with tilt (2.659107e-08 -1.6967077e-06 -8.9143628e-09) triclinic box = (-4.3650393 -2.5201545 -6.8108025) to (4.3650393 2.5201545 6.8108025) with tilt (2.659107e-08 -1.6967077e-06 -8.9143628e-09) triclinic box = (-4.3650393 -2.5201545 -6.8108025) to (4.3650393 2.5201545 6.8108025) with tilt (2.6597728e-08 -1.6967077e-06 -8.9143628e-09) triclinic box = (-4.3650393 -2.5201545 -6.8108025) to (4.3650393 2.5201545 6.8108025) with tilt (2.6597728e-08 -1.6971325e-06 -8.9143628e-09) triclinic box = (-4.3650393 -2.5201545 -6.8108025) to (4.3650393 2.5201545 6.8108025) with tilt (2.6597728e-08 -1.6971325e-06 -8.9165948e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791827 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791475 estimated relative force accuracy = 6.8635849e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.013677083 -11.291884 9963.0773 9964.9002 10424.967 -0.004622553 0.19961744 -0.00090841259 -260.39704 9832.7928 9834.5918 10288.642 -0.0045621051 0.1970071 -0.00089653353 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661319 -2.5201545 -6.8108025) to (4.3661319 2.5201545 6.8108025) with tilt (2.6597728e-08 -1.6971325e-06 -8.9165948e-09) triclinic box = (-4.3661319 -2.5207853 -6.8108025) to (4.3661319 2.5207853 6.8108025) with tilt (2.6597728e-08 -1.6971325e-06 -8.9165948e-09) triclinic box = (-4.3661319 -2.5207853 -6.8125074) to (4.3661319 2.5207853 6.8125074) with tilt (2.6597728e-08 -1.6971325e-06 -8.9165948e-09) triclinic box = (-4.3661319 -2.5207853 -6.8125074) to (4.3661319 2.5207853 6.8125074) with tilt (2.6604386e-08 -1.6971325e-06 -8.9165948e-09) triclinic box = (-4.3661319 -2.5207853 -6.8125074) to (4.3661319 2.5207853 6.8125074) with tilt (2.6604386e-08 -1.6975573e-06 -8.9165948e-09) triclinic box = (-4.3661319 -2.5207853 -6.8125074) to (4.3661319 2.5207853 6.8125074) with tilt (2.6604386e-08 -1.6975573e-06 -8.9188267e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801774 estimated relative force accuracy = 6.8666864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.011044886 -11.291922 7810.6277 7812.4574 8524.0942 -0.010636813 0.20700166 -0.0094503378 -260.39791 7708.4902 7710.296 8412.6269 -0.010497718 0.20429476 -0.0093267582 Loop time of 4.21e-07 on 1 procs for 0 steps with 60 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 | | 4.21e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672245 -2.5207853 -6.8125074) to (4.3672245 2.5207853 6.8125074) with tilt (2.6604386e-08 -1.6975573e-06 -8.9188267e-09) triclinic box = (-4.3672245 -2.5214162 -6.8125074) to (4.3672245 2.5214162 6.8125074) with tilt (2.6604386e-08 -1.6975573e-06 -8.9188267e-09) triclinic box = (-4.3672245 -2.5214162 -6.8142122) to (4.3672245 2.5214162 6.8142122) with tilt (2.6604386e-08 -1.6975573e-06 -8.9188267e-09) triclinic box = (-4.3672245 -2.5214162 -6.8142122) to (4.3672245 2.5214162 6.8142122) with tilt (2.6611044e-08 -1.6975573e-06 -8.9188267e-09) triclinic box = (-4.3672245 -2.5214162 -6.8142122) to (4.3672245 2.5214162 6.8142122) with tilt (2.6611044e-08 -1.6979821e-06 -8.9188267e-09) triclinic box = (-4.3672245 -2.5214162 -6.8142122) to (4.3672245 2.5214162 6.8142122) with tilt (2.6611044e-08 -1.6979821e-06 -8.9210586e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789521 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812085 estimated relative force accuracy = 6.8697916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0084290627 -11.291956 5667.1615 5668.9608 6630.8014 -0.007487987 0.20041703 0.0065495816 -260.3987 5593.0535 5594.8294 6544.0922 -0.0073900686 0.19779623 0.0064639344 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683172 -2.5214162 -6.8142122) to (4.3683172 2.5214162 6.8142122) with tilt (2.6611044e-08 -1.6979821e-06 -8.9210586e-09) triclinic box = (-4.3683172 -2.522047 -6.8142122) to (4.3683172 2.522047 6.8142122) with tilt (2.6611044e-08 -1.6979821e-06 -8.9210586e-09) triclinic box = (-4.3683172 -2.522047 -6.815917) to (4.3683172 2.522047 6.815917) with tilt (2.6611044e-08 -1.6979821e-06 -8.9210586e-09) triclinic box = (-4.3683172 -2.522047 -6.815917) to (4.3683172 2.522047 6.815917) with tilt (2.6617701e-08 -1.6979821e-06 -8.9210586e-09) triclinic box = (-4.3683172 -2.522047 -6.815917) to (4.3683172 2.522047 6.815917) with tilt (2.6617701e-08 -1.6984069e-06 -8.9210586e-09) triclinic box = (-4.3683172 -2.522047 -6.815917) to (4.3683172 2.522047 6.815917) with tilt (2.6617701e-08 -1.6984069e-06 -8.9232906e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788368 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822408 estimated relative force accuracy = 6.8729005e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0058201362 -11.291981 3536.3517 3538.1451 4748.8101 -0.0040202712 0.19718823 -0.0013198339 -260.39927 3490.1077 3491.8777 4686.7112 -0.0039676992 0.19460965 -0.0013025748 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694098 -2.522047 -6.815917) to (4.3694098 2.522047 6.815917) with tilt (2.6617701e-08 -1.6984069e-06 -8.9232906e-09) triclinic box = (-4.3694098 -2.5226778 -6.815917) to (4.3694098 2.5226778 6.815917) with tilt (2.6617701e-08 -1.6984069e-06 -8.9232906e-09) triclinic box = (-4.3694098 -2.5226778 -6.8176219) to (4.3694098 2.5226778 6.8176219) with tilt (2.6617701e-08 -1.6984069e-06 -8.9232906e-09) triclinic box = (-4.3694098 -2.5226778 -6.8176219) to (4.3694098 2.5226778 6.8176219) with tilt (2.6624359e-08 -1.6984069e-06 -8.9232906e-09) triclinic box = (-4.3694098 -2.5226778 -6.8176219) to (4.3694098 2.5226778 6.8176219) with tilt (2.6624359e-08 -1.6988318e-06 -8.9232906e-09) triclinic box = (-4.3694098 -2.5226778 -6.8176219) to (4.3694098 2.5226778 6.8176219) with tilt (2.6624359e-08 -1.6988318e-06 -8.9255225e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787215 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832744 estimated relative force accuracy = 6.8760131e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.003540126 -11.291996 1416.7019 1418.4942 2877.1659 -0.0085347251 0.19065025 -0.00035428995 -260.39961 1398.176 1399.9449 2839.542 -0.0084231188 0.18815717 -0.000349657 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3705024 -2.5226778 -6.8176219) to (4.3705024 2.5226778 6.8176219) with tilt (2.6624359e-08 -1.6988318e-06 -8.9255225e-09) triclinic box = (-4.3705024 -2.5233086 -6.8176219) to (4.3705024 2.5233086 6.8176219) with tilt (2.6624359e-08 -1.6988318e-06 -8.9255225e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6624359e-08 -1.6988318e-06 -8.9255225e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6988318e-06 -8.9255225e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9255225e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786062 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843092 estimated relative force accuracy = 6.8791295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0020034044 -11.292 -693.55176 -691.7268 1015.2867 -0.005535731 0.19582256 -0.0010419803 -260.3997 -684.48237 -682.68127 1002.0101 -0.0054633417 0.19326184 -0.0010283546 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371595 -2.5233086 -6.8193267) to (4.371595 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.371595 -2.5239395 -6.8193267) to (4.371595 2.5239395 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.371595 -2.5239395 -6.8210315) to (4.371595 2.5239395 6.8210315) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.371595 -2.5239395 -6.8210315) to (4.371595 2.5239395 6.8210315) with tilt (2.6637675e-08 -1.6992566e-06 -8.9277545e-09) triclinic box = (-4.371595 -2.5239395 -6.8210315) to (4.371595 2.5239395 6.8210315) with tilt (2.6637675e-08 -1.6996814e-06 -8.9277545e-09) triclinic box = (-4.371595 -2.5239395 -6.8210315) to (4.371595 2.5239395 6.8210315) with tilt (2.6637675e-08 -1.6996814e-06 -8.9299864e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784909 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853453 estimated relative force accuracy = 6.8822495e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0019606373 -11.291988 -2791.2726 -2789.4622 -836.3841 -0.0024852631 0.18632876 0.0016972676 -260.39943 -2754.7719 -2752.9852 -825.44692 -0.002452764 0.18389218 0.0016750728 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726877 -2.5239395 -6.8210315) to (4.3726877 2.5239395 6.8210315) with tilt (2.6637675e-08 -1.6996814e-06 -8.9299864e-09) triclinic box = (-4.3726877 -2.5245703 -6.8210315) to (4.3726877 2.5245703 6.8210315) with tilt (2.6637675e-08 -1.6996814e-06 -8.9299864e-09) triclinic box = (-4.3726877 -2.5245703 -6.8227363) to (4.3726877 2.5245703 6.8227363) with tilt (2.6637675e-08 -1.6996814e-06 -8.9299864e-09) triclinic box = (-4.3726877 -2.5245703 -6.8227363) to (4.3726877 2.5245703 6.8227363) with tilt (2.6644332e-08 -1.6996814e-06 -8.9299864e-09) triclinic box = (-4.3726877 -2.5245703 -6.8227363) to (4.3726877 2.5245703 6.8227363) with tilt (2.6644332e-08 -1.7001062e-06 -8.9299864e-09) triclinic box = (-4.3726877 -2.5245703 -6.8227363) to (4.3726877 2.5245703 6.8227363) with tilt (2.6644332e-08 -1.7001062e-06 -8.9322183e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783757 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863826 estimated relative force accuracy = 6.8853732e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0045265826 -11.291981 -4879.2226 -4877.4139 -2680.3063 -0.003423666 0.19399143 0.0072262521 -260.39927 -4815.4183 -4813.6333 -2645.2566 -0.0033788957 0.19145466 0.0071317564 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737803 -2.5245703 -6.8227363) to (4.3737803 2.5245703 6.8227363) with tilt (2.6644332e-08 -1.7001062e-06 -8.9322183e-09) triclinic box = (-4.3737803 -2.5252011 -6.8227363) to (4.3737803 2.5252011 6.8227363) with tilt (2.6644332e-08 -1.7001062e-06 -8.9322183e-09) triclinic box = (-4.3737803 -2.5252011 -6.8244412) to (4.3737803 2.5252011 6.8244412) with tilt (2.6644332e-08 -1.7001062e-06 -8.9322183e-09) triclinic box = (-4.3737803 -2.5252011 -6.8244412) to (4.3737803 2.5252011 6.8244412) with tilt (2.665099e-08 -1.7001062e-06 -8.9322183e-09) triclinic box = (-4.3737803 -2.5252011 -6.8244412) to (4.3737803 2.5252011 6.8244412) with tilt (2.665099e-08 -1.700531e-06 -8.9322183e-09) triclinic box = (-4.3737803 -2.5252011 -6.8244412) to (4.3737803 2.5252011 6.8244412) with tilt (2.665099e-08 -1.700531e-06 -8.9344503e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587274 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026473629 estimated relative force accuracy = 7.9724546e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0070834817 -11.291955 -6955.1163 -6953.3252 -4512.7426 -0.0042869557 0.18378465 0.0024680308 -260.39867 -6864.1661 -6862.3984 -4453.7307 -0.0042308963 0.18138135 0.0024357571 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748729 -2.5252011 -6.8244412) to (4.3748729 2.5252011 6.8244412) with tilt (2.665099e-08 -1.700531e-06 -8.9344503e-09) triclinic box = (-4.3748729 -2.525832 -6.8244412) to (4.3748729 2.525832 6.8244412) with tilt (2.665099e-08 -1.700531e-06 -8.9344503e-09) triclinic box = (-4.3748729 -2.525832 -6.826146) to (4.3748729 2.525832 6.826146) with tilt (2.665099e-08 -1.700531e-06 -8.9344503e-09) triclinic box = (-4.3748729 -2.525832 -6.826146) to (4.3748729 2.525832 6.826146) with tilt (2.6657648e-08 -1.700531e-06 -8.9344503e-09) triclinic box = (-4.3748729 -2.525832 -6.826146) to (4.3748729 2.525832 6.826146) with tilt (2.6657648e-08 -1.7009558e-06 -8.9344503e-09) triclinic box = (-4.3748729 -2.525832 -6.826146) to (4.3748729 2.525832 6.826146) with tilt (2.6657648e-08 -1.7009558e-06 -8.9366822e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781451 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884608 estimated relative force accuracy = 6.8916319e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.0096343209 -11.29191 -9016.8793 -9015.0826 -6336.6482 -0.0027034021 0.18547718 0.0033913736 -260.39764 -8898.968 -8897.1947 -6253.7856 -0.0026680505 0.18305175 0.0033470255 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759656 -2.525832 -6.826146) to (4.3759656 2.525832 6.826146) with tilt (2.6657648e-08 -1.7009558e-06 -8.9366822e-09) triclinic box = (-4.3759656 -2.5264628 -6.826146) to (4.3759656 2.5264628 6.826146) with tilt (2.6657648e-08 -1.7009558e-06 -8.9366822e-09) triclinic box = (-4.3759656 -2.5264628 -6.8278508) to (4.3759656 2.5264628 6.8278508) with tilt (2.6657648e-08 -1.7009558e-06 -8.9366822e-09) triclinic box = (-4.3759656 -2.5264628 -6.8278508) to (4.3759656 2.5264628 6.8278508) with tilt (2.6664306e-08 -1.7009558e-06 -8.9366822e-09) triclinic box = (-4.3759656 -2.5264628 -6.8278508) to (4.3759656 2.5264628 6.8278508) with tilt (2.6664306e-08 -1.7013806e-06 -8.9366822e-09) triclinic box = (-4.3759656 -2.5264628 -6.8278508) to (4.3759656 2.5264628 6.8278508) with tilt (2.6664306e-08 -1.7013806e-06 -8.9389141e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30584871 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026501611 estimated relative force accuracy = 7.9808815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.01216488 -11.29187 -11071.824 -11070.044 -8150.6597 -0.0068085943 0.19133457 -0.0040406197 -260.39672 -10927.04 -10925.284 -8044.0757 -0.0067195601 0.18883254 -0.0039877815 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770582 -2.5264628 -6.8278508) to (4.3770582 2.5264628 6.8278508) with tilt (2.6664306e-08 -1.7013806e-06 -8.9389141e-09) triclinic box = (-4.3770582 -2.5270936 -6.8278508) to (4.3770582 2.5270936 6.8278508) with tilt (2.6664306e-08 -1.7013806e-06 -8.9389141e-09) triclinic box = (-4.3770582 -2.5270936 -6.8295557) to (4.3770582 2.5270936 6.8295557) with tilt (2.6664306e-08 -1.7013806e-06 -8.9389141e-09) triclinic box = (-4.3770582 -2.5270936 -6.8295557) to (4.3770582 2.5270936 6.8295557) with tilt (2.6670963e-08 -1.7013806e-06 -8.9389141e-09) triclinic box = (-4.3770582 -2.5270936 -6.8295557) to (4.3770582 2.5270936 6.8295557) with tilt (2.6670963e-08 -1.7018055e-06 -8.9389141e-09) triclinic box = (-4.3770582 -2.5270936 -6.8295557) to (4.3770582 2.5270936 6.8295557) with tilt (2.6670963e-08 -1.7018055e-06 -8.9411461e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779146 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002290544 estimated relative force accuracy = 6.8979053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.014690631 -11.29182 -13117.58 -13115.789 -9956.3408 0.0018727644 0.17965789 0.0021492254 -260.39555 -12946.045 -12944.277 -9826.1444 0.0018482748 0.17730855 0.0021211206 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781508 -2.5270936 -6.8295557) to (4.3781508 2.5270936 6.8295557) with tilt (2.6670963e-08 -1.7018055e-06 -8.9411461e-09) triclinic box = (-4.3781508 -2.5277244 -6.8295557) to (4.3781508 2.5277244 6.8295557) with tilt (2.6670963e-08 -1.7018055e-06 -8.9411461e-09) triclinic box = (-4.3781508 -2.5277244 -6.8312605) to (4.3781508 2.5277244 6.8312605) with tilt (2.6670963e-08 -1.7018055e-06 -8.9411461e-09) triclinic box = (-4.3781508 -2.5277244 -6.8312605) to (4.3781508 2.5277244 6.8312605) with tilt (2.6677621e-08 -1.7018055e-06 -8.9411461e-09) triclinic box = (-4.3781508 -2.5277244 -6.8312605) to (4.3781508 2.5277244 6.8312605) with tilt (2.6677621e-08 -1.7022303e-06 -8.9411461e-09) triclinic box = (-4.3781508 -2.5277244 -6.8312605) to (4.3781508 2.5277244 6.8312605) with tilt (2.6677621e-08 -1.7022303e-06 -8.943378e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777994 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915875 estimated relative force accuracy = 6.9010475e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.017202937 -11.291759 -15152.167 -15150.399 -11752.501 -0.010337795 0.17869212 -6.297282e-06 -260.39415 -14954.026 -14952.281 -11598.817 -0.010202611 0.17635541 -6.2149342e-06 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792434 -2.5277244 -6.8312605) to (4.3792434 2.5277244 6.8312605) with tilt (2.6677621e-08 -1.7022303e-06 -8.943378e-09) triclinic box = (-4.3792434 -2.5283553 -6.8312605) to (4.3792434 2.5283553 6.8312605) with tilt (2.6677621e-08 -1.7022303e-06 -8.943378e-09) triclinic box = (-4.3792434 -2.5283553 -6.8329653) to (4.3792434 2.5283553 6.8329653) with tilt (2.6677621e-08 -1.7022303e-06 -8.943378e-09) triclinic box = (-4.3792434 -2.5283553 -6.8329653) to (4.3792434 2.5283553 6.8329653) with tilt (2.6684279e-08 -1.7022303e-06 -8.943378e-09) triclinic box = (-4.3792434 -2.5283553 -6.8329653) to (4.3792434 2.5283553 6.8329653) with tilt (2.6684279e-08 -1.7026551e-06 -8.943378e-09) triclinic box = (-4.3792434 -2.5283553 -6.8329653) to (4.3792434 2.5283553 6.8329653) with tilt (2.6684279e-08 -1.7026551e-06 -8.94561e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776841 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926321 estimated relative force accuracy = 6.9041935e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.019701309 -11.291683 -17175.98 -17174.217 -13537.747 -0.0039464583 0.17684142 0.0039026526 -260.3924 -16951.375 -16949.634 -13360.717 -0.0038948515 0.17452891 0.0038516187 Loop time of 4.5e-07 on 1 procs for 0 steps with 60 atoms 222.2% 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 | | 4.5e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803361 -2.5283553 -6.8329653) to (4.3803361 2.5283553 6.8329653) with tilt (2.6684279e-08 -1.7026551e-06 -8.94561e-09) triclinic box = (-4.3803361 -2.5289861 -6.8329653) to (4.3803361 2.5289861 6.8329653) with tilt (2.6684279e-08 -1.7026551e-06 -8.94561e-09) triclinic box = (-4.3803361 -2.5289861 -6.8346702) to (4.3803361 2.5289861 6.8346702) with tilt (2.6684279e-08 -1.7026551e-06 -8.94561e-09) triclinic box = (-4.3803361 -2.5289861 -6.8346702) to (4.3803361 2.5289861 6.8346702) with tilt (2.6690937e-08 -1.7026551e-06 -8.94561e-09) triclinic box = (-4.3803361 -2.5289861 -6.8346702) to (4.3803361 2.5289861 6.8346702) with tilt (2.6690937e-08 -1.7030799e-06 -8.94561e-09) triclinic box = (-4.3803361 -2.5289861 -6.8346702) to (4.3803361 2.5289861 6.8346702) with tilt (2.6690937e-08 -1.7030799e-06 -8.9478419e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775689 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002293678 estimated relative force accuracy = 6.9073432e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.022190897 -11.291597 -19184.945 -19183.171 -15315.158 -0.006922216 0.17874433 -0.0015824779 -260.39042 -18934.069 -18932.317 -15114.886 -0.0068316961 0.17640694 -0.0015617842 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814287 -2.5289861 -6.8346702) to (4.3814287 2.5289861 6.8346702) with tilt (2.6690937e-08 -1.7030799e-06 -8.9478419e-09) triclinic box = (-4.3814287 -2.5296169 -6.8346702) to (4.3814287 2.5296169 6.8346702) with tilt (2.6690937e-08 -1.7030799e-06 -8.9478419e-09) triclinic box = (-4.3814287 -2.5296169 -6.836375) to (4.3814287 2.5296169 6.836375) with tilt (2.6690937e-08 -1.7030799e-06 -8.9478419e-09) triclinic box = (-4.3814287 -2.5296169 -6.836375) to (4.3814287 2.5296169 6.836375) with tilt (2.6697594e-08 -1.7030799e-06 -8.9478419e-09) triclinic box = (-4.3814287 -2.5296169 -6.836375) to (4.3814287 2.5296169 6.836375) with tilt (2.6697594e-08 -1.7035047e-06 -8.9478419e-09) triclinic box = (-4.3814287 -2.5296169 -6.836375) to (4.3814287 2.5296169 6.836375) with tilt (2.6697594e-08 -1.7035047e-06 -8.9500738e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30578867 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026571804 estimated relative force accuracy = 8.0020198e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.024676178 -11.291507 -21186.703 -21184.908 -17083.12 -0.0072869915 0.17537227 0.00056767952 -260.38833 -20909.65 -20907.878 -16859.728 -0.0071917015 0.17307898 0.00056025613 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825213 -2.5296169 -6.836375) to (4.3825213 2.5296169 6.836375) with tilt (2.6697594e-08 -1.7035047e-06 -8.9500738e-09) triclinic box = (-4.3825213 -2.5302477 -6.836375) to (4.3825213 2.5302477 6.836375) with tilt (2.6697594e-08 -1.7035047e-06 -8.9500738e-09) triclinic box = (-4.3825213 -2.5302477 -6.8380798) to (4.3825213 2.5302477 6.8380798) with tilt (2.6697594e-08 -1.7035047e-06 -8.9500738e-09) triclinic box = (-4.3825213 -2.5302477 -6.8380798) to (4.3825213 2.5302477 6.8380798) with tilt (2.6704252e-08 -1.7035047e-06 -8.9500738e-09) triclinic box = (-4.3825213 -2.5302477 -6.8380798) to (4.3825213 2.5302477 6.8380798) with tilt (2.6704252e-08 -1.7039295e-06 -8.9500738e-09) triclinic box = (-4.3825213 -2.5302477 -6.8380798) to (4.3825213 2.5302477 6.8380798) with tilt (2.6704252e-08 -1.7039295e-06 -8.9523058e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773385 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957735 estimated relative force accuracy = 6.9136536e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.027145165 -11.291409 -23180.043 -23178.283 -18842.097 -0.015714987 0.16209534 0.0032502632 -260.38608 -22876.924 -22875.186 -18595.704 -0.015509486 0.15997566 0.0032077604 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836139 -2.5302477 -6.8380798) to (4.3836139 2.5302477 6.8380798) with tilt (2.6704252e-08 -1.7039295e-06 -8.9523058e-09) triclinic box = (-4.3836139 -2.5308786 -6.8380798) to (4.3836139 2.5308786 6.8380798) with tilt (2.6704252e-08 -1.7039295e-06 -8.9523058e-09) triclinic box = (-4.3836139 -2.5308786 -6.8397847) to (4.3836139 2.5308786 6.8397847) with tilt (2.6704252e-08 -1.7039295e-06 -8.9523058e-09) triclinic box = (-4.3836139 -2.5308786 -6.8397847) to (4.3836139 2.5308786 6.8397847) with tilt (2.671091e-08 -1.7039295e-06 -8.9523058e-09) triclinic box = (-4.3836139 -2.5308786 -6.8397847) to (4.3836139 2.5308786 6.8397847) with tilt (2.671091e-08 -1.7043543e-06 -8.9523058e-09) triclinic box = (-4.3836139 -2.5308786 -6.8397847) to (4.3836139 2.5308786 6.8397847) with tilt (2.671091e-08 -1.7043543e-06 -8.9545377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772233 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002296823 estimated relative force accuracy = 6.9168144e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.029601328 -11.291296 -25162.277 -25160.512 -20590.653 -0.0036124438 0.1675311 0.00023171354 -260.38347 -24833.236 -24831.494 -20321.395 -0.0035652048 0.16534034 0.00022868348 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3847066 -2.5308786 -6.8397847) to (4.3847066 2.5308786 6.8397847) with tilt (2.671091e-08 -1.7043543e-06 -8.9545377e-09) triclinic box = (-4.3847066 -2.5315094 -6.8397847) to (4.3847066 2.5315094 6.8397847) with tilt (2.671091e-08 -1.7043543e-06 -8.9545377e-09) triclinic box = (-4.3847066 -2.5315094 -6.8414895) to (4.3847066 2.5315094 6.8414895) with tilt (2.671091e-08 -1.7043543e-06 -8.9545377e-09) triclinic box = (-4.3847066 -2.5315094 -6.8414895) to (4.3847066 2.5315094 6.8414895) with tilt (2.6717568e-08 -1.7043543e-06 -8.9545377e-09) triclinic box = (-4.3847066 -2.5315094 -6.8414895) to (4.3847066 2.5315094 6.8414895) with tilt (2.6717568e-08 -1.7047792e-06 -8.9545377e-09) triclinic box = (-4.3847066 -2.5315094 -6.8414895) to (4.3847066 2.5315094 6.8414895) with tilt (2.6717568e-08 -1.7047792e-06 -8.9567697e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771081 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978738 estimated relative force accuracy = 6.9199788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.032055679 -11.291187 -27134.921 -27133.147 -22332.289 -0.0077276352 0.15777133 -0.0048673368 -260.38097 -26780.085 -26778.334 -22040.255 -0.007626583 0.15570819 -0.0048036879 Loop time of 5.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857992 -2.5315094 -6.8414895) to (4.3857992 2.5315094 6.8414895) with tilt (2.6717568e-08 -1.7047792e-06 -8.9567697e-09) triclinic box = (-4.3857992 -2.5321402 -6.8414895) to (4.3857992 2.5321402 6.8414895) with tilt (2.6717568e-08 -1.7047792e-06 -8.9567697e-09) triclinic box = (-4.3857992 -2.5321402 -6.8431943) to (4.3857992 2.5321402 6.8431943) with tilt (2.6717568e-08 -1.7047792e-06 -8.9567697e-09) triclinic box = (-4.3857992 -2.5321402 -6.8431943) to (4.3857992 2.5321402 6.8431943) with tilt (2.6724225e-08 -1.7047792e-06 -8.9567697e-09) triclinic box = (-4.3857992 -2.5321402 -6.8431943) to (4.3857992 2.5321402 6.8431943) with tilt (2.6724225e-08 -1.705204e-06 -8.9567697e-09) triclinic box = (-4.3857992 -2.5321402 -6.8431943) to (4.3857992 2.5321402 6.8431943) with tilt (2.6724225e-08 -1.705204e-06 -8.9590016e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769929 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989259 estimated relative force accuracy = 6.923147e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.034496086 -11.291059 -29096.186 -29094.435 -24063.971 0.0028116137 0.15710219 -0.0016881908 -260.37801 -28715.703 -28713.975 -23749.292 0.002774847 0.15504781 -0.0016661148 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868918 -2.5321402 -6.8431943) to (4.3868918 2.5321402 6.8431943) with tilt (2.6724225e-08 -1.705204e-06 -8.9590016e-09) triclinic box = (-4.3868918 -2.532771 -6.8431943) to (4.3868918 2.532771 6.8431943) with tilt (2.6724225e-08 -1.705204e-06 -8.9590016e-09) triclinic box = (-4.3868918 -2.532771 -6.8448992) to (4.3868918 2.532771 6.8448992) with tilt (2.6724225e-08 -1.705204e-06 -8.9590016e-09) triclinic box = (-4.3868918 -2.532771 -6.8448992) to (4.3868918 2.532771 6.8448992) with tilt (2.6730883e-08 -1.705204e-06 -8.9590016e-09) triclinic box = (-4.3868918 -2.532771 -6.8448992) to (4.3868918 2.532771 6.8448992) with tilt (2.6730883e-08 -1.7056288e-06 -8.9590016e-09) triclinic box = (-4.3868918 -2.532771 -6.8448992) to (4.3868918 2.532771 6.8448992) with tilt (2.6730883e-08 -1.7056288e-06 -8.9612335e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768777 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999791 estimated relative force accuracy = 6.9263188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.036921443 -11.290921 -31047.329 -31045.596 -25785.395 -0.0081186373 0.16379802 -0.0035352791 -260.37481 -30641.331 -30639.621 -25448.206 -0.008012472 0.16165608 -0.0034890492 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879844 -2.532771 -6.8448992) to (4.3879844 2.532771 6.8448992) with tilt (2.6730883e-08 -1.7056288e-06 -8.9612335e-09) triclinic box = (-4.3879844 -2.5334019 -6.8448992) to (4.3879844 2.5334019 6.8448992) with tilt (2.6730883e-08 -1.7056288e-06 -8.9612335e-09) triclinic box = (-4.3879844 -2.5334019 -6.846604) to (4.3879844 2.5334019 6.846604) with tilt (2.6730883e-08 -1.7056288e-06 -8.9612335e-09) triclinic box = (-4.3879844 -2.5334019 -6.846604) to (4.3879844 2.5334019 6.846604) with tilt (2.6737541e-08 -1.7056288e-06 -8.9612335e-09) triclinic box = (-4.3879844 -2.5334019 -6.846604) to (4.3879844 2.5334019 6.846604) with tilt (2.6737541e-08 -1.7060536e-06 -8.9612335e-09) triclinic box = (-4.3879844 -2.5334019 -6.846604) to (4.3879844 2.5334019 6.846604) with tilt (2.6737541e-08 -1.7060536e-06 -8.9634655e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767625 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010336 estimated relative force accuracy = 6.9294943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.039340586 -11.290781 -32989.987 -32988.261 -27499.338 -0.0026845788 0.1679418 -0.0036635008 -260.37159 -32558.586 -32556.882 -27139.736 -0.0026494733 0.16574567 -0.0036155942 Loop time of 7.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890771 -2.5334019 -6.846604) to (4.3890771 2.5334019 6.846604) with tilt (2.6737541e-08 -1.7060536e-06 -8.9634655e-09) triclinic box = (-4.3890771 -2.5340327 -6.846604) to (4.3890771 2.5340327 6.846604) with tilt (2.6737541e-08 -1.7060536e-06 -8.9634655e-09) triclinic box = (-4.3890771 -2.5340327 -6.8483088) to (4.3890771 2.5340327 6.8483088) with tilt (2.6737541e-08 -1.7060536e-06 -8.9634655e-09) triclinic box = (-4.3890771 -2.5340327 -6.8483088) to (4.3890771 2.5340327 6.8483088) with tilt (2.6744199e-08 -1.7060536e-06 -8.9634655e-09) triclinic box = (-4.3890771 -2.5340327 -6.8483088) to (4.3890771 2.5340327 6.8483088) with tilt (2.6744199e-08 -1.7064784e-06 -8.9634655e-09) triclinic box = (-4.3890771 -2.5340327 -6.8483088) to (4.3890771 2.5340327 6.8483088) with tilt (2.6744199e-08 -1.7064784e-06 -8.9656974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766473 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020893 estimated relative force accuracy = 6.9326735e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.041752873 -11.290631 -34921.094 -34919.369 -29204.256 -0.0093541157 0.15645373 0.0037734682 -260.36814 -34464.44 -34462.738 -28822.36 -0.0092317944 0.15440783 0.0037241236 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901697 -2.5340327 -6.8483088) to (4.3901697 2.5340327 6.8483088) with tilt (2.6744199e-08 -1.7064784e-06 -8.9656974e-09) triclinic box = (-4.3901697 -2.5346635 -6.8483088) to (4.3901697 2.5346635 6.8483088) with tilt (2.6744199e-08 -1.7064784e-06 -8.9656974e-09) triclinic box = (-4.3901697 -2.5346635 -6.8500137) to (4.3901697 2.5346635 6.8500137) with tilt (2.6744199e-08 -1.7064784e-06 -8.9656974e-09) triclinic box = (-4.3901697 -2.5346635 -6.8500137) to (4.3901697 2.5346635 6.8500137) with tilt (2.6750857e-08 -1.7064784e-06 -8.9656974e-09) triclinic box = (-4.3901697 -2.5346635 -6.8500137) to (4.3901697 2.5346635 6.8500137) with tilt (2.6750857e-08 -1.7069032e-06 -8.9656974e-09) triclinic box = (-4.3901697 -2.5346635 -6.8500137) to (4.3901697 2.5346635 6.8500137) with tilt (2.6750857e-08 -1.7069032e-06 -8.9679294e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765321 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031462 estimated relative force accuracy = 6.9358564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.044152159 -11.290467 -36841.909 -36840.153 -30900.008 -0.011648872 0.16061018 0.00023566077 -260.36436 -36360.137 -36358.404 -30495.937 -0.011496543 0.15850993 0.0002325791 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912623 -2.5346635 -6.8500137) to (4.3912623 2.5346635 6.8500137) with tilt (2.6750857e-08 -1.7069032e-06 -8.9679294e-09) triclinic box = (-4.3912623 -2.5352944 -6.8500137) to (4.3912623 2.5352944 6.8500137) with tilt (2.6750857e-08 -1.7069032e-06 -8.9679294e-09) triclinic box = (-4.3912623 -2.5352944 -6.8517185) to (4.3912623 2.5352944 6.8517185) with tilt (2.6750857e-08 -1.7069032e-06 -8.9679294e-09) triclinic box = (-4.3912623 -2.5352944 -6.8517185) to (4.3912623 2.5352944 6.8517185) with tilt (2.6757514e-08 -1.7069032e-06 -8.9679294e-09) triclinic box = (-4.3912623 -2.5352944 -6.8517185) to (4.3912623 2.5352944 6.8517185) with tilt (2.6757514e-08 -1.707328e-06 -8.9679294e-09) triclinic box = (-4.3912623 -2.5352944 -6.8517185) to (4.3912623 2.5352944 6.8517185) with tilt (2.6757514e-08 -1.707328e-06 -8.9701613e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076417 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023042044 estimated relative force accuracy = 6.939043e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.046536559 -11.290301 -38754.24 -38752.521 -32586.99 -0.0090195813 0.15886614 0.00067699803 -260.36052 -38247.461 -38245.765 -32160.859 -0.0089016346 0.15678869 0.0006681451 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923549 -2.5352944 -6.8517185) to (4.3923549 2.5352944 6.8517185) with tilt (2.6757514e-08 -1.707328e-06 -8.9701613e-09) triclinic box = (-4.3923549 -2.5359252 -6.8517185) to (4.3923549 2.5359252 6.8517185) with tilt (2.6757514e-08 -1.707328e-06 -8.9701613e-09) triclinic box = (-4.3923549 -2.5359252 -6.8534233) to (4.3923549 2.5359252 6.8534233) with tilt (2.6757514e-08 -1.707328e-06 -8.9701613e-09) triclinic box = (-4.3923549 -2.5359252 -6.8534233) to (4.3923549 2.5359252 6.8534233) with tilt (2.6764172e-08 -1.707328e-06 -8.9701613e-09) triclinic box = (-4.3923549 -2.5359252 -6.8534233) to (4.3923549 2.5359252 6.8534233) with tilt (2.6764172e-08 -1.7077529e-06 -8.9701613e-09) triclinic box = (-4.3923549 -2.5359252 -6.8534233) to (4.3923549 2.5359252 6.8534233) with tilt (2.6764172e-08 -1.7077529e-06 -8.9723932e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763018 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052637 estimated relative force accuracy = 6.9422333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 405 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0.048919967 -11.29012 -40655.687 -40653.938 -34264.435 -0.0095258429 0.14881915 -0.0091624261 -260.35636 -40124.043 -40122.318 -33816.369 -0.009401276 0.14687308 -0.0090426115 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 121.71786240204497176 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3705024 -2.5359252 -6.8534233) to (4.3705024 2.5359252 6.8534233) with tilt (2.6764172e-08 -1.7077529e-06 -8.9723932e-09) triclinic box = (-4.3705024 -2.5233086 -6.8534233) to (4.3705024 2.5233086 6.8534233) with tilt (2.6764172e-08 -1.7077529e-06 -8.9723932e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6764172e-08 -1.7077529e-06 -8.9723932e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.7077529e-06 -8.9723932e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9723932e-09) triclinic box = (-4.3705024 -2.5233086 -6.8193267) to (4.3705024 2.5233086 6.8193267) with tilt (2.6631017e-08 -1.6992566e-06 -8.9277545e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786062 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843092 estimated relative force accuracy = 6.8791295e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 405 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 405 0 -11.292 -693.55176 -691.7268 1015.2867 -0.0055357329 0.19582256 -0.0010419823 -260.3997 -684.48237 -682.68127 1002.0101 -0.0054633436 0.19326184 -0.0010283566 410 0 -11.292 -684.20634 -682.43245 1009.4418 -0.0056997452 0.19106464 0.0052870452 -260.39971 -675.25916 -673.50847 996.24157 -0.0056252112 0.18856614 0.0052179079 Loop time of 0.108108 on 1 procs for 5 steps with 60 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 = -260.399704270604 -260.399706435997 -260.399706435997 Force two-norm initial, final = 12.216656 12.101054 Force max component initial, final = 8.7918604 8.7412086 Final line search alpha, max atom move = 2.7929848e-09 2.4414062e-08 Iterations, force evaluations = 5 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.034125 | 0.034125 | 0.034125 | 0.0 | 31.57 Bond | 1.0801e-05 | 1.0801e-05 | 1.0801e-05 | 0.0 | 0.01 Kspace | 0.024951 | 0.024951 | 0.024951 | 0.0 | 23.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00078382 | 0.00078382 | 0.00078382 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.7051e-05 | 1.7051e-05 | 1.7051e-05 | 0.0 | 0.02 Other | | 0.04822 | | | 44.60 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 410 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 410 0.0020631327 -11.292 -684.2064 -682.43252 1009.4408 -0.0056997466 0.19106503 0.0052869982 -260.39971 -675.25922 -673.50853 996.24062 -0.0056252125 0.18856653 0.0052178615 427 0.0020046579 -11.292 -686.82631 -685.03618 1011.4159 -0.0043029592 0.18594714 -0.0072184371 -260.39971 -677.84487 -676.07814 998.18983 -0.0042466905 0.18351556 -0.0071240435 Loop time of 0.0230542 on 1 procs for 17 steps with 60 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 = -260.399706436158 -260.399705931221 -260.39970615942 Force two-norm initial, final = 0.23772317 0.22972882 Force max component initial, final = 0.04757697 0.046228511 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013066 | 0.013066 | 0.013066 | 0.0 | 56.67 Bond | 4.208e-06 | 4.208e-06 | 4.208e-06 | 0.0 | 0.02 Kspace | 0.0095976 | 0.0095976 | 0.0095976 | 0.0 | 41.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00029858 | 0.00029858 | 0.00029858 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.8e-05 | | | 0.38 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 16 =========================== Changing box ... triclinic box = (-4.3486405 -2.5233032 -6.8193483) to (4.3486405 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.8193483) to (4.3486405 2.5106867 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638431 estimated relative force accuracy = 6.8174964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.054439021 -11.290071 43623.84 43625.731 40135.972 -0.0038664459 0.23805598 0.0042566016 -260.35523 43053.383 43055.249 39611.125 -0.0038158854 0.23494299 0.0042009391 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497331 -2.5106867 -6.7852516) to (4.3497331 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7852516) to (4.3497331 2.5113175 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30613738 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026169309 estimated relative force accuracy = 7.8808098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.051640694 -11.290266 41298.814 41300.672 38084.012 -0.009732397 0.24008657 0.0022342568 -260.35971 40758.76 40760.595 37585.998 -0.0096051291 0.23694702 0.00220504 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508258 -2.5113175 -6.7869564) to (4.3508258 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7869564) to (4.3508258 2.5119483 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806828 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265867 estimated relative force accuracy = 6.8235913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.048858866 -11.290443 38985.257 38987.115 36041.138 -0.005917205 0.22813456 0.00037593917 -260.36379 38475.457 38477.291 35569.838 -0.0058398273 0.22515131 0.00037102311 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519184 -2.5119483 -6.7886613) to (4.3519184 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7886613) to (4.3519184 2.5125792 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668808 estimated relative force accuracy = 6.8266443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.046080823 -11.290615 36683.492 36685.339 34008.092 -0.0047509221 0.22871188 -0.00046631189 -260.36776 36203.792 36205.615 33563.377 -0.0046887955 0.22572107 -0.00046021405 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.353011 -2.5125792 -6.7903661) to (4.353011 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7903661) to (4.353011 2.51321 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080452 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678959 estimated relative force accuracy = 6.8297011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.043313491 -11.29078 34393.348 34395.183 31986.47 -0.0071312368 0.22987602 -0.004481891 -260.37158 33943.595 33945.407 31568.191 -0.0070379836 0.22686999 -0.0044232825 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541036 -2.51321 -6.7920709) to (4.3541036 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7920709) to (4.3541036 2.5138408 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803366 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689122 estimated relative force accuracy = 6.8327616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.040563017 -11.29093 32115.038 32116.882 29975.486 -0.0077308905 0.22560395 0.0035323921 -260.37504 31695.078 31696.898 29583.505 -0.0076297957 0.22265379 0.0034862 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551962 -2.5138408 -6.7937758) to (4.3551962 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7937758) to (4.3551962 2.5144716 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802213 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699297 estimated relative force accuracy = 6.8358259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.037822622 -11.291071 29848.33 29850.19 27973.501 -0.0087449515 0.22017691 0.0016918902 -260.37827 29458.012 29459.847 27607.699 -0.0086305961 0.21729771 0.0016697658 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562889 -2.5144716 -6.7954806) to (4.3562889 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7954806) to (4.3562889 2.5151025 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709485 estimated relative force accuracy = 6.8388939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.035090561 -11.291202 27593.62 27595.463 25983.067 -0.0064236886 0.21441014 0.0001713639 -260.3813 27232.786 27234.605 25643.293 -0.0063396878 0.21160636 0.00016912302 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573815 -2.5151025 -6.7971854) to (4.3573815 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7971854) to (4.3573815 2.5157333 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719685 estimated relative force accuracy = 6.8419656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.032369746 -11.291319 25352.47 25354.284 24002.752 -0.0094260008 0.2195153 0.000185512 -260.384 25020.942 25022.732 23688.874 -0.0093027395 0.21664476 0.00018308611 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584741 -2.5157333 -6.7988903) to (4.3584741 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.7988903) to (4.3584741 2.5163641 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798751 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729897 estimated relative force accuracy = 6.845041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.029664306 -11.291429 23120.358 23122.184 22032.224 -0.0083921655 0.21842409 0.0021754474 -260.38654 22818.019 22819.822 21744.114 -0.0082824234 0.21556782 0.0021469996 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595667 -2.5163641 -6.8005951) to (4.3595667 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8005951) to (4.3595667 2.5169949 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740122 estimated relative force accuracy = 6.8481201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.026969466 -11.291526 20899.889 20901.691 20071.528 -0.0069701316 0.20880936 -0.0032965107 -260.38877 20626.587 20628.365 19809.058 -0.006878985 0.20607881 -0.0032534031 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606594 -2.5169949 -6.8023) to (4.3606594 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8023) to (4.3606594 2.5176258 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796444 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750359 estimated relative force accuracy = 6.851203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.024285726 -11.291618 18692.07 18693.895 18123.557 -0.0074185642 0.21061487 -0.004679907 -260.39091 18447.639 18449.439 17886.56 -0.0073215536 0.20786071 -0.0046187092 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.361752 -2.5176258 -6.8040048) to (4.361752 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8040048) to (4.361752 2.5182566 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760608 estimated relative force accuracy = 6.8542896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.021613216 -11.2917 16494.219 16496.038 16182.821 -0.0052169835 0.20032857 -0.0019463207 -260.3928 16278.529 16280.324 15971.202 -0.0051487624 0.19770893 -0.0019208692 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628446 -2.5182566 -6.8057096) to (4.3628446 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8057096) to (4.3628446 2.5188874 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002277087 estimated relative force accuracy = 6.8573799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.018955079 -11.291767 14309.907 14311.731 14252.523 -0.0077732317 0.20798696 0.0017207936 -260.39433 14122.781 14124.581 14066.146 -0.0076715832 0.20526717 0.0016982913 Loop time of 7.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639372 -2.5188874 -6.8074145) to (4.3639372 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8074145) to (4.3639372 2.5195182 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781144 estimated relative force accuracy = 6.8604739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.016301915 -11.291825 12134.549 12136.342 12332.175 -0.010052184 0.20788366 0.001728693 -260.39567 11975.869 11977.638 12170.91 -0.0099207338 0.20516522 0.0017060874 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 atoms 128.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.81e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650299 -2.5195182 -6.8091193) to (4.3650299 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8091193) to (4.3650299 2.5201491 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791431 estimated relative force accuracy = 6.8635717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.013662985 -11.291884 9969.8894 9971.6869 10421.103 -0.0087687556 0.2024747 -0.0026973855 -260.39704 9839.5158 9841.2898 10284.829 -0.008654089 0.19982699 -0.0026621125 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661225 -2.5201491 -6.8108241) to (4.3661225 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.8108241) to (4.3661225 2.5207799 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790678 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002280173 estimated relative force accuracy = 6.8666731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.011030845 -11.291922 7817.4308 7819.212 8520.2684 -0.010039202 0.2005679 -0.001216845 -260.39791 7715.2043 7716.9623 8408.8511 -0.0099079219 0.19794512 -0.0012009327 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672151 -2.5207799 -6.812529) to (4.3672151 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.812529) to (4.3672151 2.5214107 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812041 estimated relative force accuracy = 6.8697783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0084149674 -11.291956 5673.9449 5675.7496 6626.9302 -0.0095208607 0.19951373 0.0023843021 -260.3987 5599.7483 5601.5293 6540.2716 -0.0093963589 0.19690474 0.0023531232 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683077 -2.5214107 -6.8142338) to (4.3683077 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8142338) to (4.3683077 2.5220415 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822364 estimated relative force accuracy = 6.8728872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0058058596 -11.291981 3543.0904 3544.8966 4744.9502 -0.0098672175 0.19667665 -0.0022711246 -260.39927 3496.7583 3498.5409 4682.9018 -0.0097381866 0.19410476 -0.0022414257 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694003 -2.5220415 -6.8159387) to (4.3694003 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8159387) to (4.3694003 2.5226724 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592085 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026417737 estimated relative force accuracy = 7.9556229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0035404182 -11.291995 1424.2945 1426.099 2873.7496 -0.0044987945 0.19458227 0.0038152786 -260.3996 1405.6694 1407.4503 2836.1703 -0.004439965 0.19203777 0.0037653873 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370493 -2.5226724 -6.8176435) to (4.370493 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8176435) to (4.370493 2.5233032 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0020046579 -11.292 -686.82631 -685.03618 1011.4159 -0.0043029647 0.18594715 -0.0072184358 -260.39971 -677.84487 -676.07814 998.18983 -0.004246696 0.18351556 -0.0071240422 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3715856 -2.5233032 -6.8193483) to (4.3715856 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8193483) to (4.3715856 2.523934 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853409 estimated relative force accuracy = 6.8822361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0019745299 -11.291988 -2784.5638 -2782.7847 -840.25442 -0.0059744071 0.1965814 -0.0015016868 -260.39943 -2748.1508 -2746.395 -829.26663 -0.0058962814 0.19401075 -0.0014820497 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726782 -2.523934 -6.8210532) to (4.3726782 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.8210532) to (4.3726782 2.5245649 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863781 estimated relative force accuracy = 6.8853599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0045400796 -11.291981 -4872.5381 -4870.7723 -2684.2039 -0.0068499202 0.1857448 0.0010044234 -260.39928 -4808.8212 -4807.0785 -2649.1033 -0.0067603456 0.18331586 0.00099128882 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737708 -2.5245649 -6.822758) to (4.3737708 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.822758) to (4.3737708 2.5251957 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782607 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874167 estimated relative force accuracy = 6.8884873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.007097773 -11.291955 -6949.2891 -6947.4956 -4517.0807 -0.00449232 0.17870384 0.0073057676 -260.39868 -6858.4151 -6856.6451 -4458.0121 -0.0044335752 0.17636698 0.007210232 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748635 -2.5251957 -6.8244628) to (4.3748635 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8244628) to (4.3748635 2.5258265 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781455 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884564 estimated relative force accuracy = 6.8916185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.0096476252 -11.29191 -9010.2108 -9008.4388 -6340.5321 -0.0022857657 0.17995912 -0.0012222084 -260.39764 -8892.3867 -8890.6379 -6257.6186 -0.0022558753 0.17760584 -0.0012062259 Loop time of 8.51e-07 on 1 procs for 0 steps with 60 atoms 235.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.51e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759561 -2.5258265 -6.8261677) to (4.3759561 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8261677) to (4.3759561 2.5264573 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894974 estimated relative force accuracy = 6.8947533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.012178616 -11.291871 -11066.432 -11064.665 -8155.0251 -0.010416093 0.18162688 0.0012034966 -260.39674 -10921.719 -10919.975 -8048.384 -0.010279885 0.17925179 0.0011877588 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770487 -2.5264573 -6.8278725) to (4.3770487 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8278725) to (4.3770487 2.5270882 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905396 estimated relative force accuracy = 6.8978918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.01470446 -11.29182 -13110.987 -13109.221 -9960.2842 -0.0045149149 0.17576947 0.0025435792 -260.39555 -12939.538 -12937.796 -9830.0362 -0.0044558745 0.17347098 0.0025103175 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781413 -2.5270882 -6.8295773) to (4.3781413 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8295773) to (4.3781413 2.527719 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291583 estimated relative force accuracy = 6.9010341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.017216446 -11.291759 -15145.582 -15143.808 -11756.422 -0.0071830272 0.17588609 -0.00064921332 -260.39415 -14947.527 -14945.776 -11602.686 -0.0070890966 0.17358608 -0.00064072373 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379234 -2.527719 -6.8312822) to (4.379234 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.8312822) to (4.379234 2.5283498 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776845 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926276 estimated relative force accuracy = 6.9041801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.019714658 -11.291683 -17169.405 -17167.658 -13541.672 -0.0089053043 0.17621698 -0.0019953199 -260.3924 -16944.885 -16943.161 -13364.591 -0.008788852 0.17391264 -0.0019692277 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803266 -2.5283498 -6.832987) to (4.3803266 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.832987) to (4.3803266 2.5289806 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775693 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936735 estimated relative force accuracy = 6.9073297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.022204525 -11.291598 -19178.403 -19176.623 -15319.112 -0.0074068957 0.17409995 0.0025414056 -260.39043 -18927.612 -18925.856 -15118.788 -0.0073100377 0.17182329 0.0025081723 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814192 -2.5289806 -6.8346919) to (4.3814192 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8346919) to (4.3814192 2.5296115 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077454 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947206 estimated relative force accuracy = 6.9104831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.024690322 -11.291507 -21181.212 -21179.458 -17087.494 -0.0081754761 0.17694043 0.0047114936 -260.38835 -20904.231 -20902.5 -16864.045 -0.0080685676 0.17462663 0.0046498827 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825118 -2.5296115 -6.8363967) to (4.3825118 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8363967) to (4.3825118 2.5302423 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773388 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002295769 estimated relative force accuracy = 6.9136401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.027158657 -11.291409 -23173.536 -23171.772 -18846.03 -0.0040650955 0.17176783 -0.00058442869 -260.38608 -22870.502 -22868.761 -18599.586 -0.0040119373 0.16952167 -0.00057678627 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836045 -2.5302423 -6.8381015) to (4.3836045 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8381015) to (4.3836045 2.5308731 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968185 estimated relative force accuracy = 6.9168008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.029615132 -11.291296 -25155.772 -25154.007 -20594.622 -0.0026676166 0.16865057 0.0043179224 -260.38347 -24826.817 -24825.075 -20325.312 -0.0026327329 0.16644517 0.0042614581 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846971 -2.5308731 -6.8398064) to (4.3846971 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8398064) to (4.3846971 2.5315039 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978693 estimated relative force accuracy = 6.9199653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.032068903 -11.291188 -27128.446 -27126.675 -22336.265 -0.0029625387 0.16374085 0.005486107 -260.38097 -26773.694 -26771.947 -22044.18 -0.0029237983 0.16159965 0.0054143667 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857897 -2.5315039 -6.8415112) to (4.3857897 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.8415112) to (4.3857897 2.5321348 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989214 estimated relative force accuracy = 6.9231334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.034509522 -11.291059 -29089.738 -29087.985 -24067.949 -0.0081249986 0.15878294 0.0050397211 -260.37801 -28709.34 -28707.609 -23753.219 -0.0080187501 0.15670658 0.004973818 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868823 -2.5321348 -6.843216) to (4.3868823 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.843216) to (4.3868823 2.5327656 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076878 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999746 estimated relative force accuracy = 6.9263052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.036935015 -11.290921 -31040.883 -31039.159 -25789.372 -0.0062894782 0.16042313 0.0017649119 -260.37482 -30634.97 -30633.268 -25452.132 -0.0062072324 0.15832532 0.0017418327 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879749 -2.5327656 -6.8449209) to (4.3879749 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8449209) to (4.3879749 2.5333964 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767628 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010291 estimated relative force accuracy = 6.9294807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.03935407 -11.290781 -32983.571 -32981.841 -27503.33 -0.0023715974 0.15623284 -0.0048073191 -260.3716 -32552.254 -32550.547 -27143.676 -0.0023405847 0.15418982 -0.004744455 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890676 -2.5333964 -6.8466257) to (4.3890676 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8466257) to (4.3890676 2.5340272 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766477 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020848 estimated relative force accuracy = 6.9326599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.041766425 -11.290631 -34914.693 -34912.981 -29208.261 -0.0039070215 0.15643071 -0.0039563929 -260.36815 -34458.123 -34456.434 -28826.312 -0.0038559304 0.15438511 -0.0039046562 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901602 -2.5340272 -6.8483306) to (4.3901602 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8483306) to (4.3901602 2.5346581 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765325 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031417 estimated relative force accuracy = 6.9358428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.044165227 -11.290467 -36835.513 -36833.799 -30904.05 -0.0092887213 0.15478009 0.0009225213 -260.36437 -36353.825 -36352.133 -30499.926 -0.0091672552 0.15275607 0.00091045773 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912528 -2.5346581 -6.8500354) to (4.3912528 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8500354) to (4.3912528 2.5352889 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764173 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041998 estimated relative force accuracy = 6.9390294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.046550057 -11.290301 -38747.848 -38746.112 -32591.001 -0.0034530692 0.15544316 -0.0022695348 -260.36052 -38241.153 -38239.439 -32164.817 -0.0034079144 0.15341048 -0.0022398567 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923454 -2.5352889 -6.8517402) to (4.3923454 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8517402) to (4.3923454 2.5359197 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052592 estimated relative force accuracy = 6.9422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 427 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0.04893351 -11.290121 -40649.325 -40647.607 -34268.469 -0.0035688937 0.14907502 0.003112943 -260.35637 -40117.765 -40116.07 -33820.35 -0.0035222243 0.1471256 0.0030722359 Loop time of 5.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.57772504001128766 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370493 -2.5359197 -6.8534451) to (4.370493 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8534451) to (4.370493 2.5233032 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 427 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 427 0 -11.292 -686.82631 -685.03618 1011.4159 -0.004302968 0.18594715 -0.0072184356 -260.39971 -677.84487 -676.07814 998.18983 -0.0042466992 0.18351557 -0.0071240421 428 0 -11.292 -686.82631 -685.03618 1011.4159 -0.0043029679 0.18594715 -0.0072184357 -260.39971 -677.84487 -676.07814 998.18983 -0.0042466991 0.18351557 -0.0071240421 Loop time of 0.0299013 on 1 procs for 1 steps with 60 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 = -260.39970615942 -260.39970615942 -260.39970615942 Force two-norm initial, final = 12.135533 12.135533 Force max component initial, final = 8.7583299 8.7583299 Final line search alpha, max atom move = 2.7875249e-09 2.4414063e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.009762 | 0.009762 | 0.009762 | 0.0 | 32.65 Bond | 3.375e-06 | 3.375e-06 | 3.375e-06 | 0.0 | 0.01 Kspace | 0.0071724 | 0.0071724 | 0.0071724 | 0.0 | 23.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022071 | 0.00022071 | 0.00022071 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.319e-06 | 5.319e-06 | 5.319e-06 | 0.0 | 0.02 Other | | 0.01274 | | | 42.60 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 428 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 428 0.0020046579 -11.292 -686.82636 -685.03623 1011.4148 -0.0043029696 0.18594763 -0.007218491 -260.39971 -677.84491 -676.07819 998.18878 -0.0042467008 0.18351604 -0.0071240967 429 0.0020045243 -11.292 -686.82999 -685.05164 1011.4216 -0.003946862 0.18458344 -0.0040724629 -260.39971 -677.84849 -676.0934 998.1955 -0.00389525 0.1821697 -0.0040192084 Loop time of 0.00369468 on 1 procs for 1 steps with 60 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 = -260.39970615942 -260.39970615942 -260.399705954159 Force two-norm initial, final = 0.22972882 0.22969632 Force max component initial, final = 0.046228511 0.046225429 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020892 | 0.0020892 | 0.0020892 | 0.0 | 56.55 Bond | 8.33e-07 | 8.33e-07 | 8.33e-07 | 0.0 | 0.02 Kspace | 0.0015261 | 0.0015261 | 0.0015261 | 0.0 | 41.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.8332e-05 | 4.8332e-05 | 4.8332e-05 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.021e-05 | | | 0.82 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 17 =========================== Changing box ... triclinic box = (-4.3486405 -2.5233032 -6.8193483) to (4.3486405 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.8193483) to (4.3486405 2.5106867 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.9253735e-09) triclinic box = (-4.3486405 -2.5106867 -6.7852516) to (4.3486405 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638431 estimated relative force accuracy = 6.8174964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.054438731 -11.290071 43623.829 43625.712 40135.985 -0.0066698807 0.24294177 -0.0014686912 -260.35523 43053.372 43055.23 39611.138 -0.0065826605 0.23976488 -0.0014494855 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497331 -2.5106867 -6.7852516) to (4.3497331 2.5106867 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7852516) to (4.3497331 2.5113175 6.7852516) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6246154e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6873307e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.8807466e-09) triclinic box = (-4.3497331 -2.5113175 -6.7869564) to (4.3497331 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30613738 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026169309 estimated relative force accuracy = 7.8808098e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.051640311 -11.290266 41298.801 41300.662 38084.018 -0.008003468 0.23840092 0.0005565868 -260.35971 40758.747 40760.584 37586.004 -0.0078988088 0.23528342 0.00054930846 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508258 -2.5113175 -6.7869564) to (4.3508258 2.5113175 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7869564) to (4.3508258 2.5119483 6.7869564) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6252749e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6877546e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.882978e-09) triclinic box = (-4.3508258 -2.5119483 -6.7886613) to (4.3508258 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806828 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002265867 estimated relative force accuracy = 6.8235913e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.048858548 -11.290443 38985.244 38987.099 36041.145 -0.0054788774 0.22299357 0.0048112643 -260.36379 38475.445 38477.275 35569.845 -0.0054072316 0.22007754 0.0047483487 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519184 -2.5119483 -6.7886613) to (4.3519184 2.5119483 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7886613) to (4.3519184 2.5125792 6.7886613) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6259343e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6881786e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8852093e-09) triclinic box = (-4.3519184 -2.5125792 -6.7903661) to (4.3519184 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668808 estimated relative force accuracy = 6.8266443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.046080593 -11.290615 36683.481 36685.329 34008.091 -0.0036852012 0.22864395 -0.0015856749 -260.36776 36203.781 36205.605 33563.376 -0.0036370108 0.22565404 -0.0015649395 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.353011 -2.5125792 -6.7903661) to (4.353011 2.5125792 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7903661) to (4.353011 2.51321 6.7903661) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6265938e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6886025e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.8874407e-09) triclinic box = (-4.353011 -2.51321 -6.7920709) to (4.353011 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080452 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678959 estimated relative force accuracy = 6.8297011e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.043313074 -11.29078 34393.33 34395.169 31986.476 -0.0085640654 0.22495894 -0.00048269145 -260.37158 33943.578 33945.393 31568.197 -0.0084520754 0.22201721 -0.00047637942 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3541036 -2.51321 -6.7920709) to (4.3541036 2.51321 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7920709) to (4.3541036 2.5138408 6.7920709) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6272532e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6890265e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.889672e-09) triclinic box = (-4.3541036 -2.5138408 -6.7937758) to (4.3541036 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803366 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689122 estimated relative force accuracy = 6.8327616e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.040562821 -11.29093 32115.026 32116.871 29975.495 -0.0092971967 0.22898808 0.0018485492 -260.37504 31695.066 31696.888 29583.513 -0.0091756198 0.22599366 0.0018243763 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551962 -2.5138408 -6.7937758) to (4.3551962 2.5138408 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7937758) to (4.3551962 2.5144716 6.7937758) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6279127e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6894504e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8919033e-09) triclinic box = (-4.3551962 -2.5144716 -6.7954806) to (4.3551962 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802213 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699297 estimated relative force accuracy = 6.8358259e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.037822393 -11.291071 29848.319 29850.17 27973.502 -0.010231672 0.21519005 -0.00068348152 -260.37828 29458 29459.828 27607.7 -0.010097875 0.21237607 -0.00067454382 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562889 -2.5144716 -6.7954806) to (4.3562889 2.5144716 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7954806) to (4.3562889 2.5151025 6.7954806) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6285721e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6898744e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.8941347e-09) triclinic box = (-4.3562889 -2.5151025 -6.7971854) to (4.3562889 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709485 estimated relative force accuracy = 6.8388939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.035090264 -11.291202 27593.615 27595.458 25983.075 -0.0081967224 0.21968463 -0.0016671589 -260.3813 27232.781 27234.6 25643.301 -0.008089536 0.21681188 -0.0016453579 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573815 -2.5151025 -6.7971854) to (4.3573815 2.5151025 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7971854) to (4.3573815 2.5157333 6.7971854) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.6292316e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6902983e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.896366e-09) triclinic box = (-4.3573815 -2.5157333 -6.7988903) to (4.3573815 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719685 estimated relative force accuracy = 6.8419656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.032369371 -11.291319 25352.454 25354.268 24002.757 -0.0077308069 0.21846071 -0.0013756484 -260.384 25020.926 25022.717 23688.879 -0.0076297132 0.21560395 -0.0013576594 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584741 -2.5157333 -6.7988903) to (4.3584741 2.5157333 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.7988903) to (4.3584741 2.5163641 6.7988903) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.629891e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6907223e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.8985974e-09) triclinic box = (-4.3584741 -2.5163641 -6.8005951) to (4.3584741 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798751 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729897 estimated relative force accuracy = 6.845041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.029664203 -11.291429 23120.35 23122.169 22032.234 -0.0069758336 0.21882023 -0.00064075326 -260.38654 22818.011 22819.807 21744.124 -0.0068846125 0.21595878 -0.0006323743 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595667 -2.5163641 -6.8005951) to (4.3595667 2.5163641 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8005951) to (4.3595667 2.5169949 6.8005951) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6305505e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6911462e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9008287e-09) triclinic box = (-4.3595667 -2.5169949 -6.8023) to (4.3595667 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740122 estimated relative force accuracy = 6.8481201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.026969292 -11.291526 20899.884 20901.684 20071.533 -0.0054725018 0.21079337 -0.0028359804 -260.38877 20626.582 20628.359 19809.063 -0.0054009394 0.20803688 -0.0027988951 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606594 -2.5169949 -6.8023) to (4.3606594 2.5169949 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8023) to (4.3606594 2.5176258 6.8023) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6312099e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6915702e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9030601e-09) triclinic box = (-4.3606594 -2.5176258 -6.8040048) to (4.3606594 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796444 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750359 estimated relative force accuracy = 6.851203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.024285805 -11.291618 18692.062 18693.89 18123.564 -0.011986469 0.21258906 0.00030662508 -260.39091 18447.631 18449.435 17886.567 -0.011829725 0.20980909 0.00030261543 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.361752 -2.5176258 -6.8040048) to (4.361752 2.5176258 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8040048) to (4.361752 2.5182566 6.8040048) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6318694e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6919941e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9052914e-09) triclinic box = (-4.361752 -2.5182566 -6.8057096) to (4.361752 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760608 estimated relative force accuracy = 6.8542896e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.021612943 -11.2917 16494.21 16496.033 16182.836 -0.0023489504 0.19920141 -0.0022049876 -260.3928 16278.52 16280.319 15971.217 -0.0023182338 0.19659651 -0.0021761536 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628446 -2.5182566 -6.8057096) to (4.3628446 2.5182566 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8057096) to (4.3628446 2.5188874 6.8057096) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6325288e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.6924181e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9075227e-09) triclinic box = (-4.3628446 -2.5188874 -6.8074145) to (4.3628446 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002277087 estimated relative force accuracy = 6.8573799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.018954812 -11.291767 14309.893 14311.719 14252.529 -0.0040357788 0.2079316 0.0050947939 -260.39433 14122.766 14124.569 14066.152 -0.003983004 0.20521254 0.0050281707 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639372 -2.5188874 -6.8074145) to (4.3639372 2.5188874 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8074145) to (4.3639372 2.5195182 6.8074145) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6331883e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.692842e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9097541e-09) triclinic box = (-4.3639372 -2.5195182 -6.8091193) to (4.3639372 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781144 estimated relative force accuracy = 6.8604739e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.016301593 -11.291825 12134.535 12136.324 12332.186 -0.0081552608 0.21101324 0.0036625275 -260.39567 11975.855 11977.621 12170.921 -0.0080486166 0.20825388 0.0036146336 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650299 -2.5195182 -6.8091193) to (4.3650299 2.5195182 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8091193) to (4.3650299 2.5201491 6.8091193) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6338477e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.693266e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9119854e-09) triclinic box = (-4.3650299 -2.5201491 -6.8108241) to (4.3650299 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791431 estimated relative force accuracy = 6.8635717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.013662655 -11.291884 9969.8753 9971.6765 10421.115 -0.01273568 0.20588971 -0.0029372471 -260.39704 9839.5019 9841.2795 10284.841 -0.012569139 0.20319735 -0.0028988375 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661225 -2.5201491 -6.8108241) to (4.3661225 2.5201491 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.8108241) to (4.3661225 2.5207799 6.8108241) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6345072e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6936899e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9142168e-09) triclinic box = (-4.3661225 -2.5207799 -6.812529) to (4.3661225 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790678 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002280173 estimated relative force accuracy = 6.8666731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.011030734 -11.291922 7817.4149 7819.2015 8520.2725 -0.0079463971 0.20029301 0.0010913882 -260.39792 7715.1886 7716.9518 8408.8551 -0.0078424842 0.19767383 0.0010771164 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672151 -2.5207799 -6.812529) to (4.3672151 2.5207799 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.812529) to (4.3672151 2.5214107 6.812529) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6351666e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6941139e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9164481e-09) triclinic box = (-4.3672151 -2.5214107 -6.8142338) to (4.3672151 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812041 estimated relative force accuracy = 6.8697783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0084146948 -11.291956 5673.9288 5675.7331 6626.9339 -0.012196219 0.20059804 0.0056243916 -260.3987 5599.7324 5601.513 6540.2752 -0.012036733 0.19797487 0.0055508429 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683077 -2.5214107 -6.8142338) to (4.3683077 2.5214107 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8142338) to (4.3683077 2.5220415 6.8142338) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6358261e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6945379e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9186795e-09) triclinic box = (-4.3683077 -2.5220415 -6.8159387) to (4.3683077 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822364 estimated relative force accuracy = 6.8728872e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0058055705 -11.291981 3543.0757 3544.884 4744.9513 -0.0098417503 0.19800248 0.00066023296 -260.39927 3496.7439 3498.5285 4682.9028 -0.0097130524 0.19541325 0.00065159927 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3694003 -2.5220415 -6.8159387) to (4.3694003 2.5220415 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8159387) to (4.3694003 2.5226724 6.8159387) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.6364855e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6949618e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9209108e-09) triclinic box = (-4.3694003 -2.5226724 -6.8176435) to (4.3694003 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30592085 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026417737 estimated relative force accuracy = 7.9556229e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.003540492 -11.291995 1424.2833 1426.0879 2873.7557 -0.0040150193 0.19582425 0.0044555252 -260.3996 1405.6583 1407.4393 2836.1763 -0.003962516 0.19326351 0.0043972615 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.370493 -2.5226724 -6.8176435) to (4.370493 2.5226724 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8176435) to (4.370493 2.5233032 6.8176435) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.637145e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6953858e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9231421e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0020045243 -11.292 -686.82999 -685.05164 1011.4216 -0.0039468707 0.18458345 -0.0040724593 -260.39971 -677.84849 -676.0934 998.1955 -0.0038952585 0.1821697 -0.0040192049 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3715856 -2.5233032 -6.8193483) to (4.3715856 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8193483) to (4.3715856 2.523934 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6958097e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9253735e-09) triclinic box = (-4.3715856 -2.523934 -6.8210532) to (4.3715856 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853409 estimated relative force accuracy = 6.8822361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0019745658 -11.291988 -2784.5715 -2782.7937 -840.24693 -0.013241647 0.19412962 0.0025801325 -260.39943 -2748.1584 -2746.4039 -829.25924 -0.013068489 0.19159104 0.0025463928 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726782 -2.523934 -6.8210532) to (4.3726782 2.523934 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.8210532) to (4.3726782 2.5245649 6.8210532) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6384639e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6962337e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9276048e-09) triclinic box = (-4.3726782 -2.5245649 -6.822758) to (4.3726782 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863781 estimated relative force accuracy = 6.8853599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0045403488 -11.291981 -4872.5469 -4870.7784 -2684.2025 -0.010283455 0.19047793 -8.7264498e-06 -260.39928 -4808.8299 -4807.0846 -2649.1019 -0.010148981 0.1879871 -8.6123363e-06 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737708 -2.5245649 -6.822758) to (4.3737708 2.5245649 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.822758) to (4.3737708 2.5251957 6.822758) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6391233e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6966576e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9298362e-09) triclinic box = (-4.3737708 -2.5251957 -6.8244628) to (4.3737708 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782607 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874167 estimated relative force accuracy = 6.8884873e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0070982495 -11.291955 -6949.2966 -6947.5069 -4517.0712 -0.0012577679 0.18435789 0.007679769 -260.39868 -6858.4225 -6856.6562 -4458.0027 -0.0012413204 0.18194709 0.0075793427 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748635 -2.5251957 -6.8244628) to (4.3748635 2.5251957 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8244628) to (4.3748635 2.5258265 6.8244628) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6397828e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6970816e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9320675e-09) triclinic box = (-4.3748635 -2.5258265 -6.8261677) to (4.3748635 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781455 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884564 estimated relative force accuracy = 6.8916185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.0096482742 -11.29191 -9010.2166 -9008.4465 -6340.5213 -0.0049813443 0.17858275 0.0012274257 -260.39763 -8892.3924 -8890.6454 -6257.608 -0.0049162046 0.17624747 0.001211375 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759561 -2.5258265 -6.8261677) to (4.3759561 2.5258265 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8261677) to (4.3759561 2.5264573 6.8261677) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6404422e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6975055e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9342989e-09) triclinic box = (-4.3759561 -2.5264573 -6.8278725) to (4.3759561 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894974 estimated relative force accuracy = 6.8947533e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.012179172 -11.291871 -11066.441 -11064.668 -8155.029 -0.0072669047 0.17862131 0.0011216056 -260.39674 -10921.728 -10919.978 -8048.3878 -0.0071718774 0.17628553 0.0011069387 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770487 -2.5264573 -6.8278725) to (4.3770487 2.5264573 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8278725) to (4.3770487 2.5270882 6.8278725) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6411017e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6979295e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9365302e-09) triclinic box = (-4.3770487 -2.5270882 -6.8295773) to (4.3770487 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905396 estimated relative force accuracy = 6.8978918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.014704655 -11.29182 -13111 -13109.236 -9960.2795 -0.0052001293 0.17527997 0.0027120503 -260.39555 -12939.551 -12937.81 -9830.0316 -0.0051321286 0.17298788 0.0026765856 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781413 -2.5270882 -6.8295773) to (4.3781413 2.5270882 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8295773) to (4.3781413 2.527719 6.8295773) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6417611e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6983534e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9387615e-09) triclinic box = (-4.3781413 -2.527719 -6.8312822) to (4.3781413 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002291583 estimated relative force accuracy = 6.9010341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.017216798 -11.291759 -15145.587 -15143.81 -11756.421 -0.012792031 0.1779703 -0.00059827173 -260.39415 -14947.532 -14945.778 -11602.686 -0.012624753 0.17564303 -0.00059044829 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.379234 -2.527719 -6.8312822) to (4.379234 2.527719 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.8312822) to (4.379234 2.5283498 6.8312822) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.6424206e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6987774e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9409929e-09) triclinic box = (-4.379234 -2.5283498 -6.832987) to (4.379234 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776845 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926276 estimated relative force accuracy = 6.9041801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.019714917 -11.291683 -17169.407 -17167.663 -13541.665 -0.013601979 0.17467115 0.0014181479 -260.3924 -16944.887 -16943.166 -13364.584 -0.013424109 0.17238702 0.0013996032 Loop time of 5.9e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803266 -2.5283498 -6.832987) to (4.3803266 2.5283498 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.832987) to (4.3803266 2.5289806 6.832987) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.64308e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6992013e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9432242e-09) triclinic box = (-4.3803266 -2.5289806 -6.8346919) to (4.3803266 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775693 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936735 estimated relative force accuracy = 6.9073297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.022204949 -11.291598 -19178.409 -19176.637 -15319.108 -0.0063826722 0.17538002 -0.00084898317 -260.39043 -18927.618 -18925.869 -15118.785 -0.0062992077 0.17308662 -0.00083788124 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814192 -2.5289806 -6.8346919) to (4.3814192 2.5289806 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8346919) to (4.3814192 2.5296115 6.8346919) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6437395e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.6996253e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9454556e-09) triclinic box = (-4.3814192 -2.5296115 -6.8363967) to (4.3814192 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077454 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947206 estimated relative force accuracy = 6.9104831e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.024690524 -11.291507 -21181.222 -21179.459 -17087.488 -0.0066245404 0.17675745 0.0079861271 -260.38835 -20904.241 -20902.501 -16864.039 -0.0065379131 0.17444604 0.0078816946 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825118 -2.5296115 -6.8363967) to (4.3825118 2.5296115 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8363967) to (4.3825118 2.5302423 6.8363967) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6443989e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7000492e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9476869e-09) triclinic box = (-4.3825118 -2.5302423 -6.8381015) to (4.3825118 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773388 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002295769 estimated relative force accuracy = 6.9136401e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.02715904 -11.291409 -23173.55 -23171.786 -18846.031 -0.0079887667 0.17424108 0.00047871475 -260.38608 -22870.515 -22868.775 -18599.586 -0.0078842998 0.17196258 0.00047245472 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836045 -2.5302423 -6.8381015) to (4.3836045 2.5302423 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8381015) to (4.3836045 2.5308731 6.8381015) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6450584e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7004732e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9499183e-09) triclinic box = (-4.3836045 -2.5308731 -6.8398064) to (4.3836045 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968185 estimated relative force accuracy = 6.9168008e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.02961535 -11.291296 -25155.782 -25154.019 -20594.613 -0.0032239048 0.16798216 0.0053830558 -260.38347 -24826.826 -24825.086 -20325.303 -0.0031817467 0.1657855 0.0053126631 Loop time of 6.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846971 -2.5308731 -6.8398064) to (4.3846971 2.5308731 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8398064) to (4.3846971 2.5315039 6.8398064) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6457178e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7008971e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.9521496e-09) triclinic box = (-4.3846971 -2.5315039 -6.8415112) to (4.3846971 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978693 estimated relative force accuracy = 6.9199653e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.032069294 -11.291188 -27128.448 -27126.683 -22336.253 -0.005044275 0.16473031 0.0051894779 -260.38097 -26773.697 -26771.955 -22044.168 -0.0049783124 0.16257618 0.0051216165 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857897 -2.5315039 -6.8415112) to (4.3857897 2.5315039 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.8415112) to (4.3857897 2.5321348 6.8415112) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6463773e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.7013211e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.954381e-09) triclinic box = (-4.3857897 -2.5321348 -6.843216) to (4.3857897 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989214 estimated relative force accuracy = 6.9231334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.034509762 -11.291059 -29089.743 -29087.996 -24067.96 -0.0095964059 0.15930058 0.0071149004 -260.37801 -28709.344 -28707.62 -23753.229 -0.0094709163 0.15721745 0.0070218607 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868823 -2.5321348 -6.843216) to (4.3868823 2.5321348 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.843216) to (4.3868823 2.5327656 6.843216) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6470367e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.701745e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9566123e-09) triclinic box = (-4.3868823 -2.5327656 -6.8449209) to (4.3868823 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076878 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999746 estimated relative force accuracy = 6.9263052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.036935114 -11.290921 -31040.899 -31039.166 -25789.363 -0.0077902836 0.16165972 0.00099023518 -260.37482 -30634.985 -30633.276 -25452.123 -0.0076884122 0.15954574 0.00097728614 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879749 -2.5327656 -6.8449209) to (4.3879749 2.5327656 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8449209) to (4.3879749 2.5333964 6.8449209) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6476962e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.702169e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.9588436e-09) triclinic box = (-4.3879749 -2.5333964 -6.8466257) to (4.3879749 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767628 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010291 estimated relative force accuracy = 6.9294807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.03935427 -11.290781 -32983.581 -32981.849 -27503.326 -0.0057473889 0.15569484 -0.0036359265 -260.3716 -32552.264 -32550.554 -27143.673 -0.0056722318 0.15365886 -0.0035883805 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890676 -2.5333964 -6.8466257) to (4.3890676 2.5333964 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8466257) to (4.3890676 2.5340272 6.8466257) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6483556e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7025929e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.961075e-09) triclinic box = (-4.3890676 -2.5340272 -6.8483306) to (4.3890676 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766477 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020848 estimated relative force accuracy = 6.9326599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.041766713 -11.290631 -34914.711 -34912.991 -29208.265 -0.0047215555 0.15537223 -0.0018598351 -260.36815 -34458.14 -34456.443 -28826.316 -0.004659813 0.15334047 -0.0018355145 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901602 -2.5340272 -6.8483306) to (4.3901602 2.5340272 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8483306) to (4.3901602 2.5346581 6.8483306) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6490151e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7030169e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9633063e-09) triclinic box = (-4.3901602 -2.5346581 -6.8500354) to (4.3901602 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765325 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031417 estimated relative force accuracy = 6.9358428e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.044165485 -11.290467 -36835.519 -36833.804 -30904.04 -0.0077910673 0.15503859 0.0032450848 -260.36437 -36353.831 -36352.138 -30499.916 -0.0076891856 0.15301119 0.0032026497 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912528 -2.5346581 -6.8500354) to (4.3912528 2.5346581 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8500354) to (4.3912528 2.5352889 6.8500354) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.6496745e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7034409e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.9655377e-09) triclinic box = (-4.3912528 -2.5352889 -6.8517402) to (4.3912528 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764173 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041998 estimated relative force accuracy = 6.9390294e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.046550322 -11.290301 -38747.863 -38746.132 -32591 -0.003477129 0.15625301 0.00085407621 -260.36052 -38241.168 -38239.46 -32164.817 -0.0034316595 0.15420973 0.00084290768 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923454 -2.5352889 -6.8517402) to (4.3923454 2.5352889 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8517402) to (4.3923454 2.5359197 6.8517402) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.650334e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7038648e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.967769e-09) triclinic box = (-4.3923454 -2.5359197 -6.8534451) to (4.3923454 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052592 estimated relative force accuracy = 6.9422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 429 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0.048933676 -11.290121 -40649.335 -40647.616 -34268.462 -0.0027140052 0.14669147 0.00053979664 -260.35637 -40117.775 -40116.078 -33820.342 -0.0026785149 0.14477322 0.00053273786 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.58213117486961607 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.370493 -2.5359197 -6.8534451) to (4.370493 2.5359197 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8534451) to (4.370493 2.5233032 6.8534451) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6509934e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.7042888e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9700004e-09) triclinic box = (-4.370493 -2.5233032 -6.8193483) to (4.370493 2.5233032 6.8193483) with tilt (2.6378044e-08 -1.6958097e-06 -8.9253735e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843048 estimated relative force accuracy = 6.8791161e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 429 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 429 0 -11.292 -686.82999 -685.05164 1011.4216 -0.0039468752 0.18458345 -0.0040724576 -260.39971 -677.84849 -676.0934 998.1955 -0.0038952629 0.1821697 -0.0040192032 431 0 -11.292 -686.25046 -684.4751 1011.0586 -0.0014672406 0.19326897 -0.0032565086 -260.39971 -677.27654 -675.5244 997.83721 -0.0014480539 0.19074165 -0.0032139241 Loop time of 0.052545 on 1 procs for 2 steps with 60 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 = -260.399705954158 -260.399706254204 -260.399706254204 Force two-norm initial, final = 12.135657 12.128487 Force max component initial, final = 8.7583889 8.7552428 Final line search alpha, max atom move = 2.7885078e-09 2.4414063e-08 Iterations, force evaluations = 2 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016971 | 0.016971 | 0.016971 | 0.0 | 32.30 Bond | 5.289e-06 | 5.289e-06 | 5.289e-06 | 0.0 | 0.01 Kspace | 0.012298 | 0.012298 | 0.012298 | 0.0 | 23.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00037792 | 0.00037792 | 0.00037792 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.588e-06 | 8.588e-06 | 8.588e-06 | 0.0 | 0.02 Other | | 0.02288 | | | 43.55 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 431 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 431 0.0020087533 -11.292 -686.25046 -684.4751 1011.0586 -0.0014672405 0.19326897 -0.0032565089 -260.39971 -677.27655 -675.5244 997.83721 -0.0014480538 0.19074165 -0.0032139244 432 0.0020084135 -11.292 -686.27081 -684.48342 1011.0577 -0.010109484 0.19777942 0.0011093415 -260.39971 -677.29663 -675.53262 997.83638 -0.0099772848 0.19519311 0.001094835 Loop time of 0.00369766 on 1 procs for 1 steps with 60 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 = -260.399706254213 -260.399706254213 -260.399706792555 Force two-norm initial, final = 0.23016767 0.2301303 Force max component initial, final = 0.046322953 0.046315115 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0020851 | 0.0020851 | 0.0020851 | 0.0 | 56.39 Bond | 8.02e-07 | 8.02e-07 | 8.02e-07 | 0.0 | 0.02 Kspace | 0.0015366 | 0.0015366 | 0.0015366 | 0.0 | 41.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.6498e-05 | 4.6498e-05 | 4.6498e-05 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.861e-05 | | | 0.77 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 18 =========================== Changing box ... triclinic box = (-4.3486399 -2.5233029 -6.8193497) to (4.3486399 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.8193497) to (4.3486399 2.5106864 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638429 estimated relative force accuracy = 6.8174956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.054439776 -11.290071 43624.408 43626.271 40135.596 -0.0027663468 0.24003671 0.0086420446 -260.35523 43053.943 43055.782 39610.754 -0.002730172 0.23689782 0.0085290349 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497326 -2.5106864 -6.7852529) to (4.3497326 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7852529) to (4.3497326 2.5113172 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807983 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648542 estimated relative force accuracy = 6.8205411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.051641115 -11.290266 41298.694 41300.543 38082.766 -0.0081949915 0.23572571 -0.0014896027 -260.35972 40758.642 40760.467 37584.768 -0.0080878278 0.23264319 -0.0014701235 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508252 -2.5113172 -6.7869577) to (4.3508252 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7869577) to (4.3508252 2.511948 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30612534 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002618299 estimated relative force accuracy = 7.8849297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.048859902 -11.290442 38986.526 38988.401 36041.691 -0.01065654 0.22983568 0.00011079854 -260.36378 38476.71 38478.56 35570.384 -0.010517188 0.22683018 0.00010934965 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519178 -2.511948 -6.7886626) to (4.3519178 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7886626) to (4.3519178 2.5125788 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668806 estimated relative force accuracy = 6.8266435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.046081296 -11.290615 36684.078 36685.934 34007.75 -0.010690921 0.22820397 -4.1051181e-05 -260.36776 36204.37 36206.202 33563.04 -0.010551119 0.2252198 -4.0514366e-05 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530104 -2.5125788 -6.7903674) to (4.3530104 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7903674) to (4.3530104 2.5132097 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080452 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678956 estimated relative force accuracy = 6.8297003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.043314368 -11.29078 34393.909 34395.776 31986.108 -0.0019178479 0.22727125 0.0041295822 -260.37158 33944.149 33945.991 31567.834 -0.0018927687 0.22429928 0.0040755808 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.354103 -2.5132097 -6.7920723) to (4.354103 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7920723) to (4.354103 2.5138405 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803367 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689119 estimated relative force accuracy = 6.8327608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.040563724 -11.29093 32115.618 32117.438 29975.161 -0.011437847 0.22230615 -0.000777913 -260.37504 31695.65 31697.447 29583.184 -0.011288278 0.21939911 -0.00076774044 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551957 -2.5138405 -6.7937771) to (4.3551957 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7937771) to (4.3551957 2.5144713 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802213 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699294 estimated relative force accuracy = 6.8358251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.037823185 -11.291071 29848.916 29850.744 27973.146 -0.007114784 0.2163351 0.00023056543 -260.37827 29458.59 29460.394 27607.349 -0.0070217459 0.21350614 0.00022755038 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562883 -2.5144713 -6.7954819) to (4.3562883 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7954819) to (4.3562883 2.5151021 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709482 estimated relative force accuracy = 6.8388931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.035091267 -11.291202 27594.205 27596.024 25982.722 -0.0018924064 0.23063966 0.0027704204 -260.3813 27233.363 27235.159 25642.953 -0.0018676599 0.22762364 0.0027341923 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573809 -2.5151021 -6.7971868) to (4.3573809 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7971868) to (4.3573809 2.515733 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719682 estimated relative force accuracy = 6.8419648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.032370086 -11.291319 25353.019 25354.859 24002.398 -0.0093663276 0.21667296 0.0053685694 -260.384 25021.485 25023.3 23688.525 -0.0092438466 0.21383959 0.0052983661 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584735 -2.515733 -6.7988916) to (4.3584735 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.7988916) to (4.3584735 2.5163638 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798752 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729894 estimated relative force accuracy = 6.8450402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.029664766 -11.291429 23120.914 23122.761 22031.884 -0.0034769407 0.21679178 -0.0025808807 -260.38654 22818.568 22820.391 21743.779 -0.0034314736 0.21395685 -0.0025471312 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595662 -2.5163638 -6.8005964) to (4.3595662 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8005964) to (4.3595662 2.5169946 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740119 estimated relative force accuracy = 6.8481193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.026970057 -11.291526 20900.459 20902.281 20071.191 0.0043247985 0.20832874 -0.0012837358 -260.38877 20627.15 20628.947 19808.726 0.0042682443 0.20560448 -0.0012669487 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606588 -2.5169946 -6.8023013) to (4.3606588 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8023013) to (4.3606588 2.5176254 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796445 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750356 estimated relative force accuracy = 6.8512022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.024287201 -11.291618 18692.632 18694.448 18123.212 -0.0016947189 0.20863455 0.005540282 -260.39091 18448.193 18449.986 17886.22 -0.0016725575 0.20590629 0.0054678333 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617514 -2.5176254 -6.8040061) to (4.3617514 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.8040061) to (4.3617514 2.5182563 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760606 estimated relative force accuracy = 6.8542888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.021613817 -11.2917 16494.769 16496.578 16182.489 -0.015169138 0.21124417 -0.005085499 -260.3928 16279.072 16280.857 15970.874 -0.014970775 0.20848179 -0.0050189973 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.362844 -2.5182563 -6.805711) to (4.362844 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.805711) to (4.362844 2.5188871 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770867 estimated relative force accuracy = 6.8573791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.018956057 -11.291767 14310.481 14312.266 14252.18 -0.0068021405 0.20374036 0.00080981511 -260.39433 14123.347 14125.109 14065.808 -0.0067131907 0.20107611 0.00079922537 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639367 -2.5188871 -6.8074158) to (4.3639367 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8074158) to (4.3639367 2.5195179 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781142 estimated relative force accuracy = 6.8604731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.016302815 -11.291825 12135.117 12136.928 12331.831 -0.0089762687 0.20379031 -0.0044361974 -260.39567 11976.429 11978.216 12170.571 -0.0088588884 0.2011254 -0.0043781864 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650293 -2.5195179 -6.8091206) to (4.3650293 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8091206) to (4.3650293 2.5201487 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791428 estimated relative force accuracy = 6.8635709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.013663704 -11.291884 9970.4625 9972.2705 10420.757 -0.010509673 0.20422359 -0.0010602294 -260.39704 9840.0814 9841.8658 10284.488 -0.010372241 0.20155301 -0.001046365 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661219 -2.5201487 -6.8108255) to (4.3661219 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8108255) to (4.3661219 2.5207796 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790678 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801727 estimated relative force accuracy = 6.8666723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.011031688 -11.291922 7817.985 7819.7891 8519.9178 -0.0081332823 0.20137984 0.0037470674 -260.39791 7715.7513 7717.5318 8408.5052 -0.0080269255 0.19874645 0.003698068 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672145 -2.5207796 -6.8125303) to (4.3672145 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8125303) to (4.3672145 2.5214104 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812038 estimated relative force accuracy = 6.8697775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0084155476 -11.291956 5674.4964 5676.2763 6626.5761 -0.0094786132 0.19587957 -0.00024095178 -260.3987 5600.2925 5602.0492 6539.9221 -0.0093546639 0.1933181 -0.00023780092 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683071 -2.5214104 -6.8142351) to (4.3683071 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.8142351) to (4.3683071 2.5220412 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822362 estimated relative force accuracy = 6.8728864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0058065788 -11.291981 3543.6614 3545.4523 4744.5906 -0.0031214534 0.19772136 0.0041478397 -260.39927 3497.3219 3499.0893 4682.5468 -0.003080635 0.19513581 0.0040935995 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3693998 -2.5220412 -6.81594) to (4.3693998 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.81594) to (4.3693998 2.522672 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787219 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832697 estimated relative force accuracy = 6.875999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0035445342 -11.291996 1424.0088 1425.7851 2872.9441 -0.0082704999 0.19073922 0.0010767831 -260.39961 1405.3874 1407.1405 2835.3754 -0.0081623488 0.18824497 0.0010627023 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704924 -2.522672 -6.8176448) to (4.3704924 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8176448) to (4.3704924 2.5233029 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0020084135 -11.292 -686.27081 -684.48342 1011.0577 -0.010109482 0.19777941 0.0011093443 -260.39971 -677.29663 -675.53262 997.83638 -0.009977283 0.19519311 0.0010948377 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371585 -2.5233029 -6.8193497) to (4.371585 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8193497) to (4.371585 2.5239337 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853406 estimated relative force accuracy = 6.8822353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0019732006 -11.291988 -2784.0329 -2782.2372 -840.61639 1.7142644e-05 0.18497917 0.007283317 -260.39943 -2747.6269 -2745.8547 -829.62388 1.6918474e-05 0.18256025 0.007188075 Loop time of 8.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726776 -2.5239337 -6.8210545) to (4.3726776 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8210545) to (4.3726776 2.5245645 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863779 estimated relative force accuracy = 6.8853591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0045396598 -11.291981 -4871.9758 -4870.1947 -2684.5612 -0.0071125417 0.19250237 0.0016235461 -260.39927 -4808.2663 -4806.5084 -2649.456 -0.0070195329 0.18998507 0.0016023154 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737703 -2.5245645 -6.8227593) to (4.3737703 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8227593) to (4.3737703 2.5251953 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587279 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026473534 estimated relative force accuracy = 7.9724261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0070961889 -11.291955 -6947.8926 -6946.1469 -4516.9931 -0.0043793504 0.18150613 0.0001179907 -260.39867 -6857.0369 -6855.314 -4457.9256 -0.0043220828 0.17913263 0.00011644777 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748629 -2.5251953 -6.8244642) to (4.3748629 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.8244642) to (4.3748629 2.5258262 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781455 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884561 estimated relative force accuracy = 6.8916176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.0096467982 -11.29191 -9009.6734 -9007.9115 -6340.8981 -0.003603911 0.18515775 0.00018394649 -260.39764 -8891.8563 -8890.1175 -6257.9798 -0.0035567836 0.1827365 0.00018154107 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759555 -2.5258262 -6.826169) to (4.3759555 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.826169) to (4.3759555 2.526457 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894971 estimated relative force accuracy = 6.8947525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.012177621 -11.291871 -11065.893 -11064.139 -8155.3837 -0.0044574035 0.17589146 0.0084445139 -260.39674 -10921.187 -10919.457 -8048.7379 -0.0043991152 0.17359138 0.0083340872 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770481 -2.526457 -6.8278738) to (4.3770481 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8278738) to (4.3770481 2.5270878 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905393 estimated relative force accuracy = 6.897891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.014703236 -11.29182 -13110.451 -13108.682 -9960.6359 -0.010750695 0.1806681 0.0013013648 -260.39555 -12939.009 -12937.263 -9830.3833 -0.010610111 0.17830555 0.0012843472 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781408 -2.5270878 -6.8295787) to (4.3781408 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8295787) to (4.3781408 2.5277186 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915827 estimated relative force accuracy = 6.9010333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.017215519 -11.291759 -15145.041 -15143.259 -11756.789 -0.0067000184 0.17844532 -0.00054402474 -260.39416 -14946.993 -14945.234 -11603.048 -0.0066124041 0.17611184 -0.00053691068 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792334 -2.5277186 -6.8312835) to (4.3792334 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8312835) to (4.3792334 2.5283495 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776845 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926274 estimated relative force accuracy = 6.9041792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.019714067 -11.291683 -17168.875 -17167.093 -13542.028 -0.0052693118 0.1757061 -0.0046368074 -260.3924 -16944.362 -16942.604 -13364.942 -0.0052004064 0.17340844 -0.0045761731 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.380326 -2.5283495 -6.8329884) to (4.380326 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8329884) to (4.380326 2.5289803 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775693 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936733 estimated relative force accuracy = 6.9073289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.022203263 -11.291598 -19177.85 -19176.117 -15319.466 0.0040678277 0.17692603 0.00058087506 -260.39043 -18927.067 -18925.356 -15119.137 0.0040146339 0.17461242 0.00057327911 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814186 -2.5289803 -6.8346932) to (4.3814186 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.8346932) to (4.3814186 2.5296111 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774541 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947204 estimated relative force accuracy = 6.9104822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.024688913 -11.291507 -21180.689 -21178.942 -17087.849 -0.0053285825 0.17544636 0.00541615 -260.38835 -20903.715 -20901.99 -16864.396 -0.005258902 0.1731521 0.0053453244 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825112 -2.5296111 -6.836398) to (4.3825112 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.836398) to (4.3825112 2.5302419 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773388 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957687 estimated relative force accuracy = 6.9136393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.027157566 -11.291409 -23173.019 -23171.281 -18846.412 -0.003572457 0.16938529 -0.0030511164 -260.38608 -22869.991 -22868.276 -18599.963 -0.0035257409 0.16717028 -0.0030112178 Loop time of 5.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836039 -2.5302419 -6.8381029) to (4.3836039 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8381029) to (4.3836039 2.5308728 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968183 estimated relative force accuracy = 6.9168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.02961451 -11.291296 -25155.224 -25153.473 -20594.973 -0.0057363164 0.17209789 0.0019936798 -260.38347 -24826.276 -24824.547 -20325.658 -0.0056613041 0.16984742 0.001967609 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846965 -2.5308728 -6.8398077) to (4.3846965 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8398077) to (4.3846965 2.5315036 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978691 estimated relative force accuracy = 6.9199645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.032068341 -11.291188 -27127.9 -27126.168 -22336.621 -0.0027804853 0.17275665 -0.0042100369 -260.38097 -26773.156 -26771.446 -22044.531 -0.0027441256 0.17049756 -0.0041549834 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857891 -2.5315036 -6.8415125) to (4.3857891 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8415125) to (4.3857891 2.5321344 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989211 estimated relative force accuracy = 6.9231326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.034509018 -11.291059 -29089.195 -29087.455 -24068.308 -0.012516593 0.1644657 -0.00034628769 -260.37801 -28708.803 -28707.086 -23753.574 -0.012352917 0.16231503 -0.00034175938 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868817 -2.5321344 -6.8432174) to (4.3868817 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8432174) to (4.3868817 2.5327653 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572872 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026642238 estimated relative force accuracy = 8.0232308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.036934265 -11.29092 -31039.325 -31037.586 -25789.3 0.0014981854 0.15989308 0.002817841 -260.3748 -30633.432 -30631.715 -25452.061 0.001478594 0.1578022 0.0027809928 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879744 -2.5327653 -6.8449222) to (4.3879744 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8449222) to (4.3879744 2.5333961 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767629 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010288 estimated relative force accuracy = 6.9294799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.039353058 -11.290781 -32983.05 -32981.315 -27503.691 -0.00073164257 0.16642679 0.00035611276 -260.3716 -32551.739 -32550.028 -27144.032 -0.00072207507 0.16425047 0.00035145597 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.389067 -2.5333961 -6.8466271) to (4.389067 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8466271) to (4.389067 2.5340269 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766477 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020845 estimated relative force accuracy = 6.9326591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.041765868 -11.290632 -34914.186 -34912.45 -29208.626 -0.0057759554 0.15903606 0.0010848222 -260.36815 -34457.622 -34455.909 -28826.672 -0.0057004248 0.15695639 0.0010706362 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901596 -2.5340269 -6.8483319) to (4.3901596 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8483319) to (4.3901596 2.5346577 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765325 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031414 estimated relative force accuracy = 6.935842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.044164889 -11.290467 -36834.993 -36833.284 -30904.388 -0.0068379094 0.15399381 -0.0066860135 -260.36437 -36353.311 -36351.625 -30500.259 -0.0067484919 0.15198007 -0.0065985823 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912522 -2.5346577 -6.8500367) to (4.3912522 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8500367) to (4.3912522 2.5352886 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764174 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041996 estimated relative force accuracy = 6.9390286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.046549794 -11.290301 -38747.342 -38745.621 -32591.363 -0.0086024973 0.15469984 -0.0039241045 -260.36053 -38240.653 -38238.955 -32165.175 -0.0084900047 0.15267687 -0.00387279 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923449 -2.5352886 -6.8517416) to (4.3923449 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8517416) to (4.3923449 2.5359194 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052589 estimated relative force accuracy = 6.9422188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 432 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0.048932473 -11.29012 -40648.81 -40647.084 -34268.795 -0.0051008868 0.15410706 0.0027143057 -260.35637 -40117.257 -40115.553 -33820.671 -0.0050341839 0.15209184 0.0026788115 Loop time of 8.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.33095756032439283 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704924 -2.5359194 -6.8534464) to (4.3704924 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8534464) to (4.3704924 2.5233029 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 432 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 432 0 -11.292 -686.27081 -684.48342 1011.0577 -0.010109483 0.19777941 0.0011093426 -260.39971 -677.29663 -675.53262 997.83638 -0.0099772839 0.1951931 0.001094836 433 0 -11.292 -686.27081 -684.48342 1011.0577 -0.010109483 0.19777941 0.0011093425 -260.39971 -677.29663 -675.53262 997.83638 -0.0099772837 0.1951931 0.001094836 Loop time of 0.0299349 on 1 procs for 1 steps with 60 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 = -260.399706792555 -260.399706792555 -260.399706792555 Force two-norm initial, final = 12.128604 12.128604 Force max component initial, final = 8.7552372 8.7552372 Final line search alpha, max atom move = 2.7885096e-09 2.4414063e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0098338 | 0.0098338 | 0.0098338 | 0.0 | 32.85 Bond | 3.225e-06 | 3.225e-06 | 3.225e-06 | 0.0 | 0.01 Kspace | 0.0071294 | 0.0071294 | 0.0071294 | 0.0 | 23.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022605 | 0.00022605 | 0.00022605 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.173e-06 | 5.173e-06 | 5.173e-06 | 0.0 | 0.02 Other | | 0.01274 | | | 42.55 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 433 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 433 0.0020084135 -11.292 -686.27081 -684.48342 1011.0577 -0.010109483 0.19777941 0.0011093423 -260.39971 -677.29663 -675.53262 997.83637 -0.0099772837 0.1951931 0.0010948357 434 0.0020082561 -11.292 -686.28512 -684.49266 1011.0612 -0.0060537866 0.19757808 -0.0039837924 -260.39971 -677.31075 -675.54173 997.83985 -0.0059746228 0.19499441 -0.0039316974 Loop time of 0.00371861 on 1 procs for 1 steps with 60 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 = -260.399706792555 -260.399706792555 -260.399706983042 Force two-norm initial, final = 0.2301303 0.23010162 Force max component initial, final = 0.046315115 0.046311487 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021065 | 0.0021065 | 0.0021065 | 0.0 | 56.65 Bond | 8.43e-07 | 8.43e-07 | 8.43e-07 | 0.0 | 0.02 Kspace | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 41.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.9794e-05 | 4.9794e-05 | 4.9794e-05 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 3.109e-05 | | | 0.84 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 19 =========================== Changing box ... triclinic box = (-4.3486399 -2.5233029 -6.8193497) to (4.3486399 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.8193497) to (4.3486399 2.5106864 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638429 estimated relative force accuracy = 6.8174956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0544395 -11.290071 43624.411 43626.262 40135.611 -0.0045681917 0.2376526 0.0099924527 -260.35523 43053.946 43055.773 39610.768 -0.0045084547 0.23454488 0.0098617841 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497326 -2.5106864 -6.7852529) to (4.3497326 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7852529) to (4.3497326 2.5113172 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807983 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648542 estimated relative force accuracy = 6.8205411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.051641113 -11.290266 41298.676 41300.533 38082.775 -0.0094598916 0.23412741 -0.0029005542 -260.35972 40758.624 40760.457 37584.777 -0.0093361871 0.23106579 -0.0028626244 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508252 -2.5113172 -6.7869577) to (4.3508252 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7869577) to (4.3508252 2.511948 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30612534 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002618299 estimated relative force accuracy = 7.8849297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.048859705 -11.290442 38986.521 38988.393 36041.696 -0.008223688 0.22770873 -0.0050382752 -260.36378 38476.705 38478.552 35570.388 -0.0081161491 0.22473104 -0.004972391 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519178 -2.511948 -6.7886626) to (4.3519178 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7886626) to (4.3519178 2.5125788 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668806 estimated relative force accuracy = 6.8266435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.046081149 -11.290615 36684.066 36685.931 34007.757 -0.004972791 0.22706262 -0.004456484 -260.36776 36204.358 36206.199 33563.047 -0.0049077631 0.22409338 -0.0043982078 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530104 -2.5125788 -6.7903674) to (4.3530104 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7903674) to (4.3530104 2.5132097 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080452 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678956 estimated relative force accuracy = 6.8297003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.043314039 -11.29078 34393.908 34395.774 31986.122 -0.0030253346 0.22908894 0.0058550564 -260.37158 33944.148 33945.99 31567.848 -0.0029857731 0.22609321 0.0057784914 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.354103 -2.5132097 -6.7920723) to (4.354103 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7920723) to (4.354103 2.5138405 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803367 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689119 estimated relative force accuracy = 6.8327608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.040563436 -11.29093 32115.607 32117.426 29975.165 -0.012652302 0.22170637 -0.0026756879 -260.37504 31695.64 31697.435 29583.187 -0.012486851 0.21880718 -0.0026406986 Loop time of 5.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551957 -2.5138405 -6.7937771) to (4.3551957 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7937771) to (4.3551957 2.5144713 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802213 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699294 estimated relative force accuracy = 6.8358251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.037822826 -11.291071 29848.909 29850.732 27973.163 -0.0055750384 0.21761574 0.0010339591 -260.37827 29458.583 29460.382 27607.365 -0.0055021351 0.21477004 0.0010204383 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562883 -2.5144713 -6.7954819) to (4.3562883 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7954819) to (4.3562883 2.5151021 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709482 estimated relative force accuracy = 6.8388931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.035090965 -11.291202 27594.194 27596.018 25982.728 -0.0053465478 0.22974766 0.0013087852 -260.3813 27233.352 27235.152 25642.959 -0.0052766324 0.22674331 0.0012916706 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573809 -2.5151021 -6.7971868) to (4.3573809 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7971868) to (4.3573809 2.515733 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719682 estimated relative force accuracy = 6.8419648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.032369865 -11.291319 25353.007 25354.847 24002.399 -0.0080908933 0.2184051 0.0056588623 -260.384 25021.473 25023.288 23688.526 -0.0079850908 0.21554908 0.0055848629 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584735 -2.515733 -6.7988916) to (4.3584735 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.7988916) to (4.3584735 2.5163638 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798752 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729894 estimated relative force accuracy = 6.8450402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.029664421 -11.291429 23120.907 23122.749 22031.883 -0.0035935449 0.21839168 -0.0031872982 -260.38654 22818.561 22820.379 21743.778 -0.003546553 0.21553583 -0.0031456187 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595662 -2.5163638 -6.8005964) to (4.3595662 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8005964) to (4.3595662 2.5169946 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740119 estimated relative force accuracy = 6.8481193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.026969791 -11.291526 20900.449 20902.267 20071.184 0.0032886733 0.20568537 -0.00074360738 -260.38877 20627.139 20628.934 19808.719 0.0032456682 0.20299568 -0.00073388343 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606588 -2.5169946 -6.8023013) to (4.3606588 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8023013) to (4.3606588 2.5176254 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796445 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750356 estimated relative force accuracy = 6.8512022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.024286665 -11.291618 18692.619 18694.435 18123.216 0.00037834442 0.2079647 0.0026853763 -260.39091 18448.181 18449.973 17886.224 0.00037339691 0.2052452 0.0026502604 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617514 -2.5176254 -6.8040061) to (4.3617514 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.8040061) to (4.3617514 2.5182563 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760606 estimated relative force accuracy = 6.8542888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.021613437 -11.2917 16494.762 16496.569 16182.488 -0.01020635 0.2108166 -0.00016748735 -260.3928 16279.064 16280.848 15970.873 -0.010072885 0.20805981 -0.00016529716 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.362844 -2.5182563 -6.805711) to (4.362844 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.805711) to (4.362844 2.5188871 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770867 estimated relative force accuracy = 6.8573791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.018955581 -11.291767 14310.465 14312.255 14252.186 -0.0060322318 0.20345192 -0.00064559558 -260.39433 14123.331 14125.098 14065.814 -0.0059533499 0.20079143 -0.0006371533 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639367 -2.5188871 -6.8074158) to (4.3639367 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8074158) to (4.3639367 2.5195179 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781142 estimated relative force accuracy = 6.8604731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.016302432 -11.291825 12135.097 12136.919 12331.837 -0.0067749079 0.20519317 -0.0011659255 -260.39567 11976.409 11978.208 12170.577 -0.0066863142 0.20250991 -0.001150679 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650293 -2.5195179 -6.8091206) to (4.3650293 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8091206) to (4.3650293 2.5201487 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791428 estimated relative force accuracy = 6.8635709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.013663266 -11.291884 9970.4467 9972.2581 10420.764 -0.0099449387 0.20372594 -0.00063956188 -260.39704 9840.0658 9841.8535 10284.494 -0.0098148914 0.20106187 -0.0006311985 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661219 -2.5201487 -6.8108255) to (4.3661219 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8108255) to (4.3661219 2.5207796 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790678 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801727 estimated relative force accuracy = 6.8666723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.011031397 -11.291922 7817.9677 7819.779 8519.9199 -0.010201581 0.20169214 0.0020325492 -260.39792 7715.7342 7717.5218 8408.5072 -0.010068178 0.19905466 0.0020059701 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672145 -2.5207796 -6.8125303) to (4.3672145 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8125303) to (4.3672145 2.5214104 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812038 estimated relative force accuracy = 6.8697775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0084152832 -11.291956 5674.4828 5676.2611 6626.5797 -0.0070843472 0.19736581 -0.00044486482 -260.3987 5600.2791 5602.0342 6539.9257 -0.0069917071 0.19478491 -0.00043904744 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683071 -2.5214104 -6.8142351) to (4.3683071 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.8142351) to (4.3683071 2.5220412 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822362 estimated relative force accuracy = 6.8728864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0058061999 -11.291981 3543.6491 3545.4357 4744.596 -0.0014795848 0.20098359 0.00092750944 -260.39927 3497.3097 3499.073 4682.5522 -0.0014602367 0.19835538 0.00091538064 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3693998 -2.5220412 -6.81594) to (4.3693998 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.81594) to (4.3693998 2.522672 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787219 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832697 estimated relative force accuracy = 6.875999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0035442042 -11.291996 1423.9946 1425.7692 2872.9496 -0.003452237 0.19297218 -0.0010457473 -260.39961 1405.3734 1407.1248 2835.3808 -0.003407093 0.19044873 -0.0010320724 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704924 -2.522672 -6.8176448) to (4.3704924 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8176448) to (4.3704924 2.5233029 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0020082561 -11.292 -686.28512 -684.49266 1011.0612 -0.006053785 0.19757808 -0.0039837864 -260.39971 -677.31075 -675.54173 997.83985 -0.0059746213 0.19499441 -0.0039316915 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371585 -2.5233029 -6.8193497) to (4.371585 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8193497) to (4.371585 2.5239337 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853406 estimated relative force accuracy = 6.8822353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0019736851 -11.291988 -2784.0456 -2782.2462 -840.61238 0.00015110695 0.18434451 0.0024659497 -260.39943 -2747.6394 -2745.8635 -829.61992 0.00014913097 0.18193388 0.0024337031 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726776 -2.5239337 -6.8210545) to (4.3726776 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8210545) to (4.3726776 2.5245645 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863779 estimated relative force accuracy = 6.8853591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.004539902 -11.291981 -4871.9926 -4870.2023 -2684.5503 -0.0088610896 0.19097971 0.0014244886 -260.39927 -4808.2828 -4806.5159 -2649.4451 -0.0087452155 0.18848232 0.0014058609 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737703 -2.5245645 -6.8227593) to (4.3737703 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8227593) to (4.3737703 2.5251953 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587279 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026473534 estimated relative force accuracy = 7.9724261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0070964602 -11.291955 -6947.9067 -6946.1559 -4516.992 -0.0031956284 0.18143785 -0.0022342727 -260.39867 -6857.0507 -6855.3229 -4457.9245 -0.0031538401 0.17906523 -0.0022050557 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748629 -2.5251953 -6.8244642) to (4.3748629 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.8244642) to (4.3748629 2.5258262 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781455 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884561 estimated relative force accuracy = 6.8916176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.0096469951 -11.29191 -9009.6852 -9007.925 -6340.8962 -0.0059139562 0.18181108 0.00085343276 -260.39764 -8891.868 -8890.1308 -6257.978 -0.0058366209 0.17943358 0.00084227264 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759555 -2.5258262 -6.826169) to (4.3759555 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.826169) to (4.3759555 2.526457 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894971 estimated relative force accuracy = 6.8947525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.012177828 -11.291871 -11065.898 -11064.146 -8155.3814 -0.0016204622 0.18033103 0.0087781929 -260.39674 -10921.192 -10919.463 -8048.7356 -0.0015992719 0.17797289 0.0086634028 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770481 -2.526457 -6.8278738) to (4.3770481 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8278738) to (4.3770481 2.5270878 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905393 estimated relative force accuracy = 6.897891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.014703358 -11.29182 -13110.466 -13108.693 -9960.6396 -0.010281596 0.17874294 -0.0022785437 -260.39555 -12939.024 -12937.274 -9830.387 -0.010147147 0.17640557 -0.0022487478 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781408 -2.5270878 -6.8295787) to (4.3781408 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8295787) to (4.3781408 2.5277186 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915827 estimated relative force accuracy = 6.9010333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.017215791 -11.291759 -15145.052 -15143.263 -11756.775 -0.0075687283 0.17376173 0.0033626672 -260.39415 -14947.004 -14945.239 -11603.035 -0.0074697541 0.17148949 0.0033186945 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792334 -2.5277186 -6.8312835) to (4.3792334 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8312835) to (4.3792334 2.5283495 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776845 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926274 estimated relative force accuracy = 6.9041792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.019714252 -11.291683 -17168.888 -17167.104 -13542.019 -0.0039548403 0.17532461 -0.0037557698 -260.3924 -16944.375 -16942.615 -13364.934 -0.0039031239 0.17303194 -0.0037066566 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.380326 -2.5283495 -6.8329884) to (4.380326 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8329884) to (4.380326 2.5289803 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775693 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936733 estimated relative force accuracy = 6.9073289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.022203612 -11.291598 -19177.868 -19176.127 -15319.462 4.4960708e-05 0.17320982 0.0028576982 -260.39043 -18927.084 -18925.366 -15119.134 4.4372769e-05 0.1709448 0.0028203288 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814186 -2.5289803 -6.8346932) to (4.3814186 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.8346932) to (4.3814186 2.5296111 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774541 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947204 estimated relative force accuracy = 6.9104822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.024689302 -11.291507 -21180.706 -21178.948 -17087.837 -0.0032539297 0.17240353 0.0055353486 -260.38835 -20903.732 -20901.996 -16864.384 -0.0032113789 0.17014905 0.0054629644 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825112 -2.5296111 -6.836398) to (4.3825112 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.836398) to (4.3825112 2.5302419 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773388 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957687 estimated relative force accuracy = 6.9136393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.027158057 -11.291409 -23173.036 -23171.291 -18846.404 -0.0024876202 0.16843022 -0.0024855951 -260.38609 -22870.008 -22868.286 -18599.954 -0.0024550902 0.1662277 -0.0024530916 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836039 -2.5302419 -6.8381029) to (4.3836039 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8381029) to (4.3836039 2.5308728 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968183 estimated relative force accuracy = 6.9168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.029614241 -11.291296 -25155.238 -25153.477 -20594.968 -0.0086796412 0.17049691 0.00082348525 -260.38347 -24826.29 -24824.552 -20325.653 -0.0085661398 0.16826737 0.00081271676 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846965 -2.5308728 -6.8398077) to (4.3846965 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8398077) to (4.3846965 2.5315036 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978691 estimated relative force accuracy = 6.9199645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.032068479 -11.291188 -27127.901 -27126.171 -22336.613 -0.0042648478 0.17246843 -0.002686934 -260.38097 -26773.157 -26771.45 -22044.523 -0.0042090775 0.17021311 -0.0026517977 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857891 -2.5315036 -6.8415125) to (4.3857891 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8415125) to (4.3857891 2.5321344 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989211 estimated relative force accuracy = 6.9231326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.034509215 -11.291059 -29089.204 -29087.462 -24068.301 -0.0094815196 0.16362764 -0.0019182717 -260.37801 -28708.812 -28707.093 -23753.566 -0.0093575323 0.16148792 -0.0018931869 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868817 -2.5321344 -6.8432174) to (4.3868817 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8432174) to (4.3868817 2.5327653 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572872 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026642238 estimated relative force accuracy = 8.0232308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.036934519 -11.29092 -31039.327 -31037.6 -25789.304 -0.00040031567 0.16232155 0.0025248521 -260.3748 -30633.434 -30631.73 -25452.064 -0.00039508085 0.16019891 0.0024918353 Loop time of 6.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879744 -2.5327653 -6.8449222) to (4.3879744 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8449222) to (4.3879744 2.5333961 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767629 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010288 estimated relative force accuracy = 6.9294799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.039353467 -11.290781 -32983.056 -32981.33 -27503.687 -0.0039868375 0.1641515 -0.0025971877 -260.3716 -32551.745 -32550.041 -27144.028 -0.0039347027 0.16200494 -0.002563225 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.389067 -2.5333961 -6.8466271) to (4.389067 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8466271) to (4.389067 2.5340269 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766477 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020845 estimated relative force accuracy = 6.9326591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.041766148 -11.290632 -34914.196 -34912.47 -29208.621 -0.005843598 0.15859443 -0.00076772885 -260.36815 -34457.632 -34455.929 -28826.667 -0.0057671828 0.15652053 -0.00075768947 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901596 -2.5340269 -6.8483319) to (4.3901596 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8483319) to (4.3901596 2.5346577 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765325 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031414 estimated relative force accuracy = 6.935842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.044164955 -11.290467 -36835.008 -36833.291 -30904.38 -0.0054404372 0.15570708 -0.0040039559 -260.36437 -36353.326 -36351.632 -30500.251 -0.005369294 0.15367094 -0.0039515972 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912522 -2.5346577 -6.8500367) to (4.3912522 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8500367) to (4.3912522 2.5352886 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764174 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041996 estimated relative force accuracy = 6.9390286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.046549911 -11.290301 -38747.357 -38745.628 -32591.357 -0.0078902307 0.15140086 -0.0027540678 -260.36053 -38240.668 -38238.962 -32165.169 -0.0077870523 0.14942103 -0.0027180536 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923449 -2.5352886 -6.8517416) to (4.3923449 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8517416) to (4.3923449 2.5359194 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052589 estimated relative force accuracy = 6.9422188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 434 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0.048932933 -11.29012 -40648.822 -40647.097 -34268.784 -0.0055964626 0.1536383 -0.00039239968 -260.35637 -40117.268 -40115.565 -33820.66 -0.0055232791 0.15162921 -0.00038726838 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.33754449901097416 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704924 -2.5359194 -6.8534464) to (4.3704924 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8534464) to (4.3704924 2.5233029 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 434 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 434 0 -11.292 -686.28512 -684.49266 1011.0612 -0.0060537816 0.19757808 -0.0039837831 -260.39971 -677.31075 -675.54173 997.83985 -0.0059746179 0.1949944 -0.0039316882 435 0 -11.292 -686.28512 -684.49266 1011.0612 -0.0060537814 0.19757808 -0.003983783 -260.39971 -677.31075 -675.54173 997.83985 -0.0059746177 0.1949944 -0.0039316881 Loop time of 0.0298915 on 1 procs for 1 steps with 60 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 = -260.399706983042 -260.399706983042 -260.399706983042 Force two-norm initial, final = 12.128725 12.128725 Force max component initial, final = 8.7552677 8.7552677 Final line search alpha, max atom move = 2.7884998e-09 2.4414062e-08 Iterations, force evaluations = 1 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0097829 | 0.0097829 | 0.0097829 | 0.0 | 32.73 Bond | 3.644e-06 | 3.644e-06 | 3.644e-06 | 0.0 | 0.01 Kspace | 0.0071697 | 0.0071697 | 0.0071697 | 0.0 | 23.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000223 | 0.000223 | 0.000223 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.019e-06 | 5.019e-06 | 5.019e-06 | 0.0 | 0.02 Other | | 0.01271 | | | 42.51 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 435 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 435 0.0020082561 -11.292 -686.28512 -684.49266 1011.0612 -0.0060537812 0.19757808 -0.0039837833 -260.39971 -677.31075 -675.54173 997.83985 -0.0059746175 0.1949944 -0.0039316884 436 0.0020084453 -11.292 -686.29431 -684.5009 1011.0724 -0.0059453852 0.19298664 -0.0050622477 -260.39971 -677.31982 -675.54987 997.85084 -0.005867639 0.190463 -0.00499605 Loop time of 0.00370314 on 1 procs for 1 steps with 60 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 = -260.399706983042 -260.399706983042 -260.39970656686 Force two-norm initial, final = 0.23010162 0.23008173 Force max component initial, final = 0.046311487 0.046315849 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0021039 | 0.0021039 | 0.0021039 | 0.0 | 56.81 Bond | 8.62e-07 | 8.62e-07 | 8.62e-07 | 0.0 | 0.02 Kspace | 0.001509 | 0.001509 | 0.001509 | 0.0 | 40.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.869e-05 | 4.869e-05 | 4.869e-05 | 0.0 | 1.31 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.071e-05 | | | 1.10 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 20 =========================== Changing box ... triclinic box = (-4.3486399 -2.5233029 -6.8193497) to (4.3486399 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.8193497) to (4.3486399 2.5106864 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.926842e-09) triclinic box = (-4.3486399 -2.5106864 -6.7852529) to (4.3486399 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809137 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638429 estimated relative force accuracy = 6.8174956e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.054439077 -11.290071 43624.39 43626.25 40135.615 -0.0079843757 0.23937784 0.0081477027 -260.35523 43053.925 43055.761 39610.772 -0.0078799661 0.23624756 0.0080411574 Loop time of 7.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497326 -2.5106864 -6.7852529) to (4.3497326 2.5106864 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7852529) to (4.3497326 2.5113172 6.7852529) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6234673e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.687132e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8822078e-09) triclinic box = (-4.3497326 -2.5113172 -6.7869577) to (4.3497326 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807983 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648542 estimated relative force accuracy = 6.8205411e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.051640727 -11.290266 41298.663 41300.516 38082.773 -0.0077286991 0.23677482 -0.0033398125 -260.35972 40758.611 40760.44 37584.774 -0.007627633 0.23367858 -0.0032961386 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508252 -2.5113172 -6.7869577) to (4.3508252 2.5113172 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7869577) to (4.3508252 2.511948 6.7869577) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6241264e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6875559e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8844395e-09) triclinic box = (-4.3508252 -2.511948 -6.7886626) to (4.3508252 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30612534 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002618299 estimated relative force accuracy = 7.8849297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.048859347 -11.290442 38986.512 38988.383 36041.707 -0.0060705154 0.23054975 -0.0049458225 -260.36378 38476.696 38478.542 35570.399 -0.0059911329 0.22753491 -0.0048811473 Loop time of 8.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519178 -2.511948 -6.7886626) to (4.3519178 2.511948 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7886626) to (4.3519178 2.5125788 6.7886626) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6247856e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6879798e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8866712e-09) triclinic box = (-4.3519178 -2.5125788 -6.7903674) to (4.3519178 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805674 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668806 estimated relative force accuracy = 6.8266435e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.046080795 -11.290615 36684.053 36685.922 34007.761 -0.0045286773 0.22701121 0.00073803793 -260.36776 36204.346 36206.19 33563.051 -0.0044694569 0.22404265 0.0007283868 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530104 -2.5125788 -6.7903674) to (4.3530104 2.5125788 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7903674) to (4.3530104 2.5132097 6.7903674) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6254447e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6884037e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8889029e-09) triclinic box = (-4.3530104 -2.5132097 -6.7920723) to (4.3530104 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080452 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678956 estimated relative force accuracy = 6.8297003e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.043313828 -11.29078 34393.895 34395.758 31986.122 -0.0013461898 0.22644154 0.0012196187 -260.37158 33944.135 33945.973 31567.848 -0.0013285861 0.22348042 0.0012036701 Loop time of 6.3e-07 on 1 procs for 0 steps with 60 atoms 158.7% 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 | | 6.3e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.354103 -2.5132097 -6.7920723) to (4.354103 2.5132097 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7920723) to (4.354103 2.5138405 6.7920723) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6261039e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6888276e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8911346e-09) triclinic box = (-4.354103 -2.5138405 -6.7937771) to (4.354103 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803367 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689119 estimated relative force accuracy = 6.8327608e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.040563024 -11.29093 32115.589 32117.418 29975.166 -0.011594059 0.21771026 -0.00034567067 -260.37504 31695.622 31697.427 29583.189 -0.011442446 0.21486332 -0.00034115043 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551957 -2.5138405 -6.7937771) to (4.3551957 2.5138405 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7937771) to (4.3551957 2.5144713 6.7937771) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6267631e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6892515e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8933664e-09) triclinic box = (-4.3551957 -2.5144713 -6.7954819) to (4.3551957 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802213 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699294 estimated relative force accuracy = 6.8358251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.037822692 -11.291071 29848.895 29850.717 27973.169 -0.0069430677 0.21994695 -0.0025432585 -260.37827 29458.569 29460.367 27607.371 -0.0068522751 0.21707077 -0.002510001 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562883 -2.5144713 -6.7954819) to (4.3562883 2.5144713 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7954819) to (4.3562883 2.5151021 6.7954819) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6274222e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6896754e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8955981e-09) triclinic box = (-4.3562883 -2.5151021 -6.7971868) to (4.3562883 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801059 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709482 estimated relative force accuracy = 6.8388931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.035090787 -11.291202 27594.176 27596.002 25982.731 -0.0034600847 0.22187669 0.0028479174 -260.3813 27233.334 27235.137 25642.961 -0.0034148381 0.21897527 0.002810676 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573809 -2.5151021 -6.7971868) to (4.3573809 2.5151021 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7971868) to (4.3573809 2.515733 6.7971868) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6280814e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6900993e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.8978298e-09) triclinic box = (-4.3573809 -2.515733 -6.7988916) to (4.3573809 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799905 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719682 estimated relative force accuracy = 6.8419648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.032369581 -11.291319 25352.998 25354.84 24002.405 -0.0039170206 0.21274562 0.0047916772 -260.384 25021.464 25023.281 23688.532 -0.0038657988 0.20996361 0.0047290178 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584735 -2.515733 -6.7988916) to (4.3584735 2.515733 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.7988916) to (4.3584735 2.5163638 6.7988916) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6287406e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6905232e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9000615e-09) triclinic box = (-4.3584735 -2.5163638 -6.8005964) to (4.3584735 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798752 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729894 estimated relative force accuracy = 6.8450402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.029664261 -11.291429 23120.895 23122.732 22031.891 -0.00096789891 0.21947712 -0.0035540536 -260.38654 22818.55 22820.362 21743.786 -0.00095524196 0.21660707 -0.0035075781 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595662 -2.5163638 -6.8005964) to (4.3595662 2.5163638 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8005964) to (4.3595662 2.5169946 6.8005964) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6293997e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.6909471e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9022932e-09) triclinic box = (-4.3595662 -2.5169946 -6.8023013) to (4.3595662 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797598 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740119 estimated relative force accuracy = 6.8481193e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.026969384 -11.291526 20900.436 20902.263 20071.189 -0.0049100352 0.2042064 0.0017312452 -260.38877 20627.127 20628.93 19808.723 -0.0048458279 0.20153605 0.0017086062 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606588 -2.5169946 -6.8023013) to (4.3606588 2.5169946 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8023013) to (4.3606588 2.5176254 6.8023013) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.6300589e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.691371e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9045249e-09) triclinic box = (-4.3606588 -2.5176254 -6.8040061) to (4.3606588 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796445 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750356 estimated relative force accuracy = 6.8512022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.024286355 -11.291618 18692.608 18694.416 18123.22 -0.0029427722 0.20649923 0.0015832333 -260.39091 18448.169 18449.954 17886.228 -0.0029042904 0.20379889 0.0015625298 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617514 -2.5176254 -6.8040061) to (4.3617514 2.5176254 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.8040061) to (4.3617514 2.5182563 6.8040061) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.630718e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6917949e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9067566e-09) triclinic box = (-4.3617514 -2.5182563 -6.805711) to (4.3617514 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795291 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760606 estimated relative force accuracy = 6.8542888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.021613204 -11.2917 16494.751 16496.563 16182.493 -0.0089785579 0.20729522 0.00048220299 -260.3928 16279.053 16280.842 15970.879 -0.0088611477 0.20458448 0.00047589735 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.362844 -2.5182563 -6.805711) to (4.362844 2.5182563 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.805711) to (4.362844 2.5188871 6.805711) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6313772e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6922188e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.9089883e-09) triclinic box = (-4.362844 -2.5188871 -6.8074158) to (4.362844 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770867 estimated relative force accuracy = 6.8573791e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.01895548 -11.291767 14310.45 14312.239 14252.196 -0.0097044864 0.20071305 0.00036165816 -260.39433 14123.316 14125.082 14065.824 -0.0095775834 0.19808838 0.00035692885 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639367 -2.5188871 -6.8074158) to (4.3639367 2.5188871 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8074158) to (4.3639367 2.5195179 6.8074158) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6320364e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6926427e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.91122e-09) triclinic box = (-4.3639367 -2.5195179 -6.8091206) to (4.3639367 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781142 estimated relative force accuracy = 6.8604731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.016302194 -11.291825 12135.091 12136.907 12331.846 -0.0026411393 0.20860472 -0.0010089162 -260.39567 11976.404 11978.196 12170.585 -0.0026066018 0.20587685 -0.00099572291 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650293 -2.5195179 -6.8091206) to (4.3650293 2.5195179 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8091206) to (4.3650293 2.5201487 6.8091206) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6326955e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6930666e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9134517e-09) triclinic box = (-4.3650293 -2.5201487 -6.8108255) to (4.3650293 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791428 estimated relative force accuracy = 6.8635709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.013662887 -11.291884 9970.4294 9972.2467 10420.765 -0.0088449034 0.20454917 -0.00097114752 -260.39704 9840.0488 9841.8423 10284.495 -0.008729241 0.20187433 -0.00095844809 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661219 -2.5201487 -6.8108255) to (4.3661219 2.5201487 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8108255) to (4.3661219 2.5207796 6.8108255) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6333547e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6934905e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9156835e-09) triclinic box = (-4.3661219 -2.5207796 -6.8125303) to (4.3661219 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790678 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801727 estimated relative force accuracy = 6.8666723e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.011031169 -11.291922 7817.9587 7819.7639 8519.9309 -0.013149201 0.19995829 -0.0010839805 -260.39791 7715.7254 7717.507 8408.5181 -0.012977253 0.19734349 -0.0010698056 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672145 -2.5207796 -6.8125303) to (4.3672145 2.5207796 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8125303) to (4.3672145 2.5214104 6.8125303) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.6340139e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6939144e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9179152e-09) triclinic box = (-4.3672145 -2.5214104 -6.8142351) to (4.3672145 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789525 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812038 estimated relative force accuracy = 6.8697775e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0084150844 -11.291956 5674.4696 5676.2566 6626.5792 -0.0041050911 0.18922564 -0.0024586928 -260.3987 5600.266 5602.0297 6539.9252 -0.00405141 0.18675119 -0.0024265411 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683071 -2.5214104 -6.8142351) to (4.3683071 2.5214104 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.8142351) to (4.3683071 2.5220412 6.8142351) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.634673e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6943383e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9201469e-09) triclinic box = (-4.3683071 -2.5220412 -6.81594) to (4.3683071 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822362 estimated relative force accuracy = 6.8728864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0058058006 -11.291981 3543.6355 3545.4142 4744.5991 -0.0038705816 0.20178048 0.0018176924 -260.39927 3497.2963 3499.0518 4682.5552 -0.003819967 0.19914185 0.0017939229 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3693998 -2.5220412 -6.81594) to (4.3693998 2.5220412 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.81594) to (4.3693998 2.522672 6.81594) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6353322e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6947622e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9223786e-09) triclinic box = (-4.3693998 -2.522672 -6.8176448) to (4.3693998 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787219 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832697 estimated relative force accuracy = 6.875999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0035441074 -11.291996 1423.9845 1425.7474 2872.9503 -0.0014210121 0.19798698 0.0036547636 -260.39961 1405.3634 1407.1033 2835.3815 -0.0014024299 0.19539796 0.0036069712 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704924 -2.522672 -6.8176448) to (4.3704924 2.522672 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8176448) to (4.3704924 2.5233029 6.8176448) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6359914e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.6951861e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9246103e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0020084453 -11.292 -686.29431 -684.5009 1011.0724 -0.0059453849 0.19298663 -0.0050622464 -260.39971 -677.31982 -675.54987 997.85084 -0.0058676387 0.190463 -0.0049960487 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.371585 -2.5233029 -6.8193497) to (4.371585 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8193497) to (4.371585 2.5239337 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.69561e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.926842e-09) triclinic box = (-4.371585 -2.5239337 -6.8210545) to (4.371585 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784913 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853406 estimated relative force accuracy = 6.8822353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0019741243 -11.291988 -2784.0556 -2782.2507 -840.60673 -0.0054869607 0.18569809 0.0026370217 -260.39943 -2747.6492 -2745.8679 -829.61434 -0.0054152092 0.18326976 0.0026025381 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726776 -2.5239337 -6.8210545) to (4.3726776 2.5239337 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8210545) to (4.3726776 2.5245645 6.8210545) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6373097e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6960339e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9290737e-09) triclinic box = (-4.3726776 -2.5245645 -6.8227593) to (4.3726776 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078376 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863779 estimated relative force accuracy = 6.8853591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0045401497 -11.291981 -4872.001 -4870.21 -2684.5495 -0.0080193648 0.1907082 -0.0013463463 -260.39927 -4808.2912 -4806.5236 -2649.4444 -0.0079144977 0.18821436 -0.0013287405 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737703 -2.5245645 -6.8227593) to (4.3737703 2.5245645 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8227593) to (4.3737703 2.5251953 6.8227593) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.6379688e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6964578e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9313054e-09) triclinic box = (-4.3737703 -2.5251953 -6.8244642) to (4.3737703 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30587279 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026473534 estimated relative force accuracy = 7.9724261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.0070966869 -11.291955 -6947.925 -6946.1732 -4516.9925 -0.002243741 0.18511953 0.0024903608 -260.39867 -6857.0688 -6855.3399 -4457.925 -0.0022144002 0.18269877 0.002457795 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748629 -2.5251953 -6.8244642) to (4.3748629 2.5251953 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.8244642) to (4.3748629 2.5258262 6.8244642) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.638628e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6968817e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9335371e-09) triclinic box = (-4.3748629 -2.5258262 -6.826169) to (4.3748629 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781455 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884561 estimated relative force accuracy = 6.8916176e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.009647247 -11.29191 -9009.7016 -9007.9348 -6340.8873 -0.0072431037 0.18292147 -0.00082480071 -260.39764 -8891.8842 -8890.1404 -6257.9692 -0.0071483876 0.18052946 -0.00081401501 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759555 -2.5258262 -6.826169) to (4.3759555 2.5258262 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.826169) to (4.3759555 2.526457 6.826169) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6392872e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6973056e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9357689e-09) triclinic box = (-4.3759555 -2.526457 -6.8278738) to (4.3759555 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780302 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894971 estimated relative force accuracy = 6.8947525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.012178076 -11.291871 -11065.909 -11064.15 -8155.363 -0.0027350697 0.1794004 0.0062544183 -260.39674 -10921.203 -10919.467 -8048.7175 -0.0026993039 0.17705443 0.0061726309 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770481 -2.526457 -6.8278738) to (4.3770481 2.526457 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8278738) to (4.3770481 2.5270878 6.8278738) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6399463e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6977295e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9380006e-09) triclinic box = (-4.3770481 -2.5270878 -6.8295787) to (4.3770481 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905393 estimated relative force accuracy = 6.897891e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.014703587 -11.29182 -13110.475 -13108.707 -9960.6353 -0.0093982211 0.18115834 -0.0027573718 -260.39555 -12939.033 -12937.288 -9830.3828 -0.0092753231 0.17878938 -0.0027213143 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781408 -2.5270878 -6.8295787) to (4.3781408 2.5270878 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8295787) to (4.3781408 2.5277186 6.8295787) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6406055e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6981534e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.9402323e-09) triclinic box = (-4.3781408 -2.5277186 -6.8312835) to (4.3781408 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777997 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915827 estimated relative force accuracy = 6.9010333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.01721624 -11.291759 -15145.059 -15143.274 -11756.768 -0.0083613572 0.17159667 0.0048533889 -260.39415 -14947.011 -14945.249 -11603.028 -0.008252018 0.16935275 0.0047899224 Loop time of 7.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792334 -2.5277186 -6.8312835) to (4.3792334 2.5277186 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8312835) to (4.3792334 2.5283495 6.8312835) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6412647e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6985773e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.942464e-09) triclinic box = (-4.3792334 -2.5283495 -6.8329884) to (4.3792334 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776845 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926274 estimated relative force accuracy = 6.9041792e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.019714486 -11.291683 -17168.889 -17167.103 -13542.01 -0.0044154314 0.17159737 -0.0051742372 -260.3924 -16944.376 -16942.613 -13364.925 -0.0043576919 0.16935343 -0.0051065751 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.380326 -2.5283495 -6.8329884) to (4.380326 2.5283495 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8329884) to (4.380326 2.5289803 6.8329884) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.6419238e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6990012e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9446957e-09) triclinic box = (-4.380326 -2.5289803 -6.8346932) to (4.380326 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775693 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936733 estimated relative force accuracy = 6.9073289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.022203968 -11.291598 -19177.871 -19176.141 -15319.449 0.002062424 0.17861946 0.00075676277 -260.39043 -18927.087 -18925.379 -15119.12 0.0020354542 0.1762837 0.00074686678 Loop time of 5.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814186 -2.5289803 -6.8346932) to (4.3814186 2.5289803 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.8346932) to (4.3814186 2.5296111 6.8346932) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.642583e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6994251e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9469274e-09) triclinic box = (-4.3814186 -2.5296111 -6.836398) to (4.3814186 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774541 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947204 estimated relative force accuracy = 6.9104822e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.024689773 -11.291507 -21180.71 -21178.958 -17087.837 -0.0065362874 0.17217454 0.0045833577 -260.38835 -20903.735 -20902.006 -16864.384 -0.0064508141 0.16992306 0.0045234224 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825112 -2.5296111 -6.836398) to (4.3825112 2.5296111 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.836398) to (4.3825112 2.5302419 6.836398) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6432421e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.6998491e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9491591e-09) triclinic box = (-4.3825112 -2.5302419 -6.8381029) to (4.3825112 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773388 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957687 estimated relative force accuracy = 6.9136393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.027158296 -11.291409 -23173.042 -23171.3 -18846.403 -0.004648617 0.16995371 -0.00089879019 -260.38608 -22870.014 -22868.295 -18599.954 -0.0045878283 0.16773127 -0.00088703695 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836039 -2.5302419 -6.8381029) to (4.3836039 2.5302419 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8381029) to (4.3836039 2.5308728 6.8381029) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6439013e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.700273e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9513908e-09) triclinic box = (-4.3836039 -2.5308728 -6.8398077) to (4.3836039 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772236 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968183 estimated relative force accuracy = 6.9168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.029614848 -11.291296 -25155.244 -25153.491 -20594.959 -0.011396536 0.17317528 0.0027149514 -260.38347 -24826.296 -24824.565 -20325.644 -0.011247507 0.17091071 0.0026794487 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846965 -2.5308728 -6.8398077) to (4.3846965 2.5308728 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8398077) to (4.3846965 2.5315036 6.8398077) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6445605e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7006969e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9536225e-09) triclinic box = (-4.3846965 -2.5315036 -6.8415125) to (4.3846965 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771084 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978691 estimated relative force accuracy = 6.9199645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.032068712 -11.291188 -27127.908 -27126.177 -22336.607 -0.0055827031 0.16718617 -0.001312382 -260.38097 -26773.164 -26771.455 -22044.517 -0.0055096996 0.16499993 -0.0012952203 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857891 -2.5315036 -6.8415125) to (4.3857891 2.5315036 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8415125) to (4.3857891 2.5321344 6.8415125) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6452196e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7011208e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.9558542e-09) triclinic box = (-4.3857891 -2.5321344 -6.8432174) to (4.3857891 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769932 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989211 estimated relative force accuracy = 6.9231326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.034509468 -11.291059 -29089.218 -29087.465 -24068.288 -0.0096299385 0.16312784 -0.0029780888 -260.37801 -28708.826 -28707.096 -23753.553 -0.0095040104 0.16099466 -0.0029391451 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868817 -2.5321344 -6.8432174) to (4.3868817 2.5321344 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8432174) to (4.3868817 2.5327653 6.8432174) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.6458788e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7015447e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.958086e-09) triclinic box = (-4.3868817 -2.5327653 -6.8449222) to (4.3868817 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30572872 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026642238 estimated relative force accuracy = 8.0232308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.036934953 -11.29092 -31039.336 -31037.613 -25789.299 -0.0044956828 0.16254927 -0.0020068282 -260.3748 -30633.443 -30631.742 -25452.059 -0.004436894 0.16042366 -0.0019805854 Loop time of 8.42e-07 on 1 procs for 0 steps with 60 atoms 118.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.42e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879744 -2.5327653 -6.8449222) to (4.3879744 2.5327653 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8449222) to (4.3879744 2.5333961 6.8449222) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.646538e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7019686e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9603177e-09) triclinic box = (-4.3879744 -2.5333961 -6.8466271) to (4.3879744 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767629 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010288 estimated relative force accuracy = 6.9294799e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.039353694 -11.290781 -32983.069 -32981.344 -27503.68 -0.0084105818 0.16467247 -0.003895949 -260.3716 -32551.758 -32550.056 -27144.022 -0.0083005989 0.1625191 -0.0038450027 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.389067 -2.5333961 -6.8466271) to (4.389067 2.5333961 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8466271) to (4.389067 2.5340269 6.8466271) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6471971e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7023925e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9625494e-09) triclinic box = (-4.389067 -2.5340269 -6.8483319) to (4.389067 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766477 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020845 estimated relative force accuracy = 6.9326591e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.041766276 -11.290631 -34914.201 -34912.474 -29208.605 -0.0073394101 0.15743939 -0.0019288593 -260.36815 -34457.638 -34455.933 -28826.652 -0.0072434346 0.1553806 -0.0019036361 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901596 -2.5340269 -6.8483319) to (4.3901596 2.5340269 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8483319) to (4.3901596 2.5346577 6.8483319) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6478563e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7028164e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9647811e-09) triclinic box = (-4.3901596 -2.5346577 -6.8500367) to (4.3901596 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765325 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031414 estimated relative force accuracy = 6.935842e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.044165209 -11.290467 -36835.016 -36833.308 -30904.383 -0.0074790195 0.15736411 -0.0041031635 -260.36437 -36353.334 -36351.649 -30500.255 -0.0073812183 0.15530631 -0.0040495076 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912522 -2.5346577 -6.8500367) to (4.3912522 2.5346577 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8500367) to (4.3912522 2.5352886 6.8500367) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6485154e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7032403e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9670128e-09) triclinic box = (-4.3912522 -2.5352886 -6.8517416) to (4.3912522 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764174 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041996 estimated relative force accuracy = 6.9390286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.04655016 -11.290301 -38747.375 -38745.642 -32591.35 -0.0036842482 0.15146948 -0.0046707229 -260.36053 -38240.686 -38238.975 -32165.162 -0.0036360702 0.14948876 -0.0046096451 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923449 -2.5352886 -6.8517416) to (4.3923449 2.5352886 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8517416) to (4.3923449 2.5359194 6.8517416) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6491746e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7036642e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9692445e-09) triclinic box = (-4.3923449 -2.5359194 -6.8534464) to (4.3923449 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763022 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052589 estimated relative force accuracy = 6.9422188e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 436 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0.048932964 -11.290121 -40648.836 -40647.111 -34268.783 -0.0048687613 0.15509161 -0.0004685654 -260.35637 -40117.282 -40115.579 -33820.659 -0.0048050938 0.15306352 -0.00046243809 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 118.33961688038125715 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704924 -2.5359194 -6.8534464) to (4.3704924 2.5359194 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8534464) to (4.3704924 2.5233029 6.8534464) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6498338e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.7040881e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.9714762e-09) triclinic box = (-4.3704924 -2.5233029 -6.8193497) to (4.3704924 2.5233029 6.8193497) with tilt (2.6366505e-08 -1.69561e-06 -8.926842e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786066 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843045 estimated relative force accuracy = 6.8791153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 436 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 436 0 -11.292 -686.29431 -684.5009 1011.0724 -0.0059453796 0.19298662 -0.0050622449 -260.39971 -677.31982 -675.54987 997.85084 -0.0058676335 0.19046299 -0.0049960473 439 0 -11.292 -682.882 -681.08591 1008.9011 -0.0083150199 0.19910587 0.0073552616 -260.39971 -673.95213 -672.17953 995.70797 -0.0082062866 0.19650222 0.0072590788 Loop time of 0.0680504 on 1 procs for 3 steps with 60 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 = -260.39970656686 -260.399707064755 -260.399707064755 Force two-norm initial, final = 12.128869 12.08637 Force max component initial, final = 8.7553641 8.7365482 Final line search alpha, max atom move = 2.7944746e-09 2.4414063e-08 Iterations, force evaluations = 3 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.021556 | 0.021556 | 0.021556 | 0.0 | 31.68 Bond | 7.596e-06 | 7.596e-06 | 7.596e-06 | 0.0 | 0.01 Kspace | 0.016002 | 0.016002 | 0.016002 | 0.0 | 23.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00048692 | 0.00048692 | 0.00048692 | 0.0 | 0.72 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1422e-05 | 1.1422e-05 | 1.1422e-05 | 0.0 | 0.02 Other | | 0.02999 | | | 44.07 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786067 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843029 estimated relative force accuracy = 6.8791104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 439 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 439 0.0020294679 -11.292 -682.882 -681.08591 1008.9011 -0.0083150201 0.19910587 0.0073552611 -260.39971 -673.95214 -672.17954 995.70797 -0.0082062868 0.19650221 0.0072590783 449 0.0020116401 -11.292 -683.76777 -681.99462 1009.5591 -0.0041977338 0.19938417 0.0014583569 -260.39971 -674.82632 -673.07636 996.3574 -0.0041428412 0.19677687 0.0014392864 Loop time of 0.0145422 on 1 procs for 10 steps with 60 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 = -260.399707064814 -260.399704530247 -260.399705584911 Force two-norm initial, final = 0.23278353 0.23010876 Force max component initial, final = 0.046800642 0.046389524 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.008231 | 0.008231 | 0.008231 | 0.0 | 56.60 Bond | 2.795e-06 | 2.795e-06 | 2.795e-06 | 0.0 | 0.02 Kspace | 0.0060532 | 0.0060532 | 0.0060532 | 0.0 | 41.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019412 | 0.00019412 | 0.00019412 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 6.1e-05 | | | 0.42 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 21 =========================== Changing box ... triclinic box = (-4.3486365 -2.5233009 -6.8193576) to (4.3486365 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3486365 -2.5106844 -6.8193576) to (4.3486365 2.5106844 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3486365 -2.5106844 -6.7852609) to (4.3486365 2.5106844 6.7852609) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3486365 -2.5106844 -6.7852609) to (4.3486365 2.5106844 6.7852609) with tilt (2.611833e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3486365 -2.5106844 -6.7852609) to (4.3486365 2.5106844 6.7852609) with tilt (2.611833e-08 -1.6859027e-06 -8.9327887e-09) triclinic box = (-4.3486365 -2.5106844 -6.7852609) to (4.3486365 2.5106844 6.7852609) with tilt (2.611833e-08 -1.6859027e-06 -8.8881248e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809138 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638413 estimated relative force accuracy = 6.8174908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.054431748 -11.290071 43627.073 43628.93 40134.156 -0.010900361 0.2377517 -0.0035838453 -260.35523 43056.573 43058.406 39609.333 -0.01075782 0.23464268 -0.0035369803 Loop time of 7.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497291 -2.5106844 -6.7852609) to (4.3497291 2.5106844 6.7852609) with tilt (2.611833e-08 -1.6859027e-06 -8.8881248e-09) triclinic box = (-4.3497291 -2.5113152 -6.7852609) to (4.3497291 2.5113152 6.7852609) with tilt (2.611833e-08 -1.6859027e-06 -8.8881248e-09) triclinic box = (-4.3497291 -2.5113152 -6.7869657) to (4.3497291 2.5113152 6.7869657) with tilt (2.611833e-08 -1.6859027e-06 -8.8881248e-09) triclinic box = (-4.3497291 -2.5113152 -6.7869657) to (4.3497291 2.5113152 6.7869657) with tilt (2.6124892e-08 -1.6859027e-06 -8.8881248e-09) triclinic box = (-4.3497291 -2.5113152 -6.7869657) to (4.3497291 2.5113152 6.7869657) with tilt (2.6124892e-08 -1.6863263e-06 -8.8881248e-09) triclinic box = (-4.3497291 -2.5113152 -6.7869657) to (4.3497291 2.5113152 6.7869657) with tilt (2.6124892e-08 -1.6863263e-06 -8.890358e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807984 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648526 estimated relative force accuracy = 6.8205364e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.051633755 -11.290266 41301.312 41303.157 38081.308 -0.0085726883 0.2247423 0.0018235927 -260.35972 40761.226 40763.046 37583.329 -0.0084605855 0.22180341 0.0017997461 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508217 -2.5113152 -6.7869657) to (4.3508217 2.5113152 6.7869657) with tilt (2.6124892e-08 -1.6863263e-06 -8.890358e-09) triclinic box = (-4.3508217 -2.511946 -6.7869657) to (4.3508217 2.511946 6.7869657) with tilt (2.6124892e-08 -1.6863263e-06 -8.890358e-09) triclinic box = (-4.3508217 -2.511946 -6.7886705) to (4.3508217 2.511946 6.7886705) with tilt (2.6124892e-08 -1.6863263e-06 -8.890358e-09) triclinic box = (-4.3508217 -2.511946 -6.7886705) to (4.3508217 2.511946 6.7886705) with tilt (2.6131455e-08 -1.6863263e-06 -8.890358e-09) triclinic box = (-4.3508217 -2.511946 -6.7886705) to (4.3508217 2.511946 6.7886705) with tilt (2.6131455e-08 -1.6867499e-06 -8.890358e-09) triclinic box = (-4.3508217 -2.511946 -6.7886705) to (4.3508217 2.511946 6.7886705) with tilt (2.6131455e-08 -1.6867499e-06 -8.8925912e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080683 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658652 estimated relative force accuracy = 6.8235857e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.048851857 -11.290443 38988.455 38990.319 36039.328 -0.0086837816 0.22243906 0.0039720503 -260.36379 38478.613 38480.453 35568.052 -0.0085702261 0.21953029 0.0039201089 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519143 -2.511946 -6.7886705) to (4.3519143 2.511946 6.7886705) with tilt (2.6131455e-08 -1.6867499e-06 -8.8925912e-09) triclinic box = (-4.3519143 -2.5125768 -6.7886705) to (4.3519143 2.5125768 6.7886705) with tilt (2.6131455e-08 -1.6867499e-06 -8.8925912e-09) triclinic box = (-4.3519143 -2.5125768 -6.7903754) to (4.3519143 2.5125768 6.7903754) with tilt (2.6131455e-08 -1.6867499e-06 -8.8925912e-09) triclinic box = (-4.3519143 -2.5125768 -6.7903754) to (4.3519143 2.5125768 6.7903754) with tilt (2.6138017e-08 -1.6867499e-06 -8.8925912e-09) triclinic box = (-4.3519143 -2.5125768 -6.7903754) to (4.3519143 2.5125768 6.7903754) with tilt (2.6138017e-08 -1.6871735e-06 -8.8925912e-09) triclinic box = (-4.3519143 -2.5125768 -6.7903754) to (4.3519143 2.5125768 6.7903754) with tilt (2.6138017e-08 -1.6871735e-06 -8.8948244e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805676 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002266879 estimated relative force accuracy = 6.8266387e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.046073561 -11.290615 36686.7 36688.56 34006.277 -0.0050940256 0.22587823 0.0020473733 -260.36776 36206.958 36208.794 33561.586 -0.0050274124 0.22292448 0.0020206003 Loop time of 7.72e-07 on 1 procs for 0 steps with 60 atoms 129.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.72e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.353007 -2.5125768 -6.7903754) to (4.353007 2.5125768 6.7903754) with tilt (2.6138017e-08 -1.6871735e-06 -8.8948244e-09) triclinic box = (-4.353007 -2.5132077 -6.7903754) to (4.353007 2.5132077 6.7903754) with tilt (2.6138017e-08 -1.6871735e-06 -8.8948244e-09) triclinic box = (-4.353007 -2.5132077 -6.7920802) to (4.353007 2.5132077 6.7920802) with tilt (2.6138017e-08 -1.6871735e-06 -8.8948244e-09) triclinic box = (-4.353007 -2.5132077 -6.7920802) to (4.353007 2.5132077 6.7920802) with tilt (2.6144579e-08 -1.6871735e-06 -8.8948244e-09) triclinic box = (-4.353007 -2.5132077 -6.7920802) to (4.353007 2.5132077 6.7920802) with tilt (2.6144579e-08 -1.6875971e-06 -8.8948244e-09) triclinic box = (-4.353007 -2.5132077 -6.7920802) to (4.353007 2.5132077 6.7920802) with tilt (2.6144579e-08 -1.6875971e-06 -8.8970576e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804522 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002267894 estimated relative force accuracy = 6.8296955e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.043306422 -11.29078 34396.535 34398.377 31984.644 -0.0021534571 0.22441809 -4.5730206e-05 -260.37158 33946.741 33948.558 31566.389 -0.0021252969 0.22148343 -4.5132204e-05 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3540996 -2.5132077 -6.7920802) to (4.3540996 2.5132077 6.7920802) with tilt (2.6144579e-08 -1.6875971e-06 -8.8970576e-09) triclinic box = (-4.3540996 -2.5138385 -6.7920802) to (4.3540996 2.5138385 6.7920802) with tilt (2.6144579e-08 -1.6875971e-06 -8.8970576e-09) triclinic box = (-4.3540996 -2.5138385 -6.7937851) to (4.3540996 2.5138385 6.7937851) with tilt (2.6144579e-08 -1.6875971e-06 -8.8970576e-09) triclinic box = (-4.3540996 -2.5138385 -6.7937851) to (4.3540996 2.5138385 6.7937851) with tilt (2.6151142e-08 -1.6875971e-06 -8.8970576e-09) triclinic box = (-4.3540996 -2.5138385 -6.7937851) to (4.3540996 2.5138385 6.7937851) with tilt (2.6151142e-08 -1.6880207e-06 -8.8970576e-09) triclinic box = (-4.3540996 -2.5138385 -6.7937851) to (4.3540996 2.5138385 6.7937851) with tilt (2.6151142e-08 -1.6880207e-06 -8.8992908e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803368 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689103 estimated relative force accuracy = 6.832756e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.040556501 -11.29093 32118.215 32120.032 29973.675 -0.0015707669 0.22493419 0.0065116545 -260.37504 31698.214 31700.007 29581.717 -0.0015502264 0.22199279 0.0064265033 Loop time of 8.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551922 -2.5138385 -6.7937851) to (4.3551922 2.5138385 6.7937851) with tilt (2.6151142e-08 -1.6880207e-06 -8.8992908e-09) triclinic box = (-4.3551922 -2.5144693 -6.7937851) to (4.3551922 2.5144693 6.7937851) with tilt (2.6151142e-08 -1.6880207e-06 -8.8992908e-09) triclinic box = (-4.3551922 -2.5144693 -6.7954899) to (4.3551922 2.5144693 6.7954899) with tilt (2.6151142e-08 -1.6880207e-06 -8.8992908e-09) triclinic box = (-4.3551922 -2.5144693 -6.7954899) to (4.3551922 2.5144693 6.7954899) with tilt (2.6157704e-08 -1.6880207e-06 -8.8992908e-09) triclinic box = (-4.3551922 -2.5144693 -6.7954899) to (4.3551922 2.5144693 6.7954899) with tilt (2.6157704e-08 -1.6884443e-06 -8.8992908e-09) triclinic box = (-4.3551922 -2.5144693 -6.7954899) to (4.3551922 2.5144693 6.7954899) with tilt (2.6157704e-08 -1.6884443e-06 -8.901524e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802214 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699278 estimated relative force accuracy = 6.8358203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.037815764 -11.291071 29851.507 29853.328 27971.671 -0.0035151941 0.22282741 0.0025452207 -260.37827 29461.147 29462.944 27605.893 -0.0034692269 0.21991355 0.0025119375 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562848 -2.5144693 -6.7954899) to (4.3562848 2.5144693 6.7954899) with tilt (2.6157704e-08 -1.6884443e-06 -8.901524e-09) triclinic box = (-4.3562848 -2.5151001 -6.7954899) to (4.3562848 2.5151001 6.7954899) with tilt (2.6157704e-08 -1.6884443e-06 -8.901524e-09) triclinic box = (-4.3562848 -2.5151001 -6.7971947) to (4.3562848 2.5151001 6.7971947) with tilt (2.6157704e-08 -1.6884443e-06 -8.901524e-09) triclinic box = (-4.3562848 -2.5151001 -6.7971947) to (4.3562848 2.5151001 6.7971947) with tilt (2.6164267e-08 -1.6884443e-06 -8.901524e-09) triclinic box = (-4.3562848 -2.5151001 -6.7971947) to (4.3562848 2.5151001 6.7971947) with tilt (2.6164267e-08 -1.6888679e-06 -8.901524e-09) triclinic box = (-4.3562848 -2.5151001 -6.7971947) to (4.3562848 2.5151001 6.7971947) with tilt (2.6164267e-08 -1.6888679e-06 -8.9037572e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080106 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709466 estimated relative force accuracy = 6.8388882e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.035083508 -11.291202 27596.783 27598.596 25981.247 -0.0086376919 0.20964015 -0.00013825033 -260.3813 27235.907 27237.696 25641.497 -0.0085247391 0.20689874 -0.00013644247 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573775 -2.5151001 -6.7971947) to (4.3573775 2.5151001 6.7971947) with tilt (2.6164267e-08 -1.6888679e-06 -8.9037572e-09) triclinic box = (-4.3573775 -2.515731 -6.7971947) to (4.3573775 2.515731 6.7971947) with tilt (2.6164267e-08 -1.6888679e-06 -8.9037572e-09) triclinic box = (-4.3573775 -2.515731 -6.7988996) to (4.3573775 2.515731 6.7988996) with tilt (2.6164267e-08 -1.6888679e-06 -8.9037572e-09) triclinic box = (-4.3573775 -2.515731 -6.7988996) to (4.3573775 2.515731 6.7988996) with tilt (2.6170829e-08 -1.6888679e-06 -8.9037572e-09) triclinic box = (-4.3573775 -2.515731 -6.7988996) to (4.3573775 2.515731 6.7988996) with tilt (2.6170829e-08 -1.6892915e-06 -8.9037572e-09) triclinic box = (-4.3573775 -2.515731 -6.7988996) to (4.3573775 2.515731 6.7988996) with tilt (2.6170829e-08 -1.6892915e-06 -8.9059904e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799907 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719666 estimated relative force accuracy = 6.8419599e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.03236189 -11.291319 25355.612 25357.438 24000.916 0.0029407505 0.21135842 0.0039129168 -260.384 25024.043 25025.846 23687.063 0.0029022951 0.20859454 0.0038617486 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584701 -2.515731 -6.7988996) to (4.3584701 2.515731 6.7988996) with tilt (2.6170829e-08 -1.6892915e-06 -8.9059904e-09) triclinic box = (-4.3584701 -2.5163618 -6.7988996) to (4.3584701 2.5163618 6.7988996) with tilt (2.6170829e-08 -1.6892915e-06 -8.9059904e-09) triclinic box = (-4.3584701 -2.5163618 -6.8006044) to (4.3584701 2.5163618 6.8006044) with tilt (2.6170829e-08 -1.6892915e-06 -8.9059904e-09) triclinic box = (-4.3584701 -2.5163618 -6.8006044) to (4.3584701 2.5163618 6.8006044) with tilt (2.6177391e-08 -1.6892915e-06 -8.9059904e-09) triclinic box = (-4.3584701 -2.5163618 -6.8006044) to (4.3584701 2.5163618 6.8006044) with tilt (2.6177391e-08 -1.6897151e-06 -8.9059904e-09) triclinic box = (-4.3584701 -2.5163618 -6.8006044) to (4.3584701 2.5163618 6.8006044) with tilt (2.6177391e-08 -1.6897151e-06 -8.9082236e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798753 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729878 estimated relative force accuracy = 6.8450354e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.029657693 -11.291429 23123.498 23125.325 22030.397 -0.0074162553 0.21286046 0.0068094682 -260.38654 22821.118 22822.921 21742.311 -0.0073192749 0.21007694 0.0067204226 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595627 -2.5163618 -6.8006044) to (4.3595627 2.5163618 6.8006044) with tilt (2.6177391e-08 -1.6897151e-06 -8.9082236e-09) triclinic box = (-4.3595627 -2.5169926 -6.8006044) to (4.3595627 2.5169926 6.8006044) with tilt (2.6177391e-08 -1.6897151e-06 -8.9082236e-09) triclinic box = (-4.3595627 -2.5169926 -6.8023093) to (4.3595627 2.5169926 6.8023093) with tilt (2.6177391e-08 -1.6897151e-06 -8.9082236e-09) triclinic box = (-4.3595627 -2.5169926 -6.8023093) to (4.3595627 2.5169926 6.8023093) with tilt (2.6183954e-08 -1.6897151e-06 -8.9082236e-09) triclinic box = (-4.3595627 -2.5169926 -6.8023093) to (4.3595627 2.5169926 6.8023093) with tilt (2.6183954e-08 -1.6901386e-06 -8.9082236e-09) triclinic box = (-4.3595627 -2.5169926 -6.8023093) to (4.3595627 2.5169926 6.8023093) with tilt (2.6183954e-08 -1.6901386e-06 -8.9104568e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797599 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740103 estimated relative force accuracy = 6.8481145e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.026962765 -11.291525 20903.031 20904.845 20069.701 -0.0081574297 0.21424288 -0.0059748224 -260.38876 20629.687 20631.478 19807.254 -0.0080507572 0.21144128 -0.0058966913 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606553 -2.5169926 -6.8023093) to (4.3606553 2.5169926 6.8023093) with tilt (2.6183954e-08 -1.6901386e-06 -8.9104568e-09) triclinic box = (-4.3606553 -2.5176234 -6.8023093) to (4.3606553 2.5176234 6.8023093) with tilt (2.6183954e-08 -1.6901386e-06 -8.9104568e-09) triclinic box = (-4.3606553 -2.5176234 -6.8040141) to (4.3606553 2.5176234 6.8040141) with tilt (2.6183954e-08 -1.6901386e-06 -8.9104568e-09) triclinic box = (-4.3606553 -2.5176234 -6.8040141) to (4.3606553 2.5176234 6.8040141) with tilt (2.6190516e-08 -1.6901386e-06 -8.9104568e-09) triclinic box = (-4.3606553 -2.5176234 -6.8040141) to (4.3606553 2.5176234 6.8040141) with tilt (2.6190516e-08 -1.6905622e-06 -8.9104568e-09) triclinic box = (-4.3606553 -2.5176234 -6.8040141) to (4.3606553 2.5176234 6.8040141) with tilt (2.6190516e-08 -1.6905622e-06 -8.91269e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796446 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002275034 estimated relative force accuracy = 6.8511974e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.024279287 -11.291618 18695.203 18697.04 18121.724 -0.0030525669 0.20797703 0.0046330461 -260.3909 18450.731 18452.544 17884.751 -0.0030126493 0.20525737 0.004572461 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617479 -2.5176234 -6.8040141) to (4.3617479 2.5176234 6.8040141) with tilt (2.6190516e-08 -1.6905622e-06 -8.91269e-09) triclinic box = (-4.3617479 -2.5182543 -6.8040141) to (4.3617479 2.5182543 6.8040141) with tilt (2.6190516e-08 -1.6905622e-06 -8.91269e-09) triclinic box = (-4.3617479 -2.5182543 -6.8057189) to (4.3617479 2.5182543 6.8057189) with tilt (2.6190516e-08 -1.6905622e-06 -8.91269e-09) triclinic box = (-4.3617479 -2.5182543 -6.8057189) to (4.3617479 2.5182543 6.8057189) with tilt (2.6197079e-08 -1.6905622e-06 -8.91269e-09) triclinic box = (-4.3617479 -2.5182543 -6.8057189) to (4.3617479 2.5182543 6.8057189) with tilt (2.6197079e-08 -1.6909858e-06 -8.91269e-09) triclinic box = (-4.3617479 -2.5182543 -6.8057189) to (4.3617479 2.5182543 6.8057189) with tilt (2.6197079e-08 -1.6909858e-06 -8.9149231e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795292 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002276059 estimated relative force accuracy = 6.8542839e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.021606633 -11.2917 16497.327 16499.129 16180.98 -0.015746652 0.20727852 0.0032020704 -260.3928 16281.596 16283.374 15969.386 -0.015540737 0.204568 0.0031601977 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628406 -2.5182543 -6.8057189) to (4.3628406 2.5182543 6.8057189) with tilt (2.6197079e-08 -1.6909858e-06 -8.9149231e-09) triclinic box = (-4.3628406 -2.5188851 -6.8057189) to (4.3628406 2.5188851 6.8057189) with tilt (2.6197079e-08 -1.6909858e-06 -8.9149231e-09) triclinic box = (-4.3628406 -2.5188851 -6.8074238) to (4.3628406 2.5188851 6.8074238) with tilt (2.6197079e-08 -1.6909858e-06 -8.9149231e-09) triclinic box = (-4.3628406 -2.5188851 -6.8074238) to (4.3628406 2.5188851 6.8074238) with tilt (2.6203641e-08 -1.6909858e-06 -8.9149231e-09) triclinic box = (-4.3628406 -2.5188851 -6.8074238) to (4.3628406 2.5188851 6.8074238) with tilt (2.6203641e-08 -1.6914094e-06 -8.9149231e-09) triclinic box = (-4.3628406 -2.5188851 -6.8074238) to (4.3628406 2.5188851 6.8074238) with tilt (2.6203641e-08 -1.6914094e-06 -8.9171563e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794139 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770851 estimated relative force accuracy = 6.8573742e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.01894822 -11.291767 14313.017 14314.853 14250.686 -0.0076226863 0.2130939 0.0055628357 -260.39433 14125.85 14127.662 14064.333 -0.0075230065 0.21030732 0.005490092 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639332 -2.5188851 -6.8074238) to (4.3639332 2.5188851 6.8074238) with tilt (2.6203641e-08 -1.6914094e-06 -8.9171563e-09) triclinic box = (-4.3639332 -2.5195159 -6.8074238) to (4.3639332 2.5195159 6.8074238) with tilt (2.6203641e-08 -1.6914094e-06 -8.9171563e-09) triclinic box = (-4.3639332 -2.5195159 -6.8091286) to (4.3639332 2.5195159 6.8091286) with tilt (2.6203641e-08 -1.6914094e-06 -8.9171563e-09) triclinic box = (-4.3639332 -2.5195159 -6.8091286) to (4.3639332 2.5195159 6.8091286) with tilt (2.6210203e-08 -1.6914094e-06 -8.9171563e-09) triclinic box = (-4.3639332 -2.5195159 -6.8091286) to (4.3639332 2.5195159 6.8091286) with tilt (2.6210203e-08 -1.691833e-06 -8.9171563e-09) triclinic box = (-4.3639332 -2.5195159 -6.8091286) to (4.3639332 2.5195159 6.8091286) with tilt (2.6210203e-08 -1.691833e-06 -8.9193895e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792986 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781125 estimated relative force accuracy = 6.8604683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.016295594 -11.291825 12137.641 12139.454 12330.325 -0.0005823708 0.20296055 0.00021078641 -260.39567 11978.92 11980.709 12169.085 -0.00057475529 0.20030649 0.00020803001 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650258 -2.5195159 -6.8091286) to (4.3650258 2.5195159 6.8091286) with tilt (2.6210203e-08 -1.691833e-06 -8.9193895e-09) triclinic box = (-4.3650258 -2.5201467 -6.8091286) to (4.3650258 2.5201467 6.8091286) with tilt (2.6210203e-08 -1.691833e-06 -8.9193895e-09) triclinic box = (-4.3650258 -2.5201467 -6.8108335) to (4.3650258 2.5201467 6.8108335) with tilt (2.6210203e-08 -1.691833e-06 -8.9193895e-09) triclinic box = (-4.3650258 -2.5201467 -6.8108335) to (4.3650258 2.5201467 6.8108335) with tilt (2.6216766e-08 -1.691833e-06 -8.9193895e-09) triclinic box = (-4.3650258 -2.5201467 -6.8108335) to (4.3650258 2.5201467 6.8108335) with tilt (2.6216766e-08 -1.6922566e-06 -8.9193895e-09) triclinic box = (-4.3650258 -2.5201467 -6.8108335) to (4.3650258 2.5201467 6.8108335) with tilt (2.6216766e-08 -1.6922566e-06 -8.9216227e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791832 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791412 estimated relative force accuracy = 6.863566e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.013656211 -11.291884 9972.9853 9974.7933 10419.254 -0.0058667862 0.20009566 -0.00015314914 -260.39704 9842.5712 9844.3556 10283.004 -0.0057900678 0.19747906 -0.00015114645 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661184 -2.5201467 -6.8108335) to (4.3661184 2.5201467 6.8108335) with tilt (2.6216766e-08 -1.6922566e-06 -8.9216227e-09) triclinic box = (-4.3661184 -2.5207776 -6.8108335) to (4.3661184 2.5207776 6.8108335) with tilt (2.6216766e-08 -1.6922566e-06 -8.9216227e-09) triclinic box = (-4.3661184 -2.5207776 -6.8125383) to (4.3661184 2.5207776 6.8125383) with tilt (2.6216766e-08 -1.6922566e-06 -8.9216227e-09) triclinic box = (-4.3661184 -2.5207776 -6.8125383) to (4.3661184 2.5207776 6.8125383) with tilt (2.6223328e-08 -1.6922566e-06 -8.9216227e-09) triclinic box = (-4.3661184 -2.5207776 -6.8125383) to (4.3661184 2.5207776 6.8125383) with tilt (2.6223328e-08 -1.6926802e-06 -8.9216227e-09) triclinic box = (-4.3661184 -2.5207776 -6.8125383) to (4.3661184 2.5207776 6.8125383) with tilt (2.6223328e-08 -1.6926802e-06 -8.9238559e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790679 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801711 estimated relative force accuracy = 6.8666675e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.01102447 -11.291922 7820.5022 7822.3089 8518.4119 -0.00015293116 0.20036776 0.003992237 -260.39792 7718.2355 7720.0187 8407.0189 -0.00015093132 0.1977476 0.0039400315 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672111 -2.5207776 -6.8125383) to (4.3672111 2.5207776 6.8125383) with tilt (2.6223328e-08 -1.6926802e-06 -8.9238559e-09) triclinic box = (-4.3672111 -2.5214084 -6.8125383) to (4.3672111 2.5214084 6.8125383) with tilt (2.6223328e-08 -1.6926802e-06 -8.9238559e-09) triclinic box = (-4.3672111 -2.5214084 -6.8142431) to (4.3672111 2.5214084 6.8142431) with tilt (2.6223328e-08 -1.6926802e-06 -8.9238559e-09) triclinic box = (-4.3672111 -2.5214084 -6.8142431) to (4.3672111 2.5214084 6.8142431) with tilt (2.6229891e-08 -1.6926802e-06 -8.9238559e-09) triclinic box = (-4.3672111 -2.5214084 -6.8142431) to (4.3672111 2.5214084 6.8142431) with tilt (2.6229891e-08 -1.6931038e-06 -8.9238559e-09) triclinic box = (-4.3672111 -2.5214084 -6.8142431) to (4.3672111 2.5214084 6.8142431) with tilt (2.6229891e-08 -1.6931038e-06 -8.9260891e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789526 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812022 estimated relative force accuracy = 6.8697726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0084084942 -11.291956 5677.0139 5678.8286 6625.0712 -0.0037001033 0.19914224 -0.0039310949 -260.3987 5602.7771 5604.568 6538.4369 -0.003651718 0.19653811 -0.003879689 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683037 -2.5214084 -6.8142431) to (4.3683037 2.5214084 6.8142431) with tilt (2.6229891e-08 -1.6931038e-06 -8.9260891e-09) triclinic box = (-4.3683037 -2.5220392 -6.8142431) to (4.3683037 2.5220392 6.8142431) with tilt (2.6229891e-08 -1.6931038e-06 -8.9260891e-09) triclinic box = (-4.3683037 -2.5220392 -6.815948) to (4.3683037 2.5220392 6.815948) with tilt (2.6229891e-08 -1.6931038e-06 -8.9260891e-09) triclinic box = (-4.3683037 -2.5220392 -6.815948) to (4.3683037 2.5220392 6.815948) with tilt (2.6236453e-08 -1.6931038e-06 -8.9260891e-09) triclinic box = (-4.3683037 -2.5220392 -6.815948) to (4.3683037 2.5220392 6.815948) with tilt (2.6236453e-08 -1.6935274e-06 -8.9260891e-09) triclinic box = (-4.3683037 -2.5220392 -6.815948) to (4.3683037 2.5220392 6.815948) with tilt (2.6236453e-08 -1.6935274e-06 -8.9283223e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788373 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822345 estimated relative force accuracy = 6.8728815e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.005799472 -11.291981 3546.1644 3547.9207 4743.0833 -0.0069440828 0.18312265 0.0085664169 -260.39927 3499.7922 3501.5255 4681.0592 -0.0068532769 0.180728 0.0084543961 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3693963 -2.5220392 -6.815948) to (4.3693963 2.5220392 6.815948) with tilt (2.6236453e-08 -1.6935274e-06 -8.9283223e-09) triclinic box = (-4.3693963 -2.52267 -6.815948) to (4.3693963 2.52267 6.815948) with tilt (2.6236453e-08 -1.6935274e-06 -8.9283223e-09) triclinic box = (-4.3693963 -2.52267 -6.8176528) to (4.3693963 2.52267 6.8176528) with tilt (2.6236453e-08 -1.6935274e-06 -8.9283223e-09) triclinic box = (-4.3693963 -2.52267 -6.8176528) to (4.3693963 2.52267 6.8176528) with tilt (2.6243015e-08 -1.6935274e-06 -8.9283223e-09) triclinic box = (-4.3693963 -2.52267 -6.8176528) to (4.3693963 2.52267 6.8176528) with tilt (2.6243015e-08 -1.693951e-06 -8.9283223e-09) triclinic box = (-4.3693963 -2.52267 -6.8176528) to (4.3693963 2.52267 6.8176528) with tilt (2.6243015e-08 -1.693951e-06 -8.9305555e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078722 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832681 estimated relative force accuracy = 6.8759941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0035483877 -11.291996 1426.5039 1428.2952 2871.4323 -0.0089388001 0.20157492 0.0032668355 -260.39961 1407.8499 1409.6178 2833.8833 -0.0088219098 0.19893898 0.0032241159 Loop time of 9.42e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704889 -2.52267 -6.8176528) to (4.3704889 2.52267 6.8176528) with tilt (2.6243015e-08 -1.693951e-06 -8.9305555e-09) triclinic box = (-4.3704889 -2.5233009 -6.8176528) to (4.3704889 2.5233009 6.8176528) with tilt (2.6243015e-08 -1.693951e-06 -8.9305555e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6243015e-08 -1.693951e-06 -8.9305555e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.693951e-06 -8.9305555e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9305555e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786067 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843029 estimated relative force accuracy = 6.8791104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0020116401 -11.292 -683.76777 -681.99462 1009.5591 -0.0041977372 0.19938416 0.0014583548 -260.39971 -674.82632 -673.07636 996.3574 -0.0041428445 0.19677687 0.0014392843 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3715815 -2.5233009 -6.8193576) to (4.3715815 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3715815 -2.5239317 -6.8193576) to (4.3715815 2.5239317 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3715815 -2.5239317 -6.8210625) to (4.3715815 2.5239317 6.8210625) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3715815 -2.5239317 -6.8210625) to (4.3715815 2.5239317 6.8210625) with tilt (2.625614e-08 -1.6943746e-06 -8.9327887e-09) triclinic box = (-4.3715815 -2.5239317 -6.8210625) to (4.3715815 2.5239317 6.8210625) with tilt (2.625614e-08 -1.6947982e-06 -8.9327887e-09) triclinic box = (-4.3715815 -2.5239317 -6.8210625) to (4.3715815 2.5239317 6.8210625) with tilt (2.625614e-08 -1.6947982e-06 -8.9350219e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784914 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002285339 estimated relative force accuracy = 6.8822304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0019804391 -11.291988 -2781.5384 -2779.7706 -842.13277 -0.0070785885 0.18595599 0.0023307259 -260.39943 -2745.165 -2743.4203 -831.12042 -0.0069860237 0.18352429 0.0023002476 Loop time of 5.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726742 -2.5239317 -6.8210625) to (4.3726742 2.5239317 6.8210625) with tilt (2.625614e-08 -1.6947982e-06 -8.9350219e-09) triclinic box = (-4.3726742 -2.5245625 -6.8210625) to (4.3726742 2.5245625 6.8210625) with tilt (2.625614e-08 -1.6947982e-06 -8.9350219e-09) triclinic box = (-4.3726742 -2.5245625 -6.8227673) to (4.3726742 2.5245625 6.8227673) with tilt (2.625614e-08 -1.6947982e-06 -8.9350219e-09) triclinic box = (-4.3726742 -2.5245625 -6.8227673) to (4.3726742 2.5245625 6.8227673) with tilt (2.6262703e-08 -1.6947982e-06 -8.9350219e-09) triclinic box = (-4.3726742 -2.5245625 -6.8227673) to (4.3726742 2.5245625 6.8227673) with tilt (2.6262703e-08 -1.6952218e-06 -8.9350219e-09) triclinic box = (-4.3726742 -2.5245625 -6.8227673) to (4.3726742 2.5245625 6.8227673) with tilt (2.6262703e-08 -1.6952218e-06 -8.9372551e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783762 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863762 estimated relative force accuracy = 6.8853542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.004546384 -11.291981 -4869.4964 -4867.7263 -2686.0871 -0.0076395924 0.18253398 -0.00051430471 -260.39928 -4805.8193 -4804.0724 -2650.9618 -0.0075396915 0.18014703 -0.00050757928 Loop time of 7.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737668 -2.5245625 -6.8227673) to (4.3737668 2.5245625 6.8227673) with tilt (2.6262703e-08 -1.6952218e-06 -8.9372551e-09) triclinic box = (-4.3737668 -2.5251933 -6.8227673) to (4.3737668 2.5251933 6.8227673) with tilt (2.6262703e-08 -1.6952218e-06 -8.9372551e-09) triclinic box = (-4.3737668 -2.5251933 -6.8244722) to (4.3737668 2.5251933 6.8244722) with tilt (2.6262703e-08 -1.6952218e-06 -8.9372551e-09) triclinic box = (-4.3737668 -2.5251933 -6.8244722) to (4.3737668 2.5251933 6.8244722) with tilt (2.6269265e-08 -1.6952218e-06 -8.9372551e-09) triclinic box = (-4.3737668 -2.5251933 -6.8244722) to (4.3737668 2.5251933 6.8244722) with tilt (2.6269265e-08 -1.6956454e-06 -8.9372551e-09) triclinic box = (-4.3737668 -2.5251933 -6.8244722) to (4.3737668 2.5251933 6.8244722) with tilt (2.6269265e-08 -1.6956454e-06 -8.9394883e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782609 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874148 estimated relative force accuracy = 6.8884816e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0071038063 -11.291956 -6946.2707 -6944.4772 -4518.9558 -0.0055391763 0.18261558 -0.0066709604 -260.39868 -6855.4362 -6853.6661 -4459.8626 -0.0054667419 0.18022757 -0.006583726 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748594 -2.5251933 -6.8244722) to (4.3748594 2.5251933 6.8244722) with tilt (2.6269265e-08 -1.6956454e-06 -8.9394883e-09) triclinic box = (-4.3748594 -2.5258242 -6.8244722) to (4.3748594 2.5258242 6.8244722) with tilt (2.6269265e-08 -1.6956454e-06 -8.9394883e-09) triclinic box = (-4.3748594 -2.5258242 -6.826177) to (4.3748594 2.5258242 6.826177) with tilt (2.6269265e-08 -1.6956454e-06 -8.9394883e-09) triclinic box = (-4.3748594 -2.5258242 -6.826177) to (4.3748594 2.5258242 6.826177) with tilt (2.6275827e-08 -1.6956454e-06 -8.9394883e-09) triclinic box = (-4.3748594 -2.5258242 -6.826177) to (4.3748594 2.5258242 6.826177) with tilt (2.6275827e-08 -1.696069e-06 -8.9394883e-09) triclinic box = (-4.3748594 -2.5258242 -6.826177) to (4.3748594 2.5258242 6.826177) with tilt (2.6275827e-08 -1.696069e-06 -8.9417215e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781456 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884545 estimated relative force accuracy = 6.8916127e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.0096539994 -11.29191 -9007.1999 -9005.4424 -6342.4034 -0.0079724309 0.18732028 0.0025146649 -260.39764 -8889.4152 -8887.6807 -6259.4655 -0.0078681775 0.18487074 0.0024817813 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.375952 -2.5258242 -6.826177) to (4.375952 2.5258242 6.826177) with tilt (2.6275827e-08 -1.696069e-06 -8.9417215e-09) triclinic box = (-4.375952 -2.526455 -6.826177) to (4.375952 2.526455 6.826177) with tilt (2.6275827e-08 -1.696069e-06 -8.9417215e-09) triclinic box = (-4.375952 -2.526455 -6.8278818) to (4.375952 2.526455 6.8278818) with tilt (2.6275827e-08 -1.696069e-06 -8.9417215e-09) triclinic box = (-4.375952 -2.526455 -6.8278818) to (4.375952 2.526455 6.8278818) with tilt (2.628239e-08 -1.696069e-06 -8.9417215e-09) triclinic box = (-4.375952 -2.526455 -6.8278818) to (4.375952 2.526455 6.8278818) with tilt (2.628239e-08 -1.6964926e-06 -8.9417215e-09) triclinic box = (-4.375952 -2.526455 -6.8278818) to (4.375952 2.526455 6.8278818) with tilt (2.628239e-08 -1.6964926e-06 -8.9439547e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780304 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894955 estimated relative force accuracy = 6.8947476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.01218477 -11.291871 -11063.435 -11061.649 -8156.9041 -0.002612201 0.1922174 -0.0037477096 -260.39674 -10918.761 -10916.999 -8050.2385 -0.0025780419 0.18970382 -0.0036987018 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770447 -2.526455 -6.8278818) to (4.3770447 2.526455 6.8278818) with tilt (2.628239e-08 -1.6964926e-06 -8.9439547e-09) triclinic box = (-4.3770447 -2.5270858 -6.8278818) to (4.3770447 2.5270858 6.8278818) with tilt (2.628239e-08 -1.6964926e-06 -8.9439547e-09) triclinic box = (-4.3770447 -2.5270858 -6.8295867) to (4.3770447 2.5270858 6.8295867) with tilt (2.628239e-08 -1.6964926e-06 -8.9439547e-09) triclinic box = (-4.3770447 -2.5270858 -6.8295867) to (4.3770447 2.5270858 6.8295867) with tilt (2.6288952e-08 -1.6964926e-06 -8.9439547e-09) triclinic box = (-4.3770447 -2.5270858 -6.8295867) to (4.3770447 2.5270858 6.8295867) with tilt (2.6288952e-08 -1.6969161e-06 -8.9439547e-09) triclinic box = (-4.3770447 -2.5270858 -6.8295867) to (4.3770447 2.5270858 6.8295867) with tilt (2.6288952e-08 -1.6969161e-06 -8.9461879e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779151 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905377 estimated relative force accuracy = 6.8978861e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.014710345 -11.29182 -13108.009 -13106.232 -9962.1646 -0.0048615012 0.18540676 0.0019833914 -260.39555 -12936.599 -12934.845 -9831.892 -0.0047979287 0.18298224 0.0019574551 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781373 -2.5270858 -6.8295867) to (4.3781373 2.5270858 6.8295867) with tilt (2.6288952e-08 -1.6969161e-06 -8.9461879e-09) triclinic box = (-4.3781373 -2.5277166 -6.8295867) to (4.3781373 2.5277166 6.8295867) with tilt (2.6288952e-08 -1.6969161e-06 -8.9461879e-09) triclinic box = (-4.3781373 -2.5277166 -6.8312915) to (4.3781373 2.5277166 6.8312915) with tilt (2.6288952e-08 -1.6969161e-06 -8.9461879e-09) triclinic box = (-4.3781373 -2.5277166 -6.8312915) to (4.3781373 2.5277166 6.8312915) with tilt (2.6295515e-08 -1.6969161e-06 -8.9461879e-09) triclinic box = (-4.3781373 -2.5277166 -6.8312915) to (4.3781373 2.5277166 6.8312915) with tilt (2.6295515e-08 -1.6973397e-06 -8.9461879e-09) triclinic box = (-4.3781373 -2.5277166 -6.8312915) to (4.3781373 2.5277166 6.8312915) with tilt (2.6295515e-08 -1.6973397e-06 -8.9484211e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30777999 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915811 estimated relative force accuracy = 6.9010284e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.017222809 -11.291759 -15142.585 -15140.82 -11758.305 -0.0072881031 0.17785373 -0.0027797208 -260.39415 -14944.57 -14942.828 -11604.545 -0.0071927985 0.17552798 -0.0027433712 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792299 -2.5277166 -6.8312915) to (4.3792299 2.5277166 6.8312915) with tilt (2.6295515e-08 -1.6973397e-06 -8.9484211e-09) triclinic box = (-4.3792299 -2.5283475 -6.8312915) to (4.3792299 2.5283475 6.8312915) with tilt (2.6295515e-08 -1.6973397e-06 -8.9484211e-09) triclinic box = (-4.3792299 -2.5283475 -6.8329964) to (4.3792299 2.5283475 6.8329964) with tilt (2.6295515e-08 -1.6973397e-06 -8.9484211e-09) triclinic box = (-4.3792299 -2.5283475 -6.8329964) to (4.3792299 2.5283475 6.8329964) with tilt (2.6302077e-08 -1.6973397e-06 -8.9484211e-09) triclinic box = (-4.3792299 -2.5283475 -6.8329964) to (4.3792299 2.5283475 6.8329964) with tilt (2.6302077e-08 -1.6977633e-06 -8.9484211e-09) triclinic box = (-4.3792299 -2.5283475 -6.8329964) to (4.3792299 2.5283475 6.8329964) with tilt (2.6302077e-08 -1.6977633e-06 -8.9506543e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776846 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926257 estimated relative force accuracy = 6.9041743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.019720833 -11.291683 -17166.424 -17164.67 -13543.541 -0.0048848973 0.16970051 -0.003706343 -260.3924 -16941.944 -16940.212 -13366.436 -0.0048210188 0.16748138 -0.0036578762 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803225 -2.5283475 -6.8329964) to (4.3803225 2.5283475 6.8329964) with tilt (2.6302077e-08 -1.6977633e-06 -8.9506543e-09) triclinic box = (-4.3803225 -2.5289783 -6.8329964) to (4.3803225 2.5289783 6.8329964) with tilt (2.6302077e-08 -1.6977633e-06 -8.9506543e-09) triclinic box = (-4.3803225 -2.5289783 -6.8347012) to (4.3803225 2.5289783 6.8347012) with tilt (2.6302077e-08 -1.6977633e-06 -8.9506543e-09) triclinic box = (-4.3803225 -2.5289783 -6.8347012) to (4.3803225 2.5289783 6.8347012) with tilt (2.6308639e-08 -1.6977633e-06 -8.9506543e-09) triclinic box = (-4.3803225 -2.5289783 -6.8347012) to (4.3803225 2.5289783 6.8347012) with tilt (2.6308639e-08 -1.6981869e-06 -8.9506543e-09) triclinic box = (-4.3803225 -2.5289783 -6.8347012) to (4.3803225 2.5289783 6.8347012) with tilt (2.6308639e-08 -1.6981869e-06 -8.9528875e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775694 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936716 estimated relative force accuracy = 6.9073239e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.022210416 -11.291598 -19175.408 -19173.659 -15320.999 -0.0065415313 0.17610412 -0.0048336161 -260.39043 -18924.657 -18922.93 -15120.65 -0.0064559895 0.17380125 -0.0047704082 Loop time of 5.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814151 -2.5289783 -6.8347012) to (4.3814151 2.5289783 6.8347012) with tilt (2.6308639e-08 -1.6981869e-06 -8.9528875e-09) triclinic box = (-4.3814151 -2.5296091 -6.8347012) to (4.3814151 2.5296091 6.8347012) with tilt (2.6308639e-08 -1.6981869e-06 -8.9528875e-09) triclinic box = (-4.3814151 -2.5296091 -6.836406) to (4.3814151 2.5296091 6.836406) with tilt (2.6308639e-08 -1.6981869e-06 -8.9528875e-09) triclinic box = (-4.3814151 -2.5296091 -6.836406) to (4.3814151 2.5296091 6.836406) with tilt (2.6315202e-08 -1.6981869e-06 -8.9528875e-09) triclinic box = (-4.3814151 -2.5296091 -6.836406) to (4.3814151 2.5296091 6.836406) with tilt (2.6315202e-08 -1.6986105e-06 -8.9528875e-09) triclinic box = (-4.3814151 -2.5296091 -6.836406) to (4.3814151 2.5296091 6.836406) with tilt (2.6315202e-08 -1.6986105e-06 -8.9551207e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774542 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947187 estimated relative force accuracy = 6.9104773e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.024696231 -11.291508 -21178.264 -21176.52 -17089.384 0.00063319421 0.16809089 1.6572982e-05 -260.38835 -20901.321 -20899.6 -16865.911 0.0006249141 0.16589281 1.6356262e-05 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825078 -2.5296091 -6.836406) to (4.3825078 2.5296091 6.836406) with tilt (2.6315202e-08 -1.6986105e-06 -8.9551207e-09) triclinic box = (-4.3825078 -2.5302399 -6.836406) to (4.3825078 2.5302399 6.836406) with tilt (2.6315202e-08 -1.6986105e-06 -8.9551207e-09) triclinic box = (-4.3825078 -2.5302399 -6.8381109) to (4.3825078 2.5302399 6.8381109) with tilt (2.6315202e-08 -1.6986105e-06 -8.9551207e-09) triclinic box = (-4.3825078 -2.5302399 -6.8381109) to (4.3825078 2.5302399 6.8381109) with tilt (2.6321764e-08 -1.6986105e-06 -8.9551207e-09) triclinic box = (-4.3825078 -2.5302399 -6.8381109) to (4.3825078 2.5302399 6.8381109) with tilt (2.6321764e-08 -1.6990341e-06 -8.9551207e-09) triclinic box = (-4.3825078 -2.5302399 -6.8381109) to (4.3825078 2.5302399 6.8381109) with tilt (2.6321764e-08 -1.6990341e-06 -8.9573539e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077339 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957671 estimated relative force accuracy = 6.9136343e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.027165029 -11.291409 -23170.603 -23168.862 -18847.929 -0.007646177 0.16966643 -0.0013386063 -260.38608 -22867.607 -22865.889 -18601.46 -0.0075461899 0.16744774 -0.0013211017 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 atoms 123.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.11e-07 | | |100.00 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3836004 -2.5302399 -6.8381109) to (4.3836004 2.5302399 6.8381109) with tilt (2.6321764e-08 -1.6990341e-06 -8.9573539e-09) triclinic box = (-4.3836004 -2.5308708 -6.8381109) to (4.3836004 2.5308708 6.8381109) with tilt (2.6321764e-08 -1.6990341e-06 -8.9573539e-09) triclinic box = (-4.3836004 -2.5308708 -6.8398157) to (4.3836004 2.5308708 6.8398157) with tilt (2.6321764e-08 -1.6990341e-06 -8.9573539e-09) triclinic box = (-4.3836004 -2.5308708 -6.8398157) to (4.3836004 2.5308708 6.8398157) with tilt (2.6328327e-08 -1.6990341e-06 -8.9573539e-09) triclinic box = (-4.3836004 -2.5308708 -6.8398157) to (4.3836004 2.5308708 6.8398157) with tilt (2.6328327e-08 -1.6994577e-06 -8.9573539e-09) triclinic box = (-4.3836004 -2.5308708 -6.8398157) to (4.3836004 2.5308708 6.8398157) with tilt (2.6328327e-08 -1.6994577e-06 -8.9595871e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772238 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968166 estimated relative force accuracy = 6.9167951e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.029621182 -11.291296 -25152.82 -25151.069 -20596.516 -0.0058124157 0.16334433 0.004128528 -260.38347 -24823.903 -24822.175 -20327.181 -0.0057364083 0.16120832 0.0040745404 Loop time of 9.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.384693 -2.5308708 -6.8398157) to (4.384693 2.5308708 6.8398157) with tilt (2.6328327e-08 -1.6994577e-06 -8.9595871e-09) triclinic box = (-4.384693 -2.5315016 -6.8398157) to (4.384693 2.5315016 6.8398157) with tilt (2.6328327e-08 -1.6994577e-06 -8.9595871e-09) triclinic box = (-4.384693 -2.5315016 -6.8415206) to (4.384693 2.5315016 6.8415206) with tilt (2.6328327e-08 -1.6994577e-06 -8.9595871e-09) triclinic box = (-4.384693 -2.5315016 -6.8415206) to (4.384693 2.5315016 6.8415206) with tilt (2.6334889e-08 -1.6994577e-06 -8.9595871e-09) triclinic box = (-4.384693 -2.5315016 -6.8415206) to (4.384693 2.5315016 6.8415206) with tilt (2.6334889e-08 -1.6998813e-06 -8.9595871e-09) triclinic box = (-4.384693 -2.5315016 -6.8415206) to (4.384693 2.5315016 6.8415206) with tilt (2.6334889e-08 -1.6998813e-06 -8.9618203e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771086 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978674 estimated relative force accuracy = 6.9199595e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.032075197 -11.291188 -27125.491 -27123.75 -22338.167 -0.0042136281 0.16714136 0.0037891735 -260.38097 -26770.778 -26769.06 -22046.057 -0.0041585276 0.1649557 0.0037396235 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857856 -2.5315016 -6.8415206) to (4.3857856 2.5315016 6.8415206) with tilt (2.6334889e-08 -1.6998813e-06 -8.9618203e-09) triclinic box = (-4.3857856 -2.5321324 -6.8415206) to (4.3857856 2.5321324 6.8415206) with tilt (2.6334889e-08 -1.6998813e-06 -8.9618203e-09) triclinic box = (-4.3857856 -2.5321324 -6.8432254) to (4.3857856 2.5321324 6.8432254) with tilt (2.6334889e-08 -1.6998813e-06 -8.9618203e-09) triclinic box = (-4.3857856 -2.5321324 -6.8432254) to (4.3857856 2.5321324 6.8432254) with tilt (2.6341451e-08 -1.6998813e-06 -8.9618203e-09) triclinic box = (-4.3857856 -2.5321324 -6.8432254) to (4.3857856 2.5321324 6.8432254) with tilt (2.6341451e-08 -1.7003049e-06 -8.9618203e-09) triclinic box = (-4.3857856 -2.5321324 -6.8432254) to (4.3857856 2.5321324 6.8432254) with tilt (2.6341451e-08 -1.7003049e-06 -8.9640535e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769934 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989194 estimated relative force accuracy = 6.9231276e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.034515843 -11.291059 -29086.819 -29085.083 -24069.863 -0.0032940292 0.16350425 0.004395517 -260.37801 -28706.458 -28704.745 -23755.107 -0.0032509541 0.16136615 0.004338038 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868783 -2.5321324 -6.8432254) to (4.3868783 2.5321324 6.8432254) with tilt (2.6341451e-08 -1.7003049e-06 -8.9640535e-09) triclinic box = (-4.3868783 -2.5327632 -6.8432254) to (4.3868783 2.5327632 6.8432254) with tilt (2.6341451e-08 -1.7003049e-06 -8.9640535e-09) triclinic box = (-4.3868783 -2.5327632 -6.8449302) to (4.3868783 2.5327632 6.8449302) with tilt (2.6341451e-08 -1.7003049e-06 -8.9640535e-09) triclinic box = (-4.3868783 -2.5327632 -6.8449302) to (4.3868783 2.5327632 6.8449302) with tilt (2.6348014e-08 -1.7003049e-06 -8.9640535e-09) triclinic box = (-4.3868783 -2.5327632 -6.8449302) to (4.3868783 2.5327632 6.8449302) with tilt (2.6348014e-08 -1.7007285e-06 -8.9640535e-09) triclinic box = (-4.3868783 -2.5327632 -6.8449302) to (4.3868783 2.5327632 6.8449302) with tilt (2.6348014e-08 -1.7007285e-06 -8.9662867e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768782 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999727 estimated relative force accuracy = 6.9262994e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.036940892 -11.290921 -31037.961 -31036.247 -25791.267 0.0026697659 0.16799564 -0.0038037634 -260.37482 -30632.086 -30630.394 -25454.001 0.0026348541 0.1657988 -0.0037540226 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879709 -2.5327632 -6.8449302) to (4.3879709 2.5327632 6.8449302) with tilt (2.6348014e-08 -1.7007285e-06 -8.9662867e-09) triclinic box = (-4.3879709 -2.5333941 -6.8449302) to (4.3879709 2.5333941 6.8449302) with tilt (2.6348014e-08 -1.7007285e-06 -8.9662867e-09) triclinic box = (-4.3879709 -2.5333941 -6.8466351) to (4.3879709 2.5333941 6.8466351) with tilt (2.6348014e-08 -1.7007285e-06 -8.9662867e-09) triclinic box = (-4.3879709 -2.5333941 -6.8466351) to (4.3879709 2.5333941 6.8466351) with tilt (2.6354576e-08 -1.7007285e-06 -8.9662867e-09) triclinic box = (-4.3879709 -2.5333941 -6.8466351) to (4.3879709 2.5333941 6.8466351) with tilt (2.6354576e-08 -1.7011521e-06 -8.9662867e-09) triclinic box = (-4.3879709 -2.5333941 -6.8466351) to (4.3879709 2.5333941 6.8466351) with tilt (2.6354576e-08 -1.7011521e-06 -8.9685199e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3076763 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010272 estimated relative force accuracy = 6.9294749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.039359942 -11.290781 -32980.669 -32978.948 -27505.23 -0.006718261 0.15940632 0.0028004948 -260.3716 -32549.389 -32547.691 -27145.552 -0.0066304081 0.1573218 0.0027638735 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890635 -2.5333941 -6.8466351) to (4.3890635 2.5333941 6.8466351) with tilt (2.6354576e-08 -1.7011521e-06 -8.9685199e-09) triclinic box = (-4.3890635 -2.5340249 -6.8466351) to (4.3890635 2.5340249 6.8466351) with tilt (2.6354576e-08 -1.7011521e-06 -8.9685199e-09) triclinic box = (-4.3890635 -2.5340249 -6.8483399) to (4.3890635 2.5340249 6.8483399) with tilt (2.6354576e-08 -1.7011521e-06 -8.9685199e-09) triclinic box = (-4.3890635 -2.5340249 -6.8483399) to (4.3890635 2.5340249 6.8483399) with tilt (2.6361139e-08 -1.7011521e-06 -8.9685199e-09) triclinic box = (-4.3890635 -2.5340249 -6.8483399) to (4.3890635 2.5340249 6.8483399) with tilt (2.6361139e-08 -1.7015757e-06 -8.9685199e-09) triclinic box = (-4.3890635 -2.5340249 -6.8483399) to (4.3890635 2.5340249 6.8483399) with tilt (2.6361139e-08 -1.7015757e-06 -8.9707531e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766478 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020828 estimated relative force accuracy = 6.9326541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.041772776 -11.290632 -34911.804 -34910.084 -29210.167 -0.0040883355 0.1584417 0.0029007359 -260.36815 -34455.272 -34453.574 -28828.194 -0.0040348734 0.1563698 0.0028628038 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901561 -2.5340249 -6.8483399) to (4.3901561 2.5340249 6.8483399) with tilt (2.6361139e-08 -1.7015757e-06 -8.9707531e-09) triclinic box = (-4.3901561 -2.5346557 -6.8483399) to (4.3901561 2.5346557 6.8483399) with tilt (2.6361139e-08 -1.7015757e-06 -8.9707531e-09) triclinic box = (-4.3901561 -2.5346557 -6.8500448) to (4.3901561 2.5346557 6.8500448) with tilt (2.6361139e-08 -1.7015757e-06 -8.9707531e-09) triclinic box = (-4.3901561 -2.5346557 -6.8500448) to (4.3901561 2.5346557 6.8500448) with tilt (2.6367701e-08 -1.7015757e-06 -8.9707531e-09) triclinic box = (-4.3901561 -2.5346557 -6.8500448) to (4.3901561 2.5346557 6.8500448) with tilt (2.6367701e-08 -1.7019993e-06 -8.9707531e-09) triclinic box = (-4.3901561 -2.5346557 -6.8500448) to (4.3901561 2.5346557 6.8500448) with tilt (2.6367701e-08 -1.7019993e-06 -8.9729863e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765326 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031398 estimated relative force accuracy = 6.935837e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.044171718 -11.290467 -36832.619 -36830.899 -30905.95 0.0017258658 0.15544133 -0.0047484311 -260.36437 -36350.969 -36349.271 -30501.801 0.0017032971 0.15340866 -0.0046863372 Loop time of 6.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912487 -2.5346557 -6.8500448) to (4.3912487 2.5346557 6.8500448) with tilt (2.6367701e-08 -1.7019993e-06 -8.9729863e-09) triclinic box = (-4.3912487 -2.5352865 -6.8500448) to (4.3912487 2.5352865 6.8500448) with tilt (2.6367701e-08 -1.7019993e-06 -8.9729863e-09) triclinic box = (-4.3912487 -2.5352865 -6.8517496) to (4.3912487 2.5352865 6.8517496) with tilt (2.6367701e-08 -1.7019993e-06 -8.9729863e-09) triclinic box = (-4.3912487 -2.5352865 -6.8517496) to (4.3912487 2.5352865 6.8517496) with tilt (2.6374263e-08 -1.7019993e-06 -8.9729863e-09) triclinic box = (-4.3912487 -2.5352865 -6.8517496) to (4.3912487 2.5352865 6.8517496) with tilt (2.6374263e-08 -1.7024229e-06 -8.9729863e-09) triclinic box = (-4.3912487 -2.5352865 -6.8517496) to (4.3912487 2.5352865 6.8517496) with tilt (2.6374263e-08 -1.7024229e-06 -8.9752195e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764175 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041979 estimated relative force accuracy = 6.9390236e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.046556293 -11.290301 -38744.976 -38743.242 -32592.914 -0.012658225 0.14921914 -0.001158554 -260.36053 -38238.318 -38236.607 -32166.706 -0.012492697 0.14726784 -0.0011434039 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923414 -2.5352865 -6.8517496) to (4.3923414 2.5352865 6.8517496) with tilt (2.6374263e-08 -1.7024229e-06 -8.9752195e-09) triclinic box = (-4.3923414 -2.5359174 -6.8517496) to (4.3923414 2.5359174 6.8517496) with tilt (2.6374263e-08 -1.7024229e-06 -8.9752195e-09) triclinic box = (-4.3923414 -2.5359174 -6.8534544) to (4.3923414 2.5359174 6.8534544) with tilt (2.6374263e-08 -1.7024229e-06 -8.9752195e-09) triclinic box = (-4.3923414 -2.5359174 -6.8534544) to (4.3923414 2.5359174 6.8534544) with tilt (2.6380826e-08 -1.7024229e-06 -8.9752195e-09) triclinic box = (-4.3923414 -2.5359174 -6.8534544) to (4.3923414 2.5359174 6.8534544) with tilt (2.6380826e-08 -1.7028465e-06 -8.9752195e-09) triclinic box = (-4.3923414 -2.5359174 -6.8534544) to (4.3923414 2.5359174 6.8534544) with tilt (2.6380826e-08 -1.7028465e-06 -8.9774527e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763023 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052573 estimated relative force accuracy = 6.9422138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 449 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0.048939277 -11.290121 -40646.462 -40644.724 -34270.376 -0.0048364752 0.14419575 0.00066359641 -260.35637 -40114.939 -40113.224 -33822.231 -0.0047732299 0.14231014 0.00065491874 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 117.18176149765044158 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704889 -2.5359174 -6.8534544) to (4.3704889 2.5359174 6.8534544) with tilt (2.6380826e-08 -1.7028465e-06 -8.9774527e-09) triclinic box = (-4.3704889 -2.5233009 -6.8534544) to (4.3704889 2.5233009 6.8534544) with tilt (2.6380826e-08 -1.7028465e-06 -8.9774527e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6380826e-08 -1.7028465e-06 -8.9774527e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.7028465e-06 -8.9774527e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9774527e-09) triclinic box = (-4.3704889 -2.5233009 -6.8193576) to (4.3704889 2.5233009 6.8193576) with tilt (2.6249578e-08 -1.6943746e-06 -8.9327887e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786067 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843029 estimated relative force accuracy = 6.8791104e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 449 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 449 0 -11.292 -683.76777 -681.99462 1009.5591 -0.0041977419 0.19938416 0.0014583519 -260.39971 -674.82633 -673.07636 996.3574 -0.0041428492 0.19677687 0.0014392814 451 0 -11.292 -681.4963 -679.7315 1008.1051 -0.006261939 0.19508406 -0.00058238322 -260.39971 -672.58456 -670.84283 994.92234 -0.0061800533 0.192533 -0.00057476755 Loop time of 0.0477473 on 1 procs for 2 steps with 60 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 = -260.399705584911 -260.399706943674 -260.399706943674 Force two-norm initial, final = 12.098083 12.069791 Force max component initial, final = 8.7422538 8.729653 Final line search alpha, max atom move = 2.7966819e-09 2.4414063e-08 Iterations, force evaluations = 2 21 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015314 | 0.015314 | 0.015314 | 0.0 | 32.07 Bond | 4.817e-06 | 4.817e-06 | 4.817e-06 | 0.0 | 0.01 Kspace | 0.011227 | 0.011227 | 0.011227 | 0.0 | 23.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034831 | 0.00034831 | 0.00034831 | 0.0 | 0.73 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 7.863e-06 | 7.863e-06 | 7.863e-06 | 0.0 | 0.02 Other | | 0.02084 | | | 43.66 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786068 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843018 estimated relative force accuracy = 6.8791072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 451 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 451 0.0020261188 -11.292 -681.49633 -679.73152 1008.1047 -0.0062619393 0.1950842 -0.00058240164 -260.39971 -672.58458 -670.84286 994.922 -0.0061800536 0.19253314 -0.00057478573 459 0.0020155924 -11.292 -682.07007 -680.29644 1008.5182 -0.0084225671 0.18315709 0.00074158848 -260.3997 -673.15082 -671.40038 995.33013 -0.0083124275 0.18076199 0.00073189093 Loop time of 0.0121443 on 1 procs for 8 steps with 60 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 = -260.399706943715 -260.399707960933 -260.39970453757 Force two-norm initial, final = 0.23191834 0.23022089 Force max component initial, final = 0.04672341 0.046480665 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0068709 | 0.0068709 | 0.0068709 | 0.0 | 56.58 Bond | 2.837e-06 | 2.837e-06 | 2.837e-06 | 0.0 | 0.02 Kspace | 0.0050615 | 0.0050615 | 0.0050615 | 0.0 | 41.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015707 | 0.00015707 | 0.00015707 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.205e-05 | | | 0.43 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 22 =========================== Changing box ... triclinic box = (-4.3486342 -2.5232995 -6.819363) to (4.3486342 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3486342 -2.510683 -6.819363) to (4.3486342 2.510683 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3486342 -2.510683 -6.7852662) to (4.3486342 2.510683 6.7852662) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3486342 -2.510683 -6.7852662) to (4.3486342 2.510683 6.7852662) with tilt (2.6069395e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3486342 -2.510683 -6.7852662) to (4.3486342 2.510683 6.7852662) with tilt (2.6069395e-08 -1.6850427e-06 -8.9306814e-09) triclinic box = (-4.3486342 -2.510683 -6.7852662) to (4.3486342 2.510683 6.7852662) with tilt (2.6069395e-08 -1.6850427e-06 -8.886028e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809139 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638402 estimated relative force accuracy = 6.8174876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.054426922 -11.290071 43628.863 43630.719 40133.151 -0.0085266006 0.23387121 0.0015521911 -260.35523 43058.34 43060.171 39608.341 -0.0084151006 0.23081294 0.0015318936 Loop time of 7.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3497268 -2.510683 -6.7852662) to (4.3497268 2.510683 6.7852662) with tilt (2.6069395e-08 -1.6850427e-06 -8.886028e-09) triclinic box = (-4.3497268 -2.5113139 -6.7852662) to (4.3497268 2.5113139 6.7852662) with tilt (2.6069395e-08 -1.6850427e-06 -8.886028e-09) triclinic box = (-4.3497268 -2.5113139 -6.786971) to (4.3497268 2.5113139 6.786971) with tilt (2.6069395e-08 -1.6850427e-06 -8.886028e-09) triclinic box = (-4.3497268 -2.5113139 -6.786971) to (4.3497268 2.5113139 6.786971) with tilt (2.6075945e-08 -1.6850427e-06 -8.886028e-09) triclinic box = (-4.3497268 -2.5113139 -6.786971) to (4.3497268 2.5113139 6.786971) with tilt (2.6075945e-08 -1.685466e-06 -8.886028e-09) triclinic box = (-4.3497268 -2.5113139 -6.786971) to (4.3497268 2.5113139 6.786971) with tilt (2.6075945e-08 -1.685466e-06 -8.8882606e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807985 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648516 estimated relative force accuracy = 6.8205332e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.051628493 -11.290266 41303.113 41304.956 38080.31 -0.0034766081 0.23307027 6.5140859e-05 -260.35972 40763.003 40764.822 37582.344 -0.0034311454 0.23002247 6.4289029e-05 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508194 -2.5113139 -6.786971) to (4.3508194 2.5113139 6.786971) with tilt (2.6075945e-08 -1.685466e-06 -8.8882606e-09) triclinic box = (-4.3508194 -2.5119447 -6.786971) to (4.3508194 2.5119447 6.786971) with tilt (2.6075945e-08 -1.685466e-06 -8.8882606e-09) triclinic box = (-4.3508194 -2.5119447 -6.7886758) to (4.3508194 2.5119447 6.7886758) with tilt (2.6075945e-08 -1.685466e-06 -8.8882606e-09) triclinic box = (-4.3508194 -2.5119447 -6.7886758) to (4.3508194 2.5119447 6.7886758) with tilt (2.6082495e-08 -1.685466e-06 -8.8882606e-09) triclinic box = (-4.3508194 -2.5119447 -6.7886758) to (4.3508194 2.5119447 6.7886758) with tilt (2.6082495e-08 -1.6858894e-06 -8.8882606e-09) triclinic box = (-4.3508194 -2.5119447 -6.7886758) to (4.3508194 2.5119447 6.7886758) with tilt (2.6082495e-08 -1.6858894e-06 -8.8904933e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806831 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658641 estimated relative force accuracy = 6.8235825e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.048847318 -11.290443 38990.245 38992.099 36038.306 -0.0049621195 0.2321646 0.00041970664 -260.36379 38480.38 38482.209 35567.043 -0.0048972312 0.22912865 0.00041421825 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.351912 -2.5119447 -6.7886758) to (4.351912 2.5119447 6.7886758) with tilt (2.6082495e-08 -1.6858894e-06 -8.8904933e-09) triclinic box = (-4.351912 -2.5125755 -6.7886758) to (4.351912 2.5125755 6.7886758) with tilt (2.6082495e-08 -1.6858894e-06 -8.8904933e-09) triclinic box = (-4.351912 -2.5125755 -6.7903807) to (4.351912 2.5125755 6.7903807) with tilt (2.6082495e-08 -1.6858894e-06 -8.8904933e-09) triclinic box = (-4.351912 -2.5125755 -6.7903807) to (4.351912 2.5125755 6.7903807) with tilt (2.6089045e-08 -1.6858894e-06 -8.8904933e-09) triclinic box = (-4.351912 -2.5125755 -6.7903807) to (4.351912 2.5125755 6.7903807) with tilt (2.6089045e-08 -1.6863128e-06 -8.8904933e-09) triclinic box = (-4.351912 -2.5125755 -6.7903807) to (4.351912 2.5125755 6.7903807) with tilt (2.6089045e-08 -1.6863128e-06 -8.892726e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30805677 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668779 estimated relative force accuracy = 6.8266355e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.046068476 -11.290614 36688.485 36690.342 34005.267 -0.010358167 0.23317957 -1.1380269e-05 -260.36776 36208.719 36210.552 33560.589 -0.010222716 0.23013035 -1.1231452e-05 Loop time of 6.1e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3530047 -2.5125755 -6.7903807) to (4.3530047 2.5125755 6.7903807) with tilt (2.6089045e-08 -1.6863128e-06 -8.892726e-09) triclinic box = (-4.3530047 -2.5132063 -6.7903807) to (4.3530047 2.5132063 6.7903807) with tilt (2.6089045e-08 -1.6863128e-06 -8.892726e-09) triclinic box = (-4.3530047 -2.5132063 -6.7920855) to (4.3530047 2.5132063 6.7920855) with tilt (2.6089045e-08 -1.6863128e-06 -8.892726e-09) triclinic box = (-4.3530047 -2.5132063 -6.7920855) to (4.3530047 2.5132063 6.7920855) with tilt (2.6095595e-08 -1.6863128e-06 -8.892726e-09) triclinic box = (-4.3530047 -2.5132063 -6.7920855) to (4.3530047 2.5132063 6.7920855) with tilt (2.6095595e-08 -1.6867362e-06 -8.892726e-09) triclinic box = (-4.3530047 -2.5132063 -6.7920855) to (4.3530047 2.5132063 6.7920855) with tilt (2.6095595e-08 -1.6867362e-06 -8.8949586e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804523 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002267893 estimated relative force accuracy = 6.8296923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.043301876 -11.29078 34398.304 34400.158 31983.636 -0.0036125033 0.22783683 -0.0016007182 -260.37157 33948.487 33950.317 31565.394 -0.0035652635 0.22485747 -0.001579786 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3540973 -2.5132063 -6.7920855) to (4.3540973 2.5132063 6.7920855) with tilt (2.6095595e-08 -1.6867362e-06 -8.8949586e-09) triclinic box = (-4.3540973 -2.5138372 -6.7920855) to (4.3540973 2.5138372 6.7920855) with tilt (2.6095595e-08 -1.6867362e-06 -8.8949586e-09) triclinic box = (-4.3540973 -2.5138372 -6.7937904) to (4.3540973 2.5138372 6.7937904) with tilt (2.6095595e-08 -1.6867362e-06 -8.8949586e-09) triclinic box = (-4.3540973 -2.5138372 -6.7937904) to (4.3540973 2.5138372 6.7937904) with tilt (2.6102146e-08 -1.6867362e-06 -8.8949586e-09) triclinic box = (-4.3540973 -2.5138372 -6.7937904) to (4.3540973 2.5138372 6.7937904) with tilt (2.6102146e-08 -1.6871596e-06 -8.8949586e-09) triclinic box = (-4.3540973 -2.5138372 -6.7937904) to (4.3540973 2.5138372 6.7937904) with tilt (2.6102146e-08 -1.6871596e-06 -8.8971913e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803369 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689093 estimated relative force accuracy = 6.8327528e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.040551484 -11.29093 32119.966 32121.804 29972.658 -0.011651691 0.22202377 0.0080860776 -260.37504 31699.942 31701.756 29580.713 -0.011499325 0.21912043 0.0079803381 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551899 -2.5138372 -6.7937904) to (4.3551899 2.5138372 6.7937904) with tilt (2.6102146e-08 -1.6871596e-06 -8.8971913e-09) triclinic box = (-4.3551899 -2.514468 -6.7937904) to (4.3551899 2.514468 6.7937904) with tilt (2.6102146e-08 -1.6871596e-06 -8.8971913e-09) triclinic box = (-4.3551899 -2.514468 -6.7954952) to (4.3551899 2.514468 6.7954952) with tilt (2.6102146e-08 -1.6871596e-06 -8.8971913e-09) triclinic box = (-4.3551899 -2.514468 -6.7954952) to (4.3551899 2.514468 6.7954952) with tilt (2.6108696e-08 -1.6871596e-06 -8.8971913e-09) triclinic box = (-4.3551899 -2.514468 -6.7954952) to (4.3551899 2.514468 6.7954952) with tilt (2.6108696e-08 -1.6875829e-06 -8.8971913e-09) triclinic box = (-4.3551899 -2.514468 -6.7954952) to (4.3551899 2.514468 6.7954952) with tilt (2.6108696e-08 -1.6875829e-06 -8.899424e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802215 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699268 estimated relative force accuracy = 6.8358171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.03781052 -11.29107 29853.272 29855.091 27970.656 -0.012085744 0.2181625 0.00094241291 -260.37827 29462.889 29464.684 27604.891 -0.011927702 0.21530965 0.00093008923 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562825 -2.514468 -6.7954952) to (4.3562825 2.514468 6.7954952) with tilt (2.6108696e-08 -1.6875829e-06 -8.899424e-09) triclinic box = (-4.3562825 -2.5150988 -6.7954952) to (4.3562825 2.5150988 6.7954952) with tilt (2.6108696e-08 -1.6875829e-06 -8.899424e-09) triclinic box = (-4.3562825 -2.5150988 -6.7972) to (4.3562825 2.5150988 6.7972) with tilt (2.6108696e-08 -1.6875829e-06 -8.899424e-09) triclinic box = (-4.3562825 -2.5150988 -6.7972) to (4.3562825 2.5150988 6.7972) with tilt (2.6115246e-08 -1.6875829e-06 -8.899424e-09) triclinic box = (-4.3562825 -2.5150988 -6.7972) to (4.3562825 2.5150988 6.7972) with tilt (2.6115246e-08 -1.6880063e-06 -8.899424e-09) triclinic box = (-4.3562825 -2.5150988 -6.7972) to (4.3562825 2.5150988 6.7972) with tilt (2.6115246e-08 -1.6880063e-06 -8.9016566e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801061 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022709455 estimated relative force accuracy = 6.838885e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.035078698 -11.291202 27598.549 27600.361 25980.22 -0.0031770655 0.21944938 0.0013529204 -260.3813 27237.65 27239.438 25640.483 -0.0031355199 0.2165797 0.0013352286 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573751 -2.5150988 -6.7972) to (4.3573751 2.5150988 6.7972) with tilt (2.6115246e-08 -1.6880063e-06 -8.9016566e-09) triclinic box = (-4.3573751 -2.5157296 -6.7972) to (4.3573751 2.5157296 6.7972) with tilt (2.6115246e-08 -1.6880063e-06 -8.9016566e-09) triclinic box = (-4.3573751 -2.5157296 -6.7989049) to (4.3573751 2.5157296 6.7989049) with tilt (2.6115246e-08 -1.6880063e-06 -8.9016566e-09) triclinic box = (-4.3573751 -2.5157296 -6.7989049) to (4.3573751 2.5157296 6.7989049) with tilt (2.6121796e-08 -1.6880063e-06 -8.9016566e-09) triclinic box = (-4.3573751 -2.5157296 -6.7989049) to (4.3573751 2.5157296 6.7989049) with tilt (2.6121796e-08 -1.6884297e-06 -8.9016566e-09) triclinic box = (-4.3573751 -2.5157296 -6.7989049) to (4.3573751 2.5157296 6.7989049) with tilt (2.6121796e-08 -1.6884297e-06 -8.9038893e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799907 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022719655 estimated relative force accuracy = 6.8419567e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.032357359 -11.291319 25357.369 25359.188 23999.905 -0.0046355413 0.22147224 0.0042194292 -260.38399 25025.777 25027.572 23686.064 -0.0045749235 0.21857611 0.0041642528 Loop time of 8.92e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3584678 -2.5157296 -6.7989049) to (4.3584678 2.5157296 6.7989049) with tilt (2.6121796e-08 -1.6884297e-06 -8.9038893e-09) triclinic box = (-4.3584678 -2.5163605 -6.7989049) to (4.3584678 2.5163605 6.7989049) with tilt (2.6121796e-08 -1.6884297e-06 -8.9038893e-09) triclinic box = (-4.3584678 -2.5163605 -6.8006097) to (4.3584678 2.5163605 6.8006097) with tilt (2.6121796e-08 -1.6884297e-06 -8.9038893e-09) triclinic box = (-4.3584678 -2.5163605 -6.8006097) to (4.3584678 2.5163605 6.8006097) with tilt (2.6128346e-08 -1.6884297e-06 -8.9038893e-09) triclinic box = (-4.3584678 -2.5163605 -6.8006097) to (4.3584678 2.5163605 6.8006097) with tilt (2.6128346e-08 -1.6888531e-06 -8.9038893e-09) triclinic box = (-4.3584678 -2.5163605 -6.8006097) to (4.3584678 2.5163605 6.8006097) with tilt (2.6128346e-08 -1.6888531e-06 -8.906122e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798754 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729868 estimated relative force accuracy = 6.8450321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.029652157 -11.291429 23125.244 23127.074 22029.357 -0.0069494441 0.21109609 0.0054026013 -260.38654 22822.842 22824.647 21741.285 -0.006858568 0.20833564 0.0053319529 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595604 -2.5163605 -6.8006097) to (4.3595604 2.5163605 6.8006097) with tilt (2.6128346e-08 -1.6888531e-06 -8.906122e-09) triclinic box = (-4.3595604 -2.5169913 -6.8006097) to (4.3595604 2.5169913 6.8006097) with tilt (2.6128346e-08 -1.6888531e-06 -8.906122e-09) triclinic box = (-4.3595604 -2.5169913 -6.8023146) to (4.3595604 2.5169913 6.8023146) with tilt (2.6128346e-08 -1.6888531e-06 -8.906122e-09) triclinic box = (-4.3595604 -2.5169913 -6.8023146) to (4.3595604 2.5169913 6.8023146) with tilt (2.6134896e-08 -1.6888531e-06 -8.906122e-09) triclinic box = (-4.3595604 -2.5169913 -6.8023146) to (4.3595604 2.5169913 6.8023146) with tilt (2.6134896e-08 -1.6892764e-06 -8.906122e-09) triclinic box = (-4.3595604 -2.5169913 -6.8023146) to (4.3595604 2.5169913 6.8023146) with tilt (2.6134896e-08 -1.6892764e-06 -8.9083547e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.307976 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740092 estimated relative force accuracy = 6.8481113e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.026958127 -11.291526 20904.756 20906.57 20068.655 -0.0020105534 0.21056191 0.0015129471 -260.38877 20631.391 20633.18 19806.223 -0.0019842619 0.20780845 0.0014931627 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.360653 -2.5169913 -6.8023146) to (4.360653 2.5169913 6.8023146) with tilt (2.6134896e-08 -1.6892764e-06 -8.9083547e-09) triclinic box = (-4.360653 -2.5176221 -6.8023146) to (4.360653 2.5176221 6.8023146) with tilt (2.6134896e-08 -1.6892764e-06 -8.9083547e-09) triclinic box = (-4.360653 -2.5176221 -6.8040194) to (4.360653 2.5176221 6.8040194) with tilt (2.6134896e-08 -1.6892764e-06 -8.9083547e-09) triclinic box = (-4.360653 -2.5176221 -6.8040194) to (4.360653 2.5176221 6.8040194) with tilt (2.6141446e-08 -1.6892764e-06 -8.9083547e-09) triclinic box = (-4.360653 -2.5176221 -6.8040194) to (4.360653 2.5176221 6.8040194) with tilt (2.6141446e-08 -1.6896998e-06 -8.9083547e-09) triclinic box = (-4.360653 -2.5176221 -6.8040194) to (4.360653 2.5176221 6.8040194) with tilt (2.6141446e-08 -1.6896998e-06 -8.9105873e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30796447 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750329 estimated relative force accuracy = 6.8511941e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.02427461 -11.291618 18696.932 18698.76 18120.686 -0.0029539299 0.20939863 -0.0026485299 -260.39091 18452.437 18454.241 17883.727 -0.0029153022 0.20666038 -0.0026138958 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617456 -2.5176221 -6.8040194) to (4.3617456 2.5176221 6.8040194) with tilt (2.6141446e-08 -1.6896998e-06 -8.9105873e-09) triclinic box = (-4.3617456 -2.5182529 -6.8040194) to (4.3617456 2.5182529 6.8040194) with tilt (2.6141446e-08 -1.6896998e-06 -8.9105873e-09) triclinic box = (-4.3617456 -2.5182529 -6.8057243) to (4.3617456 2.5182529 6.8057243) with tilt (2.6141446e-08 -1.6896998e-06 -8.9105873e-09) triclinic box = (-4.3617456 -2.5182529 -6.8057243) to (4.3617456 2.5182529 6.8057243) with tilt (2.6147996e-08 -1.6896998e-06 -8.9105873e-09) triclinic box = (-4.3617456 -2.5182529 -6.8057243) to (4.3617456 2.5182529 6.8057243) with tilt (2.6147996e-08 -1.6901232e-06 -8.9105873e-09) triclinic box = (-4.3617456 -2.5182529 -6.8057243) to (4.3617456 2.5182529 6.8057243) with tilt (2.6147996e-08 -1.6901232e-06 -8.91282e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795293 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760579 estimated relative force accuracy = 6.8542807e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.021601685 -11.2917 16499.061 16500.875 16179.946 -0.0070421136 0.20234115 -0.00088110249 -260.3928 16283.307 16285.098 15968.365 -0.0069500258 0.19969519 -0.00086958054 Loop time of 6.32e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628383 -2.5182529 -6.8057243) to (4.3628383 2.5182529 6.8057243) with tilt (2.6147996e-08 -1.6901232e-06 -8.91282e-09) triclinic box = (-4.3628383 -2.5188838 -6.8057243) to (4.3628383 2.5188838 6.8057243) with tilt (2.6147996e-08 -1.6901232e-06 -8.91282e-09) triclinic box = (-4.3628383 -2.5188838 -6.8074291) to (4.3628383 2.5188838 6.8074291) with tilt (2.6147996e-08 -1.6901232e-06 -8.91282e-09) triclinic box = (-4.3628383 -2.5188838 -6.8074291) to (4.3628383 2.5188838 6.8074291) with tilt (2.6154546e-08 -1.6901232e-06 -8.91282e-09) triclinic box = (-4.3628383 -2.5188838 -6.8074291) to (4.3628383 2.5188838 6.8074291) with tilt (2.6154546e-08 -1.6905466e-06 -8.91282e-09) triclinic box = (-4.3628383 -2.5188838 -6.8074291) to (4.3628383 2.5188838 6.8074291) with tilt (2.6154546e-08 -1.6905466e-06 -8.9150527e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3079414 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770841 estimated relative force accuracy = 6.857371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.018943346 -11.291767 14314.737 14316.561 14249.644 -0.0076886042 0.20386879 -0.0034639145 -260.39433 14127.547 14129.347 14063.306 -0.0075880623 0.20120285 -0.0034186178 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639309 -2.5188838 -6.8074291) to (4.3639309 2.5188838 6.8074291) with tilt (2.6154546e-08 -1.6905466e-06 -8.9150527e-09) triclinic box = (-4.3639309 -2.5195146 -6.8074291) to (4.3639309 2.5195146 6.8074291) with tilt (2.6154546e-08 -1.6905466e-06 -8.9150527e-09) triclinic box = (-4.3639309 -2.5195146 -6.8091339) to (4.3639309 2.5195146 6.8091339) with tilt (2.6154546e-08 -1.6905466e-06 -8.9150527e-09) triclinic box = (-4.3639309 -2.5195146 -6.8091339) to (4.3639309 2.5195146 6.8091339) with tilt (2.6161096e-08 -1.6905466e-06 -8.9150527e-09) triclinic box = (-4.3639309 -2.5195146 -6.8091339) to (4.3639309 2.5195146 6.8091339) with tilt (2.6161096e-08 -1.69097e-06 -8.9150527e-09) triclinic box = (-4.3639309 -2.5195146 -6.8091339) to (4.3639309 2.5195146 6.8091339) with tilt (2.6161096e-08 -1.69097e-06 -8.9172853e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30792987 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781115 estimated relative force accuracy = 6.860465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.016290684 -11.291825 12139.371 12141.169 12329.299 -0.0037951878 0.20314982 -0.0002910173 -260.39567 11980.628 11982.402 12168.072 -0.0037455592 0.20049328 -0.00028721174 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650235 -2.5195146 -6.8091339) to (4.3650235 2.5195146 6.8091339) with tilt (2.6161096e-08 -1.69097e-06 -8.9172853e-09) triclinic box = (-4.3650235 -2.5201454 -6.8091339) to (4.3650235 2.5201454 6.8091339) with tilt (2.6161096e-08 -1.69097e-06 -8.9172853e-09) triclinic box = (-4.3650235 -2.5201454 -6.8108388) to (4.3650235 2.5201454 6.8108388) with tilt (2.6161096e-08 -1.69097e-06 -8.9172853e-09) triclinic box = (-4.3650235 -2.5201454 -6.8108388) to (4.3650235 2.5201454 6.8108388) with tilt (2.6167647e-08 -1.69097e-06 -8.9172853e-09) triclinic box = (-4.3650235 -2.5201454 -6.8108388) to (4.3650235 2.5201454 6.8108388) with tilt (2.6167647e-08 -1.6913933e-06 -8.9172853e-09) triclinic box = (-4.3650235 -2.5201454 -6.8108388) to (4.3650235 2.5201454 6.8108388) with tilt (2.6167647e-08 -1.6913933e-06 -8.919518e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791833 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791401 estimated relative force accuracy = 6.8635628e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.013651658 -11.291884 9974.6975 9976.5 10418.208 -0.0059582643 0.19952045 0.0050886163 -260.39704 9844.261 9846.04 10281.972 -0.0058803496 0.19691137 0.0050220739 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661161 -2.5201454 -6.8108388) to (4.3661161 2.5201454 6.8108388) with tilt (2.6167647e-08 -1.6913933e-06 -8.919518e-09) triclinic box = (-4.3661161 -2.5207762 -6.8108388) to (4.3661161 2.5207762 6.8108388) with tilt (2.6167647e-08 -1.6913933e-06 -8.919518e-09) triclinic box = (-4.3661161 -2.5207762 -6.8125436) to (4.3661161 2.5207762 6.8125436) with tilt (2.6167647e-08 -1.6913933e-06 -8.919518e-09) triclinic box = (-4.3661161 -2.5207762 -6.8125436) to (4.3661161 2.5207762 6.8125436) with tilt (2.6174197e-08 -1.6913933e-06 -8.919518e-09) triclinic box = (-4.3661161 -2.5207762 -6.8125436) to (4.3661161 2.5207762 6.8125436) with tilt (2.6174197e-08 -1.6918167e-06 -8.919518e-09) triclinic box = (-4.3661161 -2.5207762 -6.8125436) to (4.3661161 2.5207762 6.8125436) with tilt (2.6174197e-08 -1.6918167e-06 -8.9217507e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3079068 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000228017 estimated relative force accuracy = 6.8666642e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.01101966 -11.291922 7822.208 7824.0119 8517.3858 -0.00054297213 0.20011327 -0.0005418873 -260.39792 7719.9191 7721.6994 8406.0062 -0.00053587183 0.19749644 -0.00053480118 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3672087 -2.5207762 -6.8125436) to (4.3672087 2.5207762 6.8125436) with tilt (2.6174197e-08 -1.6918167e-06 -8.9217507e-09) triclinic box = (-4.3672087 -2.5214071 -6.8125436) to (4.3672087 2.5214071 6.8125436) with tilt (2.6174197e-08 -1.6918167e-06 -8.9217507e-09) triclinic box = (-4.3672087 -2.5214071 -6.8142485) to (4.3672087 2.5214071 6.8142485) with tilt (2.6174197e-08 -1.6918167e-06 -8.9217507e-09) triclinic box = (-4.3672087 -2.5214071 -6.8142485) to (4.3672087 2.5214071 6.8142485) with tilt (2.6180747e-08 -1.6918167e-06 -8.9217507e-09) triclinic box = (-4.3672087 -2.5214071 -6.8142485) to (4.3672087 2.5214071 6.8142485) with tilt (2.6180747e-08 -1.6922401e-06 -8.9217507e-09) triclinic box = (-4.3672087 -2.5214071 -6.8142485) to (4.3672087 2.5214071 6.8142485) with tilt (2.6180747e-08 -1.6922401e-06 -8.9239833e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789527 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022812011 estimated relative force accuracy = 6.8697694e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0084037459 -11.291956 5678.7196 5680.5227 6624.0248 -0.0069140646 0.20274678 -0.00011373817 -260.3987 5604.4605 5606.2401 6537.4042 -0.0068236513 0.20009551 -0.00011225085 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3683014 -2.5214071 -6.8142485) to (4.3683014 2.5214071 6.8142485) with tilt (2.6180747e-08 -1.6922401e-06 -8.9239833e-09) triclinic box = (-4.3683014 -2.5220379 -6.8142485) to (4.3683014 2.5220379 6.8142485) with tilt (2.6180747e-08 -1.6922401e-06 -8.9239833e-09) triclinic box = (-4.3683014 -2.5220379 -6.8159533) to (4.3683014 2.5220379 6.8159533) with tilt (2.6180747e-08 -1.6922401e-06 -8.9239833e-09) triclinic box = (-4.3683014 -2.5220379 -6.8159533) to (4.3683014 2.5220379 6.8159533) with tilt (2.6187297e-08 -1.6922401e-06 -8.9239833e-09) triclinic box = (-4.3683014 -2.5220379 -6.8159533) to (4.3683014 2.5220379 6.8159533) with tilt (2.6187297e-08 -1.6926635e-06 -8.9239833e-09) triclinic box = (-4.3683014 -2.5220379 -6.8159533) to (4.3683014 2.5220379 6.8159533) with tilt (2.6187297e-08 -1.6926635e-06 -8.926216e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788374 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822335 estimated relative force accuracy = 6.8728783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0057948207 -11.291981 3547.8738 3549.6712 4742.0489 -4.3720179e-05 0.19519304 -0.0030063146 -260.39926 3501.4792 3503.2531 4680.0384 -4.3148461e-05 0.19264055 -0.0029670019 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.369394 -2.5220379 -6.8159533) to (4.369394 2.5220379 6.8159533) with tilt (2.6187297e-08 -1.6926635e-06 -8.926216e-09) triclinic box = (-4.369394 -2.5226687 -6.8159533) to (4.369394 2.5226687 6.8159533) with tilt (2.6187297e-08 -1.6926635e-06 -8.926216e-09) triclinic box = (-4.369394 -2.5226687 -6.8176581) to (4.369394 2.5226687 6.8176581) with tilt (2.6187297e-08 -1.6926635e-06 -8.926216e-09) triclinic box = (-4.369394 -2.5226687 -6.8176581) to (4.369394 2.5226687 6.8176581) with tilt (2.6193847e-08 -1.6926635e-06 -8.926216e-09) triclinic box = (-4.369394 -2.5226687 -6.8176581) to (4.369394 2.5226687 6.8176581) with tilt (2.6193847e-08 -1.6930868e-06 -8.926216e-09) triclinic box = (-4.369394 -2.5226687 -6.8176581) to (4.369394 2.5226687 6.8176581) with tilt (2.6193847e-08 -1.6930868e-06 -8.9284487e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787221 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002283267 estimated relative force accuracy = 6.8759909e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0035519599 -11.291996 1428.2054 1430.0113 2870.3896 -0.0074018417 0.19530336 0.0026791874 -260.39961 1409.5292 1411.3114 2832.8543 -0.0073050498 0.19274943 0.0026441524 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704866 -2.5226687 -6.8176581) to (4.3704866 2.5226687 6.8176581) with tilt (2.6193847e-08 -1.6930868e-06 -8.9284487e-09) triclinic box = (-4.3704866 -2.5232995 -6.8176581) to (4.3704866 2.5232995 6.8176581) with tilt (2.6193847e-08 -1.6930868e-06 -8.9284487e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6193847e-08 -1.6930868e-06 -8.9284487e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6930868e-06 -8.9284487e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9284487e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786068 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843018 estimated relative force accuracy = 6.8791072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0020155924 -11.292 -682.07007 -680.29644 1008.5182 -0.0084225661 0.1831571 0.00074158345 -260.3997 -673.15082 -671.40038 995.33013 -0.0083124264 0.180762 0.00073188596 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3715792 -2.5232995 -6.819363) to (4.3715792 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3715792 -2.5239304 -6.819363) to (4.3715792 2.5239304 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3715792 -2.5239304 -6.8210678) to (4.3715792 2.5239304 6.8210678) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3715792 -2.5239304 -6.8210678) to (4.3715792 2.5239304 6.8210678) with tilt (2.6206947e-08 -1.6935102e-06 -8.9306814e-09) triclinic box = (-4.3715792 -2.5239304 -6.8210678) to (4.3715792 2.5239304 6.8210678) with tilt (2.6206947e-08 -1.6939336e-06 -8.9306814e-09) triclinic box = (-4.3715792 -2.5239304 -6.8210678) to (4.3715792 2.5239304 6.8210678) with tilt (2.6206947e-08 -1.6939336e-06 -8.932914e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784915 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853379 estimated relative force accuracy = 6.8822272e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0019853748 -11.291988 -2779.8557 -2778.0868 -843.1933 -0.0093744489 0.18748635 -0.0074220834 -260.39943 -2743.5043 -2741.7585 -832.16709 -0.0092518617 0.18503464 -0.0073250268 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3726718 -2.5239304 -6.8210678) to (4.3726718 2.5239304 6.8210678) with tilt (2.6206947e-08 -1.6939336e-06 -8.932914e-09) triclinic box = (-4.3726718 -2.5245612 -6.8210678) to (4.3726718 2.5245612 6.8210678) with tilt (2.6206947e-08 -1.6939336e-06 -8.932914e-09) triclinic box = (-4.3726718 -2.5245612 -6.8227727) to (4.3726718 2.5245612 6.8227727) with tilt (2.6206947e-08 -1.6939336e-06 -8.932914e-09) triclinic box = (-4.3726718 -2.5245612 -6.8227727) to (4.3726718 2.5245612 6.8227727) with tilt (2.6213497e-08 -1.6939336e-06 -8.932914e-09) triclinic box = (-4.3726718 -2.5245612 -6.8227727) to (4.3726718 2.5245612 6.8227727) with tilt (2.6213497e-08 -1.694357e-06 -8.932914e-09) triclinic box = (-4.3726718 -2.5245612 -6.8227727) to (4.3726718 2.5245612 6.8227727) with tilt (2.6213497e-08 -1.694357e-06 -8.9351467e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783762 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863752 estimated relative force accuracy = 6.8853509e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0045507773 -11.291981 -4867.8153 -4866.0423 -2687.1325 -0.0012515356 0.1809574 -0.0048252819 -260.39927 -4804.1602 -4802.4103 -2651.9936 -0.0012351696 0.17859106 -0.004762183 Loop time of 6.82e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737645 -2.5245612 -6.8227727) to (4.3737645 2.5245612 6.8227727) with tilt (2.6213497e-08 -1.694357e-06 -8.9351467e-09) triclinic box = (-4.3737645 -2.525192 -6.8227727) to (4.3737645 2.525192 6.8227727) with tilt (2.6213497e-08 -1.694357e-06 -8.9351467e-09) triclinic box = (-4.3737645 -2.525192 -6.8244775) to (4.3737645 2.525192 6.8244775) with tilt (2.6213497e-08 -1.694357e-06 -8.9351467e-09) triclinic box = (-4.3737645 -2.525192 -6.8244775) to (4.3737645 2.525192 6.8244775) with tilt (2.6220047e-08 -1.694357e-06 -8.9351467e-09) triclinic box = (-4.3737645 -2.525192 -6.8244775) to (4.3737645 2.525192 6.8244775) with tilt (2.6220047e-08 -1.6947804e-06 -8.9351467e-09) triclinic box = (-4.3737645 -2.525192 -6.8244775) to (4.3737645 2.525192 6.8244775) with tilt (2.6220047e-08 -1.6947804e-06 -8.9373794e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3078261 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874137 estimated relative force accuracy = 6.8884783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0071083764 -11.291956 -6944.5954 -6942.815 -4519.9967 -0.0021462236 0.18938844 -0.0040256578 -260.39868 -6853.7828 -6852.0257 -4460.8899 -0.002118158 0.18691186 -0.0039730154 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748571 -2.525192 -6.8244775) to (4.3748571 2.525192 6.8244775) with tilt (2.6220047e-08 -1.6947804e-06 -8.9373794e-09) triclinic box = (-4.3748571 -2.5258228 -6.8244775) to (4.3748571 2.5258228 6.8244775) with tilt (2.6220047e-08 -1.6947804e-06 -8.9373794e-09) triclinic box = (-4.3748571 -2.5258228 -6.8261823) to (4.3748571 2.5258228 6.8261823) with tilt (2.6220047e-08 -1.6947804e-06 -8.9373794e-09) triclinic box = (-4.3748571 -2.5258228 -6.8261823) to (4.3748571 2.5258228 6.8261823) with tilt (2.6226597e-08 -1.6947804e-06 -8.9373794e-09) triclinic box = (-4.3748571 -2.5258228 -6.8261823) to (4.3748571 2.5258228 6.8261823) with tilt (2.6226597e-08 -1.6952037e-06 -8.9373794e-09) triclinic box = (-4.3748571 -2.5258228 -6.8261823) to (4.3748571 2.5258228 6.8261823) with tilt (2.6226597e-08 -1.6952037e-06 -8.939612e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30781457 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022884534 estimated relative force accuracy = 6.8916095e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.0096587079 -11.29191 -9005.5464 -9003.7563 -6343.4715 -0.0058394682 0.18275464 0.0014439895 -260.39764 -8887.7833 -8886.0166 -6260.5196 -0.0057631071 0.1803648 0.0014251068 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759497 -2.5258228 -6.8261823) to (4.3759497 2.5258228 6.8261823) with tilt (2.6226597e-08 -1.6952037e-06 -8.939612e-09) triclinic box = (-4.3759497 -2.5264537 -6.8261823) to (4.3759497 2.5264537 6.8261823) with tilt (2.6226597e-08 -1.6952037e-06 -8.939612e-09) triclinic box = (-4.3759497 -2.5264537 -6.8278872) to (4.3759497 2.5264537 6.8278872) with tilt (2.6226597e-08 -1.6952037e-06 -8.939612e-09) triclinic box = (-4.3759497 -2.5264537 -6.8278872) to (4.3759497 2.5264537 6.8278872) with tilt (2.6233148e-08 -1.6952037e-06 -8.939612e-09) triclinic box = (-4.3759497 -2.5264537 -6.8278872) to (4.3759497 2.5264537 6.8278872) with tilt (2.6233148e-08 -1.6956271e-06 -8.939612e-09) triclinic box = (-4.3759497 -2.5264537 -6.8278872) to (4.3759497 2.5264537 6.8278872) with tilt (2.6233148e-08 -1.6956271e-06 -8.9418447e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780304 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894944 estimated relative force accuracy = 6.8947443e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.012189469 -11.291871 -11061.756 -11059.991 -8157.9707 0.00021344629 0.17836481 0.00054477792 -260.39674 -10917.104 -10915.363 -8051.2911 0.00021065511 0.17603238 0.00053765401 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770423 -2.5264537 -6.8278872) to (4.3770423 2.5264537 6.8278872) with tilt (2.6233148e-08 -1.6956271e-06 -8.9418447e-09) triclinic box = (-4.3770423 -2.5270845 -6.8278872) to (4.3770423 2.5270845 6.8278872) with tilt (2.6233148e-08 -1.6956271e-06 -8.9418447e-09) triclinic box = (-4.3770423 -2.5270845 -6.829592) to (4.3770423 2.5270845 6.829592) with tilt (2.6233148e-08 -1.6956271e-06 -8.9418447e-09) triclinic box = (-4.3770423 -2.5270845 -6.829592) to (4.3770423 2.5270845 6.829592) with tilt (2.6239698e-08 -1.6956271e-06 -8.9418447e-09) triclinic box = (-4.3770423 -2.5270845 -6.829592) to (4.3770423 2.5270845 6.829592) with tilt (2.6239698e-08 -1.6960505e-06 -8.9418447e-09) triclinic box = (-4.3770423 -2.5270845 -6.829592) to (4.3770423 2.5270845 6.829592) with tilt (2.6239698e-08 -1.6960505e-06 -8.9440774e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779152 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022905366 estimated relative force accuracy = 6.8978828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.014714733 -11.29182 -13106.339 -13104.59 -9963.2263 -0.0083681159 0.17900995 -0.0035131983 -260.39556 -12934.951 -12933.225 -9832.9399 -0.0082586883 0.17666908 -0.0034672571 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.378135 -2.5270845 -6.829592) to (4.378135 2.5270845 6.829592) with tilt (2.6239698e-08 -1.6960505e-06 -8.9440774e-09) triclinic box = (-4.378135 -2.5277153 -6.829592) to (4.378135 2.5277153 6.829592) with tilt (2.6239698e-08 -1.6960505e-06 -8.9440774e-09) triclinic box = (-4.378135 -2.5277153 -6.8312969) to (4.378135 2.5277153 6.8312969) with tilt (2.6239698e-08 -1.6960505e-06 -8.9440774e-09) triclinic box = (-4.378135 -2.5277153 -6.8312969) to (4.378135 2.5277153 6.8312969) with tilt (2.6246248e-08 -1.6960505e-06 -8.9440774e-09) triclinic box = (-4.378135 -2.5277153 -6.8312969) to (4.378135 2.5277153 6.8312969) with tilt (2.6246248e-08 -1.6964739e-06 -8.9440774e-09) triclinic box = (-4.378135 -2.5277153 -6.8312969) to (4.378135 2.5277153 6.8312969) with tilt (2.6246248e-08 -1.6964739e-06 -8.9463101e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30778 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000229158 estimated relative force accuracy = 6.9010251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.017227072 -11.291759 -15140.926 -15139.18 -11759.372 -0.0063710553 0.17460887 0.0027341715 -260.39416 -14942.933 -14941.209 -11605.598 -0.0062877427 0.17232556 0.0026984175 Loop time of 6.12e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792276 -2.5277153 -6.8312969) to (4.3792276 2.5277153 6.8312969) with tilt (2.6246248e-08 -1.6964739e-06 -8.9463101e-09) triclinic box = (-4.3792276 -2.5283461 -6.8312969) to (4.3792276 2.5283461 6.8312969) with tilt (2.6246248e-08 -1.6964739e-06 -8.9463101e-09) triclinic box = (-4.3792276 -2.5283461 -6.8330017) to (4.3792276 2.5283461 6.8330017) with tilt (2.6246248e-08 -1.6964739e-06 -8.9463101e-09) triclinic box = (-4.3792276 -2.5283461 -6.8330017) to (4.3792276 2.5283461 6.8330017) with tilt (2.6252798e-08 -1.6964739e-06 -8.9463101e-09) triclinic box = (-4.3792276 -2.5283461 -6.8330017) to (4.3792276 2.5283461 6.8330017) with tilt (2.6252798e-08 -1.6968972e-06 -8.9463101e-09) triclinic box = (-4.3792276 -2.5283461 -6.8330017) to (4.3792276 2.5283461 6.8330017) with tilt (2.6252798e-08 -1.6968972e-06 -8.9485427e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776847 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022926246 estimated relative force accuracy = 6.904171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.019725519 -11.291683 -17164.778 -17163.021 -13544.593 -0.0059093135 0.16492362 0.00050253477 -260.3924 -16940.318 -16938.585 -13367.474 -0.005832039 0.16276696 0.00049596326 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803202 -2.5283461 -6.8330017) to (4.3803202 2.5283461 6.8330017) with tilt (2.6252798e-08 -1.6968972e-06 -8.9485427e-09) triclinic box = (-4.3803202 -2.528977 -6.8330017) to (4.3803202 2.528977 6.8330017) with tilt (2.6252798e-08 -1.6968972e-06 -8.9485427e-09) triclinic box = (-4.3803202 -2.528977 -6.8347065) to (4.3803202 2.528977 6.8347065) with tilt (2.6252798e-08 -1.6968972e-06 -8.9485427e-09) triclinic box = (-4.3803202 -2.528977 -6.8347065) to (4.3803202 2.528977 6.8347065) with tilt (2.6259348e-08 -1.6968972e-06 -8.9485427e-09) triclinic box = (-4.3803202 -2.528977 -6.8347065) to (4.3803202 2.528977 6.8347065) with tilt (2.6259348e-08 -1.6973206e-06 -8.9485427e-09) triclinic box = (-4.3803202 -2.528977 -6.8347065) to (4.3803202 2.528977 6.8347065) with tilt (2.6259348e-08 -1.6973206e-06 -8.9507754e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775695 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936705 estimated relative force accuracy = 6.9073207e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.022215032 -11.291598 -19173.78 -19172.021 -15322.06 -0.0052859072 0.16545615 0.0079883807 -260.39043 -18923.05 -18921.314 -15121.697 -0.0052167848 0.16329252 0.0078839188 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3814128 -2.528977 -6.8347065) to (4.3814128 2.528977 6.8347065) with tilt (2.6259348e-08 -1.6973206e-06 -8.9507754e-09) triclinic box = (-4.3814128 -2.5296078 -6.8347065) to (4.3814128 2.5296078 6.8347065) with tilt (2.6259348e-08 -1.6973206e-06 -8.9507754e-09) triclinic box = (-4.3814128 -2.5296078 -6.8364114) to (4.3814128 2.5296078 6.8364114) with tilt (2.6259348e-08 -1.6973206e-06 -8.9507754e-09) triclinic box = (-4.3814128 -2.5296078 -6.8364114) to (4.3814128 2.5296078 6.8364114) with tilt (2.6265898e-08 -1.6973206e-06 -8.9507754e-09) triclinic box = (-4.3814128 -2.5296078 -6.8364114) to (4.3814128 2.5296078 6.8364114) with tilt (2.6265898e-08 -1.697744e-06 -8.9507754e-09) triclinic box = (-4.3814128 -2.5296078 -6.8364114) to (4.3814128 2.5296078 6.8364114) with tilt (2.6265898e-08 -1.697744e-06 -8.9530081e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774543 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022947176 estimated relative force accuracy = 6.910474e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.024700545 -11.291508 -21176.607 -21174.86 -17090.451 -0.006962715 0.1679557 -0.0049799268 -260.38835 -20899.686 -20897.962 -16866.964 -0.0068716654 0.16575939 -0.0049148057 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3825054 -2.5296078 -6.8364114) to (4.3825054 2.5296078 6.8364114) with tilt (2.6265898e-08 -1.697744e-06 -8.9530081e-09) triclinic box = (-4.3825054 -2.5302386 -6.8364114) to (4.3825054 2.5302386 6.8364114) with tilt (2.6265898e-08 -1.697744e-06 -8.9530081e-09) triclinic box = (-4.3825054 -2.5302386 -6.8381162) to (4.3825054 2.5302386 6.8381162) with tilt (2.6265898e-08 -1.697744e-06 -8.9530081e-09) triclinic box = (-4.3825054 -2.5302386 -6.8381162) to (4.3825054 2.5302386 6.8381162) with tilt (2.6272448e-08 -1.697744e-06 -8.9530081e-09) triclinic box = (-4.3825054 -2.5302386 -6.8381162) to (4.3825054 2.5302386 6.8381162) with tilt (2.6272448e-08 -1.6981674e-06 -8.9530081e-09) triclinic box = (-4.3825054 -2.5302386 -6.8381162) to (4.3825054 2.5302386 6.8381162) with tilt (2.6272448e-08 -1.6981674e-06 -8.9552407e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077339 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002295766 estimated relative force accuracy = 6.913631e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.027169039 -11.291409 -23168.957 -23167.204 -18849.005 -0.0061587079 0.16840137 -0.0007247438 -260.38609 -22865.983 -22864.253 -18602.521 -0.0060781721 0.16619923 -0.00071526651 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3835981 -2.5302386 -6.8381162) to (4.3835981 2.5302386 6.8381162) with tilt (2.6272448e-08 -1.6981674e-06 -8.9552407e-09) triclinic box = (-4.3835981 -2.5308694 -6.8381162) to (4.3835981 2.5308694 6.8381162) with tilt (2.6272448e-08 -1.6981674e-06 -8.9552407e-09) triclinic box = (-4.3835981 -2.5308694 -6.8398211) to (4.3835981 2.5308694 6.8398211) with tilt (2.6272448e-08 -1.6981674e-06 -8.9552407e-09) triclinic box = (-4.3835981 -2.5308694 -6.8398211) to (4.3835981 2.5308694 6.8398211) with tilt (2.6278998e-08 -1.6981674e-06 -8.9552407e-09) triclinic box = (-4.3835981 -2.5308694 -6.8398211) to (4.3835981 2.5308694 6.8398211) with tilt (2.6278998e-08 -1.6985908e-06 -8.9552407e-09) triclinic box = (-4.3835981 -2.5308694 -6.8398211) to (4.3835981 2.5308694 6.8398211) with tilt (2.6278998e-08 -1.6985908e-06 -8.9574734e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772238 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968155 estimated relative force accuracy = 6.9167918e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.029625554 -11.291296 -25151.19 -25149.447 -20597.59 -0.010498079 0.17600397 -0.00275625 -260.38348 -24822.294 -24820.574 -20328.241 -0.010360799 0.17370242 -0.0027202072 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846907 -2.5308694 -6.8398211) to (4.3846907 2.5308694 6.8398211) with tilt (2.6278998e-08 -1.6985908e-06 -8.9574734e-09) triclinic box = (-4.3846907 -2.5315003 -6.8398211) to (4.3846907 2.5315003 6.8398211) with tilt (2.6278998e-08 -1.6985908e-06 -8.9574734e-09) triclinic box = (-4.3846907 -2.5315003 -6.8415259) to (4.3846907 2.5315003 6.8415259) with tilt (2.6278998e-08 -1.6985908e-06 -8.9574734e-09) triclinic box = (-4.3846907 -2.5315003 -6.8415259) to (4.3846907 2.5315003 6.8415259) with tilt (2.6285548e-08 -1.6985908e-06 -8.9574734e-09) triclinic box = (-4.3846907 -2.5315003 -6.8415259) to (4.3846907 2.5315003 6.8415259) with tilt (2.6285548e-08 -1.6990141e-06 -8.9574734e-09) triclinic box = (-4.3846907 -2.5315003 -6.8415259) to (4.3846907 2.5315003 6.8415259) with tilt (2.6285548e-08 -1.6990141e-06 -8.9597061e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30771086 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978663 estimated relative force accuracy = 6.9199562e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.032079579 -11.291188 -27123.865 -27122.123 -22339.229 -0.0099485718 0.16731746 0.007518645 -260.38098 -26769.173 -26767.454 -22047.105 -0.009818477 0.1651295 0.0074203257 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857833 -2.5315003 -6.8415259) to (4.3857833 2.5315003 6.8415259) with tilt (2.6285548e-08 -1.6990141e-06 -8.9597061e-09) triclinic box = (-4.3857833 -2.5321311 -6.8415259) to (4.3857833 2.5321311 6.8415259) with tilt (2.6285548e-08 -1.6990141e-06 -8.9597061e-09) triclinic box = (-4.3857833 -2.5321311 -6.8432307) to (4.3857833 2.5321311 6.8432307) with tilt (2.6285548e-08 -1.6990141e-06 -8.9597061e-09) triclinic box = (-4.3857833 -2.5321311 -6.8432307) to (4.3857833 2.5321311 6.8432307) with tilt (2.6292098e-08 -1.6990141e-06 -8.9597061e-09) triclinic box = (-4.3857833 -2.5321311 -6.8432307) to (4.3857833 2.5321311 6.8432307) with tilt (2.6292098e-08 -1.6994375e-06 -8.9597061e-09) triclinic box = (-4.3857833 -2.5321311 -6.8432307) to (4.3857833 2.5321311 6.8432307) with tilt (2.6292098e-08 -1.6994375e-06 -8.9619387e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30769934 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022989183 estimated relative force accuracy = 6.9231243e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.034519884 -11.291059 -29085.196 -29083.461 -24070.927 -0.0097611252 0.16581989 0.0016879112 -260.37802 -28704.856 -28703.145 -23756.158 -0.0096334815 0.16365151 0.0016658388 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868759 -2.5321311 -6.8432307) to (4.3868759 2.5321311 6.8432307) with tilt (2.6292098e-08 -1.6994375e-06 -8.9619387e-09) triclinic box = (-4.3868759 -2.5327619 -6.8432307) to (4.3868759 2.5327619 6.8432307) with tilt (2.6292098e-08 -1.6994375e-06 -8.9619387e-09) triclinic box = (-4.3868759 -2.5327619 -6.8449356) to (4.3868759 2.5327619 6.8449356) with tilt (2.6292098e-08 -1.6994375e-06 -8.9619387e-09) triclinic box = (-4.3868759 -2.5327619 -6.8449356) to (4.3868759 2.5327619 6.8449356) with tilt (2.6298649e-08 -1.6994375e-06 -8.9619387e-09) triclinic box = (-4.3868759 -2.5327619 -6.8449356) to (4.3868759 2.5327619 6.8449356) with tilt (2.6298649e-08 -1.6998609e-06 -8.9619387e-09) triclinic box = (-4.3868759 -2.5327619 -6.8449356) to (4.3868759 2.5327619 6.8449356) with tilt (2.6298649e-08 -1.6998609e-06 -8.9641714e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768783 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999716 estimated relative force accuracy = 6.9262961e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.036945572 -11.290921 -31036.335 -31034.603 -25792.329 -0.00969877 0.16228992 -0.002765163 -260.37482 -30630.481 -30628.772 -25455.049 -0.0095719418 0.1601677 -0.0027290037 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879686 -2.5327619 -6.8449356) to (4.3879686 2.5327619 6.8449356) with tilt (2.6298649e-08 -1.6998609e-06 -8.9641714e-09) triclinic box = (-4.3879686 -2.5333927 -6.8449356) to (4.3879686 2.5333927 6.8449356) with tilt (2.6298649e-08 -1.6998609e-06 -8.9641714e-09) triclinic box = (-4.3879686 -2.5333927 -6.8466404) to (4.3879686 2.5333927 6.8466404) with tilt (2.6298649e-08 -1.6998609e-06 -8.9641714e-09) triclinic box = (-4.3879686 -2.5333927 -6.8466404) to (4.3879686 2.5333927 6.8466404) with tilt (2.6305199e-08 -1.6998609e-06 -8.9641714e-09) triclinic box = (-4.3879686 -2.5333927 -6.8466404) to (4.3879686 2.5333927 6.8466404) with tilt (2.6305199e-08 -1.7002843e-06 -8.9641714e-09) triclinic box = (-4.3879686 -2.5333927 -6.8466404) to (4.3879686 2.5333927 6.8466404) with tilt (2.6305199e-08 -1.7002843e-06 -8.9664041e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767631 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010261 estimated relative force accuracy = 6.9294716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.039364767 -11.290781 -32979.048 -32977.343 -27506.309 -0.0034280472 0.16467281 0.0051386687 -260.37161 -32547.79 -32546.107 -27146.616 -0.0033832196 0.16251943 0.0050714717 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890612 -2.5333927 -6.8466404) to (4.3890612 2.5333927 6.8466404) with tilt (2.6305199e-08 -1.7002843e-06 -8.9664041e-09) triclinic box = (-4.3890612 -2.5340236 -6.8466404) to (4.3890612 2.5340236 6.8466404) with tilt (2.6305199e-08 -1.7002843e-06 -8.9664041e-09) triclinic box = (-4.3890612 -2.5340236 -6.8483453) to (4.3890612 2.5340236 6.8483453) with tilt (2.6305199e-08 -1.7002843e-06 -8.9664041e-09) triclinic box = (-4.3890612 -2.5340236 -6.8483453) to (4.3890612 2.5340236 6.8483453) with tilt (2.6311749e-08 -1.7002843e-06 -8.9664041e-09) triclinic box = (-4.3890612 -2.5340236 -6.8483453) to (4.3890612 2.5340236 6.8483453) with tilt (2.6311749e-08 -1.7007076e-06 -8.9664041e-09) triclinic box = (-4.3890612 -2.5340236 -6.8483453) to (4.3890612 2.5340236 6.8483453) with tilt (2.6311749e-08 -1.7007076e-06 -8.9686368e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766479 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020817 estimated relative force accuracy = 6.9326508e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.041777057 -11.290632 -34910.202 -34908.491 -29211.256 -0.0081976198 0.15167108 0.00094516588 -260.36815 -34453.691 -34452.002 -28829.268 -0.0080904217 0.14968771 0.0009328062 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901538 -2.5340236 -6.8483453) to (4.3901538 2.5340236 6.8483453) with tilt (2.6311749e-08 -1.7007076e-06 -8.9686368e-09) triclinic box = (-4.3901538 -2.5346544 -6.8483453) to (4.3901538 2.5346544 6.8483453) with tilt (2.6311749e-08 -1.7007076e-06 -8.9686368e-09) triclinic box = (-4.3901538 -2.5346544 -6.8500501) to (4.3901538 2.5346544 6.8500501) with tilt (2.6311749e-08 -1.7007076e-06 -8.9686368e-09) triclinic box = (-4.3901538 -2.5346544 -6.8500501) to (4.3901538 2.5346544 6.8500501) with tilt (2.6318299e-08 -1.7007076e-06 -8.9686368e-09) triclinic box = (-4.3901538 -2.5346544 -6.8500501) to (4.3901538 2.5346544 6.8500501) with tilt (2.6318299e-08 -1.701131e-06 -8.9686368e-09) triclinic box = (-4.3901538 -2.5346544 -6.8500501) to (4.3901538 2.5346544 6.8500501) with tilt (2.6318299e-08 -1.701131e-06 -8.9708694e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765327 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023031387 estimated relative force accuracy = 6.9358337e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.044176007 -11.290468 -36831.017 -36829.298 -30907.022 -0.0036940995 0.15287903 0.0081584833 -260.36437 -36349.387 -36347.691 -30502.859 -0.0036457927 0.15087987 0.008051797 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912464 -2.5346544 -6.8500501) to (4.3912464 2.5346544 6.8500501) with tilt (2.6318299e-08 -1.701131e-06 -8.9708694e-09) triclinic box = (-4.3912464 -2.5352852 -6.8500501) to (4.3912464 2.5352852 6.8500501) with tilt (2.6318299e-08 -1.701131e-06 -8.9708694e-09) triclinic box = (-4.3912464 -2.5352852 -6.851755) to (4.3912464 2.5352852 6.851755) with tilt (2.6318299e-08 -1.701131e-06 -8.9708694e-09) triclinic box = (-4.3912464 -2.5352852 -6.851755) to (4.3912464 2.5352852 6.851755) with tilt (2.6324849e-08 -1.701131e-06 -8.9708694e-09) triclinic box = (-4.3912464 -2.5352852 -6.851755) to (4.3912464 2.5352852 6.851755) with tilt (2.6324849e-08 -1.7015544e-06 -8.9708694e-09) triclinic box = (-4.3912464 -2.5352852 -6.851755) to (4.3912464 2.5352852 6.851755) with tilt (2.6324849e-08 -1.7015544e-06 -8.9731021e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764176 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041968 estimated relative force accuracy = 6.9390203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.046560362 -11.290301 -38743.359 -38741.64 -32593.984 -0.0076281696 0.14574763 0.0023550757 -260.36053 -38236.723 -38235.026 -32167.761 -0.0075284181 0.14384173 0.002324279 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.392339 -2.5352852 -6.851755) to (4.392339 2.5352852 6.851755) with tilt (2.6324849e-08 -1.7015544e-06 -8.9731021e-09) triclinic box = (-4.392339 -2.535916 -6.851755) to (4.392339 2.535916 6.851755) with tilt (2.6324849e-08 -1.7015544e-06 -8.9731021e-09) triclinic box = (-4.392339 -2.535916 -6.8534598) to (4.392339 2.535916 6.8534598) with tilt (2.6324849e-08 -1.7015544e-06 -8.9731021e-09) triclinic box = (-4.392339 -2.535916 -6.8534598) to (4.392339 2.535916 6.8534598) with tilt (2.6331399e-08 -1.7015544e-06 -8.9731021e-09) triclinic box = (-4.392339 -2.535916 -6.8534598) to (4.392339 2.535916 6.8534598) with tilt (2.6331399e-08 -1.7019778e-06 -8.9731021e-09) triclinic box = (-4.392339 -2.535916 -6.8534598) to (4.392339 2.535916 6.8534598) with tilt (2.6331399e-08 -1.7019778e-06 -8.9753348e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763024 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052562 estimated relative force accuracy = 6.9422105e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 459 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0.048944031 -11.290121 -40644.873 -40643.147 -34271.452 -0.012503179 0.1472892 0.0081703809 -260.35637 -40113.37 -40111.667 -33823.293 -0.012339678 0.14536314 0.008063539 Loop time of 6.02e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 116.40702495904587011 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704866 -2.535916 -6.8534598) to (4.3704866 2.535916 6.8534598) with tilt (2.6331399e-08 -1.7019778e-06 -8.9753348e-09) triclinic box = (-4.3704866 -2.5232995 -6.8534598) to (4.3704866 2.5232995 6.8534598) with tilt (2.6331399e-08 -1.7019778e-06 -8.9753348e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6331399e-08 -1.7019778e-06 -8.9753348e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.7019778e-06 -8.9753348e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9753348e-09) triclinic box = (-4.3704866 -2.5232995 -6.819363) to (4.3704866 2.5232995 6.819363) with tilt (2.6200397e-08 -1.6935102e-06 -8.9306814e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786068 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022843018 estimated relative force accuracy = 6.8791072e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 459 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 459 0 -11.292 -682.07007 -680.29644 1008.5182 -0.0084225695 0.1831571 0.00074158081 -260.3997 -673.15082 -671.40038 995.33013 -0.0083124299 0.18076201 0.00073188335 462 0 -11.292 -672.44072 -670.66498 1002.3549 -7.7499743e-05 0.18601856 0.0030780313 -260.39971 -663.6474 -661.89487 989.24734 -7.64863e-05 0.18358604 0.0030377807 Loop time of 0.0655841 on 1 procs for 3 steps with 60 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 = -260.39970453757 -260.399706398934 -260.399706398934 Force two-norm initial, final = 12.077197 11.957217 Force max component initial, final = 8.733239 8.6798284 Final line search alpha, max atom move = 2.8127356e-09 2.4414062e-08 Iterations, force evaluations = 3 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020847 | 0.020847 | 0.020847 | 0.0 | 31.79 Bond | 6.838e-06 | 6.838e-06 | 6.838e-06 | 0.0 | 0.01 Kspace | 0.015312 | 0.015312 | 0.015312 | 0.0 | 23.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00049083 | 0.00049083 | 0.00049083 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.117e-05 | 1.117e-05 | 1.117e-05 | 0.0 | 0.02 Other | | 0.02892 | | | 44.09 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842973 estimated relative force accuracy = 6.8790934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 462 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 462 0.0020771075 -11.292 -672.44075 -670.66501 1002.3547 -7.7501557e-05 0.18601864 0.0030780182 -260.39971 -663.64742 -661.8949 989.24713 -7.648809e-05 0.18358612 0.0030377677 479 0.0020190214 -11.292 -674.97978 -673.21641 1004.3087 -0.008161844 0.18702567 0.0009443106 -260.39971 -666.15325 -664.41294 991.17558 -0.0080551138 0.18457999 0.0009319621 Loop time of 0.0229678 on 1 procs for 17 steps with 60 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 = -260.399706399102 -260.399704993028 -260.399706428884 Force two-norm initial, final = 0.2378722 0.2300455 Force max component initial, final = 0.047899237 0.04655974 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 17 18 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013006 | 0.013006 | 0.013006 | 0.0 | 56.63 Bond | 5.23e-06 | 5.23e-06 | 5.23e-06 | 0.0 | 0.02 Kspace | 0.0095757 | 0.0095757 | 0.0095757 | 0.0 | 41.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002994 | 0.0002994 | 0.0002994 | 0.0 | 1.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.122e-05 | | | 0.35 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 23 =========================== Changing box ... triclinic box = (-4.3486244 -2.5232939 -6.8193856) to (4.3486244 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3486244 -2.5106774 -6.8193856) to (4.3486244 2.5106774 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3486244 -2.5106774 -6.7852887) to (4.3486244 2.5106774 6.7852887) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3486244 -2.5106774 -6.7852887) to (4.3486244 2.5106774 6.7852887) with tilt (2.5654496e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3486244 -2.5106774 -6.7852887) to (4.3486244 2.5106774 6.7852887) with tilt (2.5654496e-08 -1.6816717e-06 -8.9267489e-09) triclinic box = (-4.3486244 -2.5106774 -6.7852887) to (4.3486244 2.5106774 6.7852887) with tilt (2.5654496e-08 -1.6816717e-06 -8.8821152e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30809142 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022638358 estimated relative force accuracy = 6.8174741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.054415984 -11.290071 43636.37 43638.2 40129.072 -0.0096574387 0.23727597 -0.0017978504 -260.35522 43065.749 43067.555 39604.315 -0.0095311509 0.23417317 -0.0017743404 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.349717 -2.5106774 -6.7852887) to (4.349717 2.5106774 6.7852887) with tilt (2.5654496e-08 -1.6816717e-06 -8.8821152e-09) triclinic box = (-4.349717 -2.5113082 -6.7852887) to (4.349717 2.5113082 6.7852887) with tilt (2.5654496e-08 -1.6816717e-06 -8.8821152e-09) triclinic box = (-4.349717 -2.5113082 -6.7869935) to (4.349717 2.5113082 6.7869935) with tilt (2.5654496e-08 -1.6816717e-06 -8.8821152e-09) triclinic box = (-4.349717 -2.5113082 -6.7869935) to (4.349717 2.5113082 6.7869935) with tilt (2.5660942e-08 -1.6816717e-06 -8.8821152e-09) triclinic box = (-4.349717 -2.5113082 -6.7869935) to (4.349717 2.5113082 6.7869935) with tilt (2.5660942e-08 -1.6820943e-06 -8.8821152e-09) triclinic box = (-4.349717 -2.5113082 -6.7869935) to (4.349717 2.5113082 6.7869935) with tilt (2.5660942e-08 -1.6820943e-06 -8.8843469e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30807988 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022648471 estimated relative force accuracy = 6.8205197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.051617347 -11.290266 41310.596 41312.409 38076.251 -0.0058473727 0.23130681 -0.00225915 -260.35971 40770.388 40772.177 37578.338 -0.0057709081 0.22828207 -0.0022296077 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35376 ave 35376 max 35376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35376 Ave neighs/atom = 589.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3508097 -2.5113082 -6.7869935) to (4.3508097 2.5113082 6.7869935) with tilt (2.5660942e-08 -1.6820943e-06 -8.8843469e-09) triclinic box = (-4.3508097 -2.5119391 -6.7869935) to (4.3508097 2.5119391 6.7869935) with tilt (2.5660942e-08 -1.6820943e-06 -8.8843469e-09) triclinic box = (-4.3508097 -2.5119391 -6.7886984) to (4.3508097 2.5119391 6.7886984) with tilt (2.5660942e-08 -1.6820943e-06 -8.8843469e-09) triclinic box = (-4.3508097 -2.5119391 -6.7886984) to (4.3508097 2.5119391 6.7886984) with tilt (2.5667388e-08 -1.6820943e-06 -8.8843469e-09) triclinic box = (-4.3508097 -2.5119391 -6.7886984) to (4.3508097 2.5119391 6.7886984) with tilt (2.5667388e-08 -1.6825168e-06 -8.8843469e-09) triclinic box = (-4.3508097 -2.5119391 -6.7886984) to (4.3508097 2.5119391 6.7886984) with tilt (2.5667388e-08 -1.6825168e-06 -8.8865785e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30806834 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022658596 estimated relative force accuracy = 6.823569e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.048836519 -11.290442 38997.712 38999.548 36034.241 -0.0063161049 0.23065138 0.0031202717 -260.36379 38487.749 38489.561 35563.031 -0.0062335109 0.22763522 0.0030794688 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3519023 -2.5119391 -6.7886984) to (4.3519023 2.5119391 6.7886984) with tilt (2.5667388e-08 -1.6825168e-06 -8.8865785e-09) triclinic box = (-4.3519023 -2.5125699 -6.7886984) to (4.3519023 2.5125699 6.7886984) with tilt (2.5667388e-08 -1.6825168e-06 -8.8865785e-09) triclinic box = (-4.3519023 -2.5125699 -6.7904032) to (4.3519023 2.5125699 6.7904032) with tilt (2.5667388e-08 -1.6825168e-06 -8.8865785e-09) triclinic box = (-4.3519023 -2.5125699 -6.7904032) to (4.3519023 2.5125699 6.7904032) with tilt (2.5673834e-08 -1.6825168e-06 -8.8865785e-09) triclinic box = (-4.3519023 -2.5125699 -6.7904032) to (4.3519023 2.5125699 6.7904032) with tilt (2.5673834e-08 -1.6829393e-06 -8.8865785e-09) triclinic box = (-4.3519023 -2.5125699 -6.7904032) to (4.3519023 2.5125699 6.7904032) with tilt (2.5673834e-08 -1.6829393e-06 -8.8888102e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3080568 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022668734 estimated relative force accuracy = 6.826622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.046057924 -11.290614 36695.937 36697.758 34001.204 -0.0071394338 0.22767955 -0.01118172 -260.36775 36216.074 36217.871 33556.579 -0.0070460733 0.22470224 -0.0110355 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3529949 -2.5125699 -6.7904032) to (4.3529949 2.5125699 6.7904032) with tilt (2.5673834e-08 -1.6829393e-06 -8.8888102e-09) triclinic box = (-4.3529949 -2.5132007 -6.7904032) to (4.3529949 2.5132007 6.7904032) with tilt (2.5673834e-08 -1.6829393e-06 -8.8888102e-09) triclinic box = (-4.3529949 -2.5132007 -6.7921081) to (4.3529949 2.5132007 6.7921081) with tilt (2.5673834e-08 -1.6829393e-06 -8.8888102e-09) triclinic box = (-4.3529949 -2.5132007 -6.7921081) to (4.3529949 2.5132007 6.7921081) with tilt (2.5680279e-08 -1.6829393e-06 -8.8888102e-09) triclinic box = (-4.3529949 -2.5132007 -6.7921081) to (4.3529949 2.5132007 6.7921081) with tilt (2.5680279e-08 -1.6833619e-06 -8.8888102e-09) triclinic box = (-4.3529949 -2.5132007 -6.7921081) to (4.3529949 2.5132007 6.7921081) with tilt (2.5680279e-08 -1.6833619e-06 -8.8910419e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30804526 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022678885 estimated relative force accuracy = 6.8296788e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.043290976 -11.29078 34405.716 34407.533 31979.541 -0.0051543008 0.22563202 -0.0018409133 -260.37157 33955.801 33957.595 31561.353 -0.0050868994 0.22268149 -0.0018168401 Loop time of 6.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3540875 -2.5132007 -6.7921081) to (4.3540875 2.5132007 6.7921081) with tilt (2.5680279e-08 -1.6833619e-06 -8.8910419e-09) triclinic box = (-4.3540875 -2.5138315 -6.7921081) to (4.3540875 2.5138315 6.7921081) with tilt (2.5680279e-08 -1.6833619e-06 -8.8910419e-09) triclinic box = (-4.3540875 -2.5138315 -6.7938129) to (4.3540875 2.5138315 6.7938129) with tilt (2.5680279e-08 -1.6833619e-06 -8.8910419e-09) triclinic box = (-4.3540875 -2.5138315 -6.7938129) to (4.3540875 2.5138315 6.7938129) with tilt (2.5686725e-08 -1.6833619e-06 -8.8910419e-09) triclinic box = (-4.3540875 -2.5138315 -6.7938129) to (4.3540875 2.5138315 6.7938129) with tilt (2.5686725e-08 -1.6837844e-06 -8.8910419e-09) triclinic box = (-4.3540875 -2.5138315 -6.7938129) to (4.3540875 2.5138315 6.7938129) with tilt (2.5686725e-08 -1.6837844e-06 -8.8932736e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30803372 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022689048 estimated relative force accuracy = 6.8327393e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.040540158 -11.29093 32127.389 32129.23 29968.575 -0.00051499946 0.22289706 0.0035281128 -260.37503 31707.267 31709.085 29576.684 -0.00050826495 0.2199823 0.0034819766 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3551801 -2.5138315 -6.7938129) to (4.3551801 2.5138315 6.7938129) with tilt (2.5686725e-08 -1.6837844e-06 -8.8932736e-09) triclinic box = (-4.3551801 -2.5144624 -6.7938129) to (4.3551801 2.5144624 6.7938129) with tilt (2.5686725e-08 -1.6837844e-06 -8.8932736e-09) triclinic box = (-4.3551801 -2.5144624 -6.7955178) to (4.3551801 2.5144624 6.7955178) with tilt (2.5686725e-08 -1.6837844e-06 -8.8932736e-09) triclinic box = (-4.3551801 -2.5144624 -6.7955178) to (4.3551801 2.5144624 6.7955178) with tilt (2.5693171e-08 -1.6837844e-06 -8.8932736e-09) triclinic box = (-4.3551801 -2.5144624 -6.7955178) to (4.3551801 2.5144624 6.7955178) with tilt (2.5693171e-08 -1.6842069e-06 -8.8932736e-09) triclinic box = (-4.3551801 -2.5144624 -6.7955178) to (4.3551801 2.5144624 6.7955178) with tilt (2.5693171e-08 -1.6842069e-06 -8.8955053e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30802218 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022699223 estimated relative force accuracy = 6.8358035e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.037799571 -11.29107 29860.65 29862.48 27966.548 -0.0054977674 0.22402474 -0.0049926476 -260.37827 29470.17 29471.976 27600.837 -0.0054258746 0.22109522 -0.0049273601 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3562727 -2.5144624 -6.7955178) to (4.3562727 2.5144624 6.7955178) with tilt (2.5693171e-08 -1.6842069e-06 -8.8955053e-09) triclinic box = (-4.3562727 -2.5150932 -6.7955178) to (4.3562727 2.5150932 6.7955178) with tilt (2.5693171e-08 -1.6842069e-06 -8.8955053e-09) triclinic box = (-4.3562727 -2.5150932 -6.7972226) to (4.3562727 2.5150932 6.7972226) with tilt (2.5693171e-08 -1.6842069e-06 -8.8955053e-09) triclinic box = (-4.3562727 -2.5150932 -6.7972226) to (4.3562727 2.5150932 6.7972226) with tilt (2.5699617e-08 -1.6842069e-06 -8.8955053e-09) triclinic box = (-4.3562727 -2.5150932 -6.7972226) to (4.3562727 2.5150932 6.7972226) with tilt (2.5699617e-08 -1.6846295e-06 -8.8955053e-09) triclinic box = (-4.3562727 -2.5150932 -6.7972226) to (4.3562727 2.5150932 6.7972226) with tilt (2.5699617e-08 -1.6846295e-06 -8.897737e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30801065 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002270941 estimated relative force accuracy = 6.8388715e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.035067462 -11.291202 27605.908 27607.713 25976.11 8.3746523e-05 0.22306595 0.002118962 -260.3813 27244.913 27246.694 25636.428 8.2651392e-05 0.22014898 0.0020912529 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3573654 -2.5150932 -6.7972226) to (4.3573654 2.5150932 6.7972226) with tilt (2.5699617e-08 -1.6846295e-06 -8.897737e-09) triclinic box = (-4.3573654 -2.515724 -6.7972226) to (4.3573654 2.515724 6.7972226) with tilt (2.5699617e-08 -1.6846295e-06 -8.897737e-09) triclinic box = (-4.3573654 -2.515724 -6.7989275) to (4.3573654 2.515724 6.7989275) with tilt (2.5699617e-08 -1.6846295e-06 -8.897737e-09) triclinic box = (-4.3573654 -2.515724 -6.7989275) to (4.3573654 2.515724 6.7989275) with tilt (2.5706063e-08 -1.6846295e-06 -8.897737e-09) triclinic box = (-4.3573654 -2.515724 -6.7989275) to (4.3573654 2.515724 6.7989275) with tilt (2.5706063e-08 -1.685052e-06 -8.897737e-09) triclinic box = (-4.3573654 -2.515724 -6.7989275) to (4.3573654 2.515724 6.7989275) with tilt (2.5706063e-08 -1.685052e-06 -8.8999687e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30799911 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002271961 estimated relative force accuracy = 6.8419431e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.032346459 -11.291318 25364.708 25366.511 23995.789 -0.010836331 0.2169578 0.0033249458 -260.38399 25033.02 25034.8 23682.003 -0.010694628 0.2141207 0.0032814664 Loop time of 6.51e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.358458 -2.515724 -6.7989275) to (4.358458 2.515724 6.7989275) with tilt (2.5706063e-08 -1.685052e-06 -8.8999687e-09) triclinic box = (-4.358458 -2.5163548 -6.7989275) to (4.358458 2.5163548 6.7989275) with tilt (2.5706063e-08 -1.685052e-06 -8.8999687e-09) triclinic box = (-4.358458 -2.5163548 -6.8006323) to (4.358458 2.5163548 6.8006323) with tilt (2.5706063e-08 -1.685052e-06 -8.8999687e-09) triclinic box = (-4.358458 -2.5163548 -6.8006323) to (4.358458 2.5163548 6.8006323) with tilt (2.5712509e-08 -1.685052e-06 -8.8999687e-09) triclinic box = (-4.358458 -2.5163548 -6.8006323) to (4.358458 2.5163548 6.8006323) with tilt (2.5712509e-08 -1.6854745e-06 -8.8999687e-09) triclinic box = (-4.358458 -2.5163548 -6.8006323) to (4.358458 2.5163548 6.8006323) with tilt (2.5712509e-08 -1.6854745e-06 -8.9022004e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30798757 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022729823 estimated relative force accuracy = 6.8450185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.029641431 -11.291429 23132.56 23134.358 22025.231 -0.0091522951 0.21717088 0.0025811767 -260.38654 22830.062 22831.836 21737.213 -0.009032613 0.214331 0.0025474234 Loop time of 7.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35304 ave 35304 max 35304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35304 Ave neighs/atom = 588.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3595506 -2.5163548 -6.8006323) to (4.3595506 2.5163548 6.8006323) with tilt (2.5712509e-08 -1.6854745e-06 -8.9022004e-09) triclinic box = (-4.3595506 -2.5169856 -6.8006323) to (4.3595506 2.5169856 6.8006323) with tilt (2.5712509e-08 -1.6854745e-06 -8.9022004e-09) triclinic box = (-4.3595506 -2.5169856 -6.8023372) to (4.3595506 2.5169856 6.8023372) with tilt (2.5712509e-08 -1.6854745e-06 -8.9022004e-09) triclinic box = (-4.3595506 -2.5169856 -6.8023372) to (4.3595506 2.5169856 6.8023372) with tilt (2.5718954e-08 -1.6854745e-06 -8.9022004e-09) triclinic box = (-4.3595506 -2.5169856 -6.8023372) to (4.3595506 2.5169856 6.8023372) with tilt (2.5718954e-08 -1.6858971e-06 -8.9022004e-09) triclinic box = (-4.3595506 -2.5169856 -6.8023372) to (4.3595506 2.5169856 6.8023372) with tilt (2.5718954e-08 -1.6858971e-06 -8.904432e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30797604 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022740047 estimated relative force accuracy = 6.8480977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.026946935 -11.291525 20912.061 20913.881 20064.517 -0.010637732 0.20723447 -0.0057755068 -260.38876 20638.6 20640.395 19802.138 -0.010498625 0.20452452 -0.005699982 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3606432 -2.5169856 -6.8023372) to (4.3606432 2.5169856 6.8023372) with tilt (2.5718954e-08 -1.6858971e-06 -8.904432e-09) triclinic box = (-4.3606432 -2.5176165 -6.8023372) to (4.3606432 2.5176165 6.8023372) with tilt (2.5718954e-08 -1.6858971e-06 -8.904432e-09) triclinic box = (-4.3606432 -2.5176165 -6.804042) to (4.3606432 2.5176165 6.804042) with tilt (2.5718954e-08 -1.6858971e-06 -8.904432e-09) triclinic box = (-4.3606432 -2.5176165 -6.804042) to (4.3606432 2.5176165 6.804042) with tilt (2.57254e-08 -1.6858971e-06 -8.904432e-09) triclinic box = (-4.3606432 -2.5176165 -6.804042) to (4.3606432 2.5176165 6.804042) with tilt (2.57254e-08 -1.6863196e-06 -8.904432e-09) triclinic box = (-4.3606432 -2.5176165 -6.804042) to (4.3606432 2.5176165 6.804042) with tilt (2.57254e-08 -1.6863196e-06 -8.9066637e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3079645 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022750284 estimated relative force accuracy = 6.8511805e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.024263579 -11.291618 18704.203 18706.012 18116.54 -0.0041956824 0.20850418 0.0018040693 -260.3909 18459.613 18461.398 17879.635 -0.0041408166 0.20577762 0.001780478 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35232 ave 35232 max 35232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35232 Ave neighs/atom = 587.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3617358 -2.5176165 -6.804042) to (4.3617358 2.5176165 6.804042) with tilt (2.57254e-08 -1.6863196e-06 -8.9066637e-09) triclinic box = (-4.3617358 -2.5182473 -6.804042) to (4.3617358 2.5182473 6.804042) with tilt (2.57254e-08 -1.6863196e-06 -8.9066637e-09) triclinic box = (-4.3617358 -2.5182473 -6.8057468) to (4.3617358 2.5182473 6.8057468) with tilt (2.57254e-08 -1.6863196e-06 -8.9066637e-09) triclinic box = (-4.3617358 -2.5182473 -6.8057468) to (4.3617358 2.5182473 6.8057468) with tilt (2.5731846e-08 -1.6863196e-06 -8.9066637e-09) triclinic box = (-4.3617358 -2.5182473 -6.8057468) to (4.3617358 2.5182473 6.8057468) with tilt (2.5731846e-08 -1.6867421e-06 -8.9066637e-09) triclinic box = (-4.3617358 -2.5182473 -6.8057468) to (4.3617358 2.5182473 6.8057468) with tilt (2.5731846e-08 -1.6867421e-06 -8.9088954e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30795297 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022760534 estimated relative force accuracy = 6.8542671e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.021590282 -11.2917 16506.304 16508.11 16175.787 -0.002143702 0.2112626 0.0082812527 -260.3928 16290.456 16292.238 15964.261 -0.0021156694 0.20849997 0.0081729609 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35160 ave 35160 max 35160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35160 Ave neighs/atom = 586 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3628285 -2.5182473 -6.8057468) to (4.3628285 2.5182473 6.8057468) with tilt (2.5731846e-08 -1.6867421e-06 -8.9088954e-09) triclinic box = (-4.3628285 -2.5188781 -6.8057468) to (4.3628285 2.5188781 6.8057468) with tilt (2.5731846e-08 -1.6867421e-06 -8.9088954e-09) triclinic box = (-4.3628285 -2.5188781 -6.8074517) to (4.3628285 2.5188781 6.8074517) with tilt (2.5731846e-08 -1.6867421e-06 -8.9088954e-09) triclinic box = (-4.3628285 -2.5188781 -6.8074517) to (4.3628285 2.5188781 6.8074517) with tilt (2.5738292e-08 -1.6867421e-06 -8.9088954e-09) triclinic box = (-4.3628285 -2.5188781 -6.8074517) to (4.3628285 2.5188781 6.8074517) with tilt (2.5738292e-08 -1.6871646e-06 -8.9088954e-09) triclinic box = (-4.3628285 -2.5188781 -6.8074517) to (4.3628285 2.5188781 6.8074517) with tilt (2.5738292e-08 -1.6871646e-06 -8.9111271e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30794143 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022770795 estimated relative force accuracy = 6.8573574e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.018932693 -11.291767 14321.973 14323.766 14245.474 -0.0041747637 0.2076332 -0.0023653023 -260.39433 14134.688 14136.458 14059.19 -0.0041201714 0.20491804 -0.0023343718 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3639211 -2.5188781 -6.8074517) to (4.3639211 2.5188781 6.8074517) with tilt (2.5738292e-08 -1.6871646e-06 -8.9111271e-09) triclinic box = (-4.3639211 -2.5195089 -6.8074517) to (4.3639211 2.5195089 6.8074517) with tilt (2.5738292e-08 -1.6871646e-06 -8.9111271e-09) triclinic box = (-4.3639211 -2.5195089 -6.8091565) to (4.3639211 2.5195089 6.8091565) with tilt (2.5738292e-08 -1.6871646e-06 -8.9111271e-09) triclinic box = (-4.3639211 -2.5195089 -6.8091565) to (4.3639211 2.5195089 6.8091565) with tilt (2.5744738e-08 -1.6871646e-06 -8.9111271e-09) triclinic box = (-4.3639211 -2.5195089 -6.8091565) to (4.3639211 2.5195089 6.8091565) with tilt (2.5744738e-08 -1.6875872e-06 -8.9111271e-09) triclinic box = (-4.3639211 -2.5195089 -6.8091565) to (4.3639211 2.5195089 6.8091565) with tilt (2.5744738e-08 -1.6875872e-06 -8.9133588e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3079299 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022781069 estimated relative force accuracy = 6.8604514e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.016279883 -11.291825 12146.585 12148.37 12325.127 -0.00038582087 0.19836451 0.0084912972 -260.39567 11987.748 11989.509 12163.955 -0.00038077559 0.19577055 0.0083802587 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3650137 -2.5195089 -6.8091565) to (4.3650137 2.5195089 6.8091565) with tilt (2.5744738e-08 -1.6875872e-06 -8.9133588e-09) triclinic box = (-4.3650137 -2.5201398 -6.8091565) to (4.3650137 2.5201398 6.8091565) with tilt (2.5744738e-08 -1.6875872e-06 -8.9133588e-09) triclinic box = (-4.3650137 -2.5201398 -6.8108614) to (4.3650137 2.5201398 6.8108614) with tilt (2.5744738e-08 -1.6875872e-06 -8.9133588e-09) triclinic box = (-4.3650137 -2.5201398 -6.8108614) to (4.3650137 2.5201398 6.8108614) with tilt (2.5751184e-08 -1.6875872e-06 -8.9133588e-09) triclinic box = (-4.3650137 -2.5201398 -6.8108614) to (4.3650137 2.5201398 6.8108614) with tilt (2.5751184e-08 -1.6880097e-06 -8.9133588e-09) triclinic box = (-4.3650137 -2.5201398 -6.8108614) to (4.3650137 2.5201398 6.8108614) with tilt (2.5751184e-08 -1.6880097e-06 -8.9155905e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30791837 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022791356 estimated relative force accuracy = 6.8635491e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.013640053 -11.291884 9981.898 9983.6995 10414.018 -0.0046316679 0.19929891 -0.00088300975 -260.39704 9851.3673 9853.1453 10277.836 -0.0045711008 0.19669273 -0.00087146287 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3661063 -2.5201398 -6.8108614) to (4.3661063 2.5201398 6.8108614) with tilt (2.5751184e-08 -1.6880097e-06 -8.9155905e-09) triclinic box = (-4.3661063 -2.5207706 -6.8108614) to (4.3661063 2.5207706 6.8108614) with tilt (2.5751184e-08 -1.6880097e-06 -8.9155905e-09) triclinic box = (-4.3661063 -2.5207706 -6.8125662) to (4.3661063 2.5207706 6.8125662) with tilt (2.5751184e-08 -1.6880097e-06 -8.9155905e-09) triclinic box = (-4.3661063 -2.5207706 -6.8125662) to (4.3661063 2.5207706 6.8125662) with tilt (2.575763e-08 -1.6880097e-06 -8.9155905e-09) triclinic box = (-4.3661063 -2.5207706 -6.8125662) to (4.3661063 2.5207706 6.8125662) with tilt (2.575763e-08 -1.6884322e-06 -8.9155905e-09) triclinic box = (-4.3661063 -2.5207706 -6.8125662) to (4.3661063 2.5207706 6.8125662) with tilt (2.575763e-08 -1.6884322e-06 -8.9178222e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30790684 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022801654 estimated relative force accuracy = 6.8666505e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.011007899 -11.291922 7829.3863 7831.1728 8513.1994 -0.0024321357 0.20005707 -0.00032014079 -260.39791 7727.0035 7728.7667 8401.8746 -0.0024003313 0.19744098 -0.00031595439 Loop time of 5.41e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3671989 -2.5207706 -6.8125662) to (4.3671989 2.5207706 6.8125662) with tilt (2.575763e-08 -1.6884322e-06 -8.9178222e-09) triclinic box = (-4.3671989 -2.5214014 -6.8125662) to (4.3671989 2.5214014 6.8125662) with tilt (2.575763e-08 -1.6884322e-06 -8.9178222e-09) triclinic box = (-4.3671989 -2.5214014 -6.8142711) to (4.3671989 2.5214014 6.8142711) with tilt (2.575763e-08 -1.6884322e-06 -8.9178222e-09) triclinic box = (-4.3671989 -2.5214014 -6.8142711) to (4.3671989 2.5214014 6.8142711) with tilt (2.5764075e-08 -1.6884322e-06 -8.9178222e-09) triclinic box = (-4.3671989 -2.5214014 -6.8142711) to (4.3671989 2.5214014 6.8142711) with tilt (2.5764075e-08 -1.6888548e-06 -8.9178222e-09) triclinic box = (-4.3671989 -2.5214014 -6.8142711) to (4.3671989 2.5214014 6.8142711) with tilt (2.5764075e-08 -1.6888548e-06 -8.9200539e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30789531 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022811966 estimated relative force accuracy = 6.8697557e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0083922111 -11.291956 5685.8768 5687.6549 6619.8168 -0.0012379702 0.18870846 0.0013495906 -260.3987 5611.5241 5613.2789 6533.2512 -0.0012217816 0.18624077 0.0013319424 Loop time of 6.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3682916 -2.5214014 -6.8142711) to (4.3682916 2.5214014 6.8142711) with tilt (2.5764075e-08 -1.6888548e-06 -8.9200539e-09) triclinic box = (-4.3682916 -2.5220322 -6.8142711) to (4.3682916 2.5220322 6.8142711) with tilt (2.5764075e-08 -1.6888548e-06 -8.9200539e-09) triclinic box = (-4.3682916 -2.5220322 -6.8159759) to (4.3682916 2.5220322 6.8159759) with tilt (2.5764075e-08 -1.6888548e-06 -8.9200539e-09) triclinic box = (-4.3682916 -2.5220322 -6.8159759) to (4.3682916 2.5220322 6.8159759) with tilt (2.5770521e-08 -1.6888548e-06 -8.9200539e-09) triclinic box = (-4.3682916 -2.5220322 -6.8159759) to (4.3682916 2.5220322 6.8159759) with tilt (2.5770521e-08 -1.6892773e-06 -8.9200539e-09) triclinic box = (-4.3682916 -2.5220322 -6.8159759) to (4.3682916 2.5220322 6.8159759) with tilt (2.5770521e-08 -1.6892773e-06 -8.9222855e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30788377 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022822289 estimated relative force accuracy = 6.8728645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0057835385 -11.291981 3554.9811 3556.7351 4737.8308 -0.0078437561 0.18699505 -0.0017503686 -260.39927 3508.4935 3510.2247 4675.8754 -0.0077411854 0.18454977 -0.0017274795 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35088 ave 35088 max 35088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35088 Ave neighs/atom = 584.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3693842 -2.5220322 -6.8159759) to (4.3693842 2.5220322 6.8159759) with tilt (2.5770521e-08 -1.6892773e-06 -8.9222855e-09) triclinic box = (-4.3693842 -2.5226631 -6.8159759) to (4.3693842 2.5226631 6.8159759) with tilt (2.5770521e-08 -1.6892773e-06 -8.9222855e-09) triclinic box = (-4.3693842 -2.5226631 -6.8176808) to (4.3693842 2.5226631 6.8176808) with tilt (2.5770521e-08 -1.6892773e-06 -8.9222855e-09) triclinic box = (-4.3693842 -2.5226631 -6.8176808) to (4.3693842 2.5226631 6.8176808) with tilt (2.5776967e-08 -1.6892773e-06 -8.9222855e-09) triclinic box = (-4.3693842 -2.5226631 -6.8176808) to (4.3693842 2.5226631 6.8176808) with tilt (2.5776967e-08 -1.6896998e-06 -8.9222855e-09) triclinic box = (-4.3693842 -2.5226631 -6.8176808) to (4.3693842 2.5226631 6.8176808) with tilt (2.5776967e-08 -1.6896998e-06 -8.9245172e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30787224 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022832625 estimated relative force accuracy = 6.8759771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0035552585 -11.291996 1435.3204 1437.0784 2866.1692 -0.00076099047 0.19757775 -0.0019092667 -260.39961 1416.5511 1418.2861 2828.689 -0.0007510392 0.19499407 -0.0018842998 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3704768 -2.5226631 -6.8176808) to (4.3704768 2.5226631 6.8176808) with tilt (2.5776967e-08 -1.6896998e-06 -8.9245172e-09) triclinic box = (-4.3704768 -2.5232939 -6.8176808) to (4.3704768 2.5232939 6.8176808) with tilt (2.5776967e-08 -1.6896998e-06 -8.9245172e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5776967e-08 -1.6896998e-06 -8.9245172e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6896998e-06 -8.9245172e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9245172e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842973 estimated relative force accuracy = 6.8790934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0020190214 -11.292 -674.97978 -673.21641 1004.3087 -0.0081618376 0.18702567 0.00094430947 -260.39971 -666.15325 -664.41294 991.17558 -0.0080551075 0.18457999 0.00093196099 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3715694 -2.5232939 -6.8193856) to (4.3715694 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3715694 -2.5239247 -6.8193856) to (4.3715694 2.5239247 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3715694 -2.5239247 -6.8210905) to (4.3715694 2.5239247 6.8210905) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3715694 -2.5239247 -6.8210905) to (4.3715694 2.5239247 6.8210905) with tilt (2.5789859e-08 -1.6901224e-06 -8.9267489e-09) triclinic box = (-4.3715694 -2.5239247 -6.8210905) to (4.3715694 2.5239247 6.8210905) with tilt (2.5789859e-08 -1.6905449e-06 -8.9267489e-09) triclinic box = (-4.3715694 -2.5239247 -6.8210905) to (4.3715694 2.5239247 6.8210905) with tilt (2.5789859e-08 -1.6905449e-06 -8.9289806e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30784919 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022853333 estimated relative force accuracy = 6.8822134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0019956374 -11.291988 -2772.7923 -2771.008 -847.43083 -0.0066961543 0.19224224 0.0040882834 -260.39943 -2736.5332 -2734.7723 -836.3492 -0.0066085905 0.18972834 0.004034822 Loop time of 6.61e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.372662 -2.5239247 -6.8210905) to (4.372662 2.5239247 6.8210905) with tilt (2.5789859e-08 -1.6905449e-06 -8.9289806e-09) triclinic box = (-4.372662 -2.5245555 -6.8210905) to (4.372662 2.5245555 6.8210905) with tilt (2.5789859e-08 -1.6905449e-06 -8.9289806e-09) triclinic box = (-4.372662 -2.5245555 -6.8227953) to (4.372662 2.5245555 6.8227953) with tilt (2.5789859e-08 -1.6905449e-06 -8.9289806e-09) triclinic box = (-4.372662 -2.5245555 -6.8227953) to (4.372662 2.5245555 6.8227953) with tilt (2.5796305e-08 -1.6905449e-06 -8.9289806e-09) triclinic box = (-4.372662 -2.5245555 -6.8227953) to (4.372662 2.5245555 6.8227953) with tilt (2.5796305e-08 -1.6909674e-06 -8.9289806e-09) triclinic box = (-4.372662 -2.5245555 -6.8227953) to (4.372662 2.5245555 6.8227953) with tilt (2.5796305e-08 -1.6909674e-06 -8.9312123e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30783766 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022863706 estimated relative force accuracy = 6.8853371e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0045609103 -11.291981 -4860.756 -4859.0002 -2691.3801 0.00087701061 0.18995542 -0.0083871948 -260.39927 -4797.1932 -4795.4603 -2656.1857 0.00086554217 0.18747142 -0.0082775177 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3737547 -2.5245555 -6.8227953) to (4.3737547 2.5245555 6.8227953) with tilt (2.5796305e-08 -1.6909674e-06 -8.9312123e-09) triclinic box = (-4.3737547 -2.5251864 -6.8227953) to (4.3737547 2.5251864 6.8227953) with tilt (2.5796305e-08 -1.6909674e-06 -8.9312123e-09) triclinic box = (-4.3737547 -2.5251864 -6.8245002) to (4.3737547 2.5251864 6.8245002) with tilt (2.5796305e-08 -1.6909674e-06 -8.9312123e-09) triclinic box = (-4.3737547 -2.5251864 -6.8245002) to (4.3737547 2.5251864 6.8245002) with tilt (2.5802751e-08 -1.6909674e-06 -8.9312123e-09) triclinic box = (-4.3737547 -2.5251864 -6.8245002) to (4.3737547 2.5251864 6.8245002) with tilt (2.5802751e-08 -1.69139e-06 -8.9312123e-09) triclinic box = (-4.3737547 -2.5251864 -6.8245002) to (4.3737547 2.5251864 6.8245002) with tilt (2.5802751e-08 -1.69139e-06 -8.933444e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30782613 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022874091 estimated relative force accuracy = 6.8884645e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.00711932 -11.291956 -6937.583 -6935.8091 -4524.245 -0.0091344771 0.18826747 0.0013606395 -260.39869 -6846.862 -6845.1114 -4465.0827 -0.009015028 0.18580555 0.0013428468 Loop time of 6.22e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3748473 -2.5251864 -6.8245002) to (4.3748473 2.5251864 6.8245002) with tilt (2.5802751e-08 -1.69139e-06 -8.933444e-09) triclinic box = (-4.3748473 -2.5258172 -6.8245002) to (4.3748473 2.5258172 6.8245002) with tilt (2.5802751e-08 -1.69139e-06 -8.933444e-09) triclinic box = (-4.3748473 -2.5258172 -6.826205) to (4.3748473 2.5258172 6.826205) with tilt (2.5802751e-08 -1.69139e-06 -8.933444e-09) triclinic box = (-4.3748473 -2.5258172 -6.826205) to (4.3748473 2.5258172 6.826205) with tilt (2.5809196e-08 -1.69139e-06 -8.933444e-09) triclinic box = (-4.3748473 -2.5258172 -6.826205) to (4.3748473 2.5258172 6.826205) with tilt (2.5809196e-08 -1.6918125e-06 -8.933444e-09) triclinic box = (-4.3748473 -2.5258172 -6.826205) to (4.3748473 2.5258172 6.826205) with tilt (2.5809196e-08 -1.6918125e-06 -8.9356757e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30586086 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026487371 estimated relative force accuracy = 7.9765931e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0096694019 -11.29191 -8997.291 -8995.5508 -6347.2988 -0.0042934728 0.17542179 0.0055484383 -260.39763 -8879.6358 -8877.9184 -6264.2969 -0.0042373282 0.17312785 0.0054758829 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3759399 -2.5258172 -6.826205) to (4.3759399 2.5258172 6.826205) with tilt (2.5809196e-08 -1.6918125e-06 -8.9356757e-09) triclinic box = (-4.3759399 -2.526448 -6.826205) to (4.3759399 2.526448 6.826205) with tilt (2.5809196e-08 -1.6918125e-06 -8.9356757e-09) triclinic box = (-4.3759399 -2.526448 -6.8279099) to (4.3759399 2.526448 6.8279099) with tilt (2.5809196e-08 -1.6918125e-06 -8.9356757e-09) triclinic box = (-4.3759399 -2.526448 -6.8279099) to (4.3759399 2.526448 6.8279099) with tilt (2.5815642e-08 -1.6918125e-06 -8.9356757e-09) triclinic box = (-4.3759399 -2.526448 -6.8279099) to (4.3759399 2.526448 6.8279099) with tilt (2.5815642e-08 -1.692235e-06 -8.9356757e-09) triclinic box = (-4.3759399 -2.526448 -6.8279099) to (4.3759399 2.526448 6.8279099) with tilt (2.5815642e-08 -1.692235e-06 -8.9379074e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30780308 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022894898 estimated relative force accuracy = 6.8947304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.012199626 -11.291871 -11054.774 -11053.014 -8162.2384 -0.0044266713 0.18270072 0.0072767648 -260.39674 -10910.214 -10908.477 -8055.503 -0.0043687849 0.18031159 0.0071816085 Loop time of 6.52e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3770325 -2.526448 -6.8279099) to (4.3770325 2.526448 6.8279099) with tilt (2.5815642e-08 -1.692235e-06 -8.9379074e-09) triclinic box = (-4.3770325 -2.5270788 -6.8279099) to (4.3770325 2.5270788 6.8279099) with tilt (2.5815642e-08 -1.692235e-06 -8.9379074e-09) triclinic box = (-4.3770325 -2.5270788 -6.8296147) to (4.3770325 2.5270788 6.8296147) with tilt (2.5815642e-08 -1.692235e-06 -8.9379074e-09) triclinic box = (-4.3770325 -2.5270788 -6.8296147) to (4.3770325 2.5270788 6.8296147) with tilt (2.5822088e-08 -1.692235e-06 -8.9379074e-09) triclinic box = (-4.3770325 -2.5270788 -6.8296147) to (4.3770325 2.5270788 6.8296147) with tilt (2.5822088e-08 -1.6926575e-06 -8.9379074e-09) triclinic box = (-4.3770325 -2.5270788 -6.8296147) to (4.3770325 2.5270788 6.8296147) with tilt (2.5822088e-08 -1.6926575e-06 -8.940139e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30779156 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002290532 estimated relative force accuracy = 6.897869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.014725429 -11.29182 -13099.367 -13097.616 -9967.5145 -0.010167821 0.1769349 0.0020699293 -260.39556 -12928.071 -12926.342 -9837.1719 -0.01003486 0.17462117 0.0020428614 Loop time of 5.7e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3781251 -2.5270788 -6.8296147) to (4.3781251 2.5270788 6.8296147) with tilt (2.5822088e-08 -1.6926575e-06 -8.940139e-09) triclinic box = (-4.3781251 -2.5277096 -6.8296147) to (4.3781251 2.5277096 6.8296147) with tilt (2.5822088e-08 -1.6926575e-06 -8.940139e-09) triclinic box = (-4.3781251 -2.5277096 -6.8313195) to (4.3781251 2.5277096 6.8313195) with tilt (2.5822088e-08 -1.6926575e-06 -8.940139e-09) triclinic box = (-4.3781251 -2.5277096 -6.8313195) to (4.3781251 2.5277096 6.8313195) with tilt (2.5828534e-08 -1.6926575e-06 -8.940139e-09) triclinic box = (-4.3781251 -2.5277096 -6.8313195) to (4.3781251 2.5277096 6.8313195) with tilt (2.5828534e-08 -1.6930801e-06 -8.940139e-09) triclinic box = (-4.3781251 -2.5277096 -6.8313195) to (4.3781251 2.5277096 6.8313195) with tilt (2.5828534e-08 -1.6930801e-06 -8.9423707e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30778003 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022915754 estimated relative force accuracy = 6.9010112e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.017237626 -11.29176 -15133.99 -15132.236 -11763.657 -0.0093945773 0.17521929 0.0059431047 -260.39416 -14936.087 -14934.356 -11609.827 -0.0092717269 0.172928 0.0058653883 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34872 ave 34872 max 34872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34872 Ave neighs/atom = 581.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3792177 -2.5277096 -6.8313195) to (4.3792177 2.5277096 6.8313195) with tilt (2.5828534e-08 -1.6930801e-06 -8.9423707e-09) triclinic box = (-4.3792177 -2.5283405 -6.8313195) to (4.3792177 2.5283405 6.8313195) with tilt (2.5828534e-08 -1.6930801e-06 -8.9423707e-09) triclinic box = (-4.3792177 -2.5283405 -6.8330244) to (4.3792177 2.5283405 6.8330244) with tilt (2.5828534e-08 -1.6930801e-06 -8.9423707e-09) triclinic box = (-4.3792177 -2.5283405 -6.8330244) to (4.3792177 2.5283405 6.8330244) with tilt (2.583498e-08 -1.6930801e-06 -8.9423707e-09) triclinic box = (-4.3792177 -2.5283405 -6.8330244) to (4.3792177 2.5283405 6.8330244) with tilt (2.583498e-08 -1.6935026e-06 -8.9423707e-09) triclinic box = (-4.3792177 -2.5283405 -6.8330244) to (4.3792177 2.5283405 6.8330244) with tilt (2.583498e-08 -1.6935026e-06 -8.9446024e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30776851 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.000229262 estimated relative force accuracy = 6.9041571e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.0197359 -11.291683 -17157.841 -17156.102 -13548.869 -0.0028402118 0.17219021 0.00021617126 -260.3924 -16933.472 -16931.756 -13371.694 -0.0028030711 0.16993852 0.00021334445 Loop time of 6.21e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34728 ave 34728 max 34728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34728 Ave neighs/atom = 578.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3803104 -2.5283405 -6.8330244) to (4.3803104 2.5283405 6.8330244) with tilt (2.583498e-08 -1.6935026e-06 -8.9446024e-09) triclinic box = (-4.3803104 -2.5289713 -6.8330244) to (4.3803104 2.5289713 6.8330244) with tilt (2.583498e-08 -1.6935026e-06 -8.9446024e-09) triclinic box = (-4.3803104 -2.5289713 -6.8347292) to (4.3803104 2.5289713 6.8347292) with tilt (2.583498e-08 -1.6935026e-06 -8.9446024e-09) triclinic box = (-4.3803104 -2.5289713 -6.8347292) to (4.3803104 2.5289713 6.8347292) with tilt (2.5841426e-08 -1.6935026e-06 -8.9446024e-09) triclinic box = (-4.3803104 -2.5289713 -6.8347292) to (4.3803104 2.5289713 6.8347292) with tilt (2.5841426e-08 -1.6939251e-06 -8.9446024e-09) triclinic box = (-4.3803104 -2.5289713 -6.8347292) to (4.3803104 2.5289713 6.8347292) with tilt (2.5841426e-08 -1.6939251e-06 -8.9468341e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30775698 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022936659 estimated relative force accuracy = 6.9073067e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.022225733 -11.291598 -19166.853 -19165.113 -15326.376 -0.0037132601 0.17833893 0.0014291559 -260.39044 -18916.214 -18914.496 -15125.957 -0.0036647028 0.17600684 0.0014104672 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.381403 -2.5289713 -6.8347292) to (4.381403 2.5289713 6.8347292) with tilt (2.5841426e-08 -1.6939251e-06 -8.9468341e-09) triclinic box = (-4.381403 -2.5296021 -6.8347292) to (4.381403 2.5296021 6.8347292) with tilt (2.5841426e-08 -1.6939251e-06 -8.9468341e-09) triclinic box = (-4.381403 -2.5296021 -6.8364341) to (4.381403 2.5296021 6.8364341) with tilt (2.5841426e-08 -1.6939251e-06 -8.9468341e-09) triclinic box = (-4.381403 -2.5296021 -6.8364341) to (4.381403 2.5296021 6.8364341) with tilt (2.5847872e-08 -1.6939251e-06 -8.9468341e-09) triclinic box = (-4.381403 -2.5296021 -6.8364341) to (4.381403 2.5296021 6.8364341) with tilt (2.5847872e-08 -1.6943477e-06 -8.9468341e-09) triclinic box = (-4.381403 -2.5296021 -6.8364341) to (4.381403 2.5296021 6.8364341) with tilt (2.5847872e-08 -1.6943477e-06 -8.9490658e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30774546 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002294713 estimated relative force accuracy = 6.9104601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.024710968 -11.291508 -21169.73 -21167.993 -17094.761 -0.00085428807 0.16230021 0.0032283629 -260.38836 -20892.899 -20891.185 -16871.217 -0.00084311677 0.16017785 0.0031861465 Loop time of 6.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3824956 -2.5296021 -6.8364341) to (4.3824956 2.5296021 6.8364341) with tilt (2.5847872e-08 -1.6943477e-06 -8.9490658e-09) triclinic box = (-4.3824956 -2.5302329 -6.8364341) to (4.3824956 2.5302329 6.8364341) with tilt (2.5847872e-08 -1.6943477e-06 -8.9490658e-09) triclinic box = (-4.3824956 -2.5302329 -6.8381389) to (4.3824956 2.5302329 6.8381389) with tilt (2.5847872e-08 -1.6943477e-06 -8.9490658e-09) triclinic box = (-4.3824956 -2.5302329 -6.8381389) to (4.3824956 2.5302329 6.8381389) with tilt (2.5854317e-08 -1.6943477e-06 -8.9490658e-09) triclinic box = (-4.3824956 -2.5302329 -6.8381389) to (4.3824956 2.5302329 6.8381389) with tilt (2.5854317e-08 -1.6947702e-06 -8.9490658e-09) triclinic box = (-4.3824956 -2.5302329 -6.8381389) to (4.3824956 2.5302329 6.8381389) with tilt (2.5854317e-08 -1.6947702e-06 -8.9512975e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30773394 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022957613 estimated relative force accuracy = 6.9136171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.027180104 -11.29141 -23162.093 -23160.349 -18853.31 -0.0023087551 0.17152436 -0.0070533504 -260.38609 -22859.208 -22857.487 -18606.77 -0.0022785641 0.16928138 -0.0069611156 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34656 ave 34656 max 34656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34656 Ave neighs/atom = 577.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3835882 -2.5302329 -6.8381389) to (4.3835882 2.5302329 6.8381389) with tilt (2.5854317e-08 -1.6947702e-06 -8.9512975e-09) triclinic box = (-4.3835882 -2.5308638 -6.8381389) to (4.3835882 2.5308638 6.8381389) with tilt (2.5854317e-08 -1.6947702e-06 -8.9512975e-09) triclinic box = (-4.3835882 -2.5308638 -6.8398438) to (4.3835882 2.5308638 6.8398438) with tilt (2.5854317e-08 -1.6947702e-06 -8.9512975e-09) triclinic box = (-4.3835882 -2.5308638 -6.8398438) to (4.3835882 2.5308638 6.8398438) with tilt (2.5860763e-08 -1.6947702e-06 -8.9512975e-09) triclinic box = (-4.3835882 -2.5308638 -6.8398438) to (4.3835882 2.5308638 6.8398438) with tilt (2.5860763e-08 -1.6951927e-06 -8.9512975e-09) triclinic box = (-4.3835882 -2.5308638 -6.8398438) to (4.3835882 2.5308638 6.8398438) with tilt (2.5860763e-08 -1.6951927e-06 -8.9535292e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30772242 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022968109 estimated relative force accuracy = 6.9167778e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.029636213 -11.291296 -25144.311 -25142.594 -20601.895 -0.010770081 0.16829933 -0.0025912719 -260.38348 -24815.506 -24813.811 -20332.489 -0.010629243 0.16609853 -0.0025573865 Loop time of 8.11e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3846808 -2.5308638 -6.8398438) to (4.3846808 2.5308638 6.8398438) with tilt (2.5860763e-08 -1.6951927e-06 -8.9535292e-09) triclinic box = (-4.3846808 -2.5314946 -6.8398438) to (4.3846808 2.5314946 6.8398438) with tilt (2.5860763e-08 -1.6951927e-06 -8.9535292e-09) triclinic box = (-4.3846808 -2.5314946 -6.8415486) to (4.3846808 2.5314946 6.8415486) with tilt (2.5860763e-08 -1.6951927e-06 -8.9535292e-09) triclinic box = (-4.3846808 -2.5314946 -6.8415486) to (4.3846808 2.5314946 6.8415486) with tilt (2.5867209e-08 -1.6951927e-06 -8.9535292e-09) triclinic box = (-4.3846808 -2.5314946 -6.8415486) to (4.3846808 2.5314946 6.8415486) with tilt (2.5867209e-08 -1.6956153e-06 -8.9535292e-09) triclinic box = (-4.3846808 -2.5314946 -6.8415486) to (4.3846808 2.5314946 6.8415486) with tilt (2.5867209e-08 -1.6956153e-06 -8.9557609e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3077109 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022978617 estimated relative force accuracy = 6.9199422e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.032090113 -11.291188 -27117.023 -27115.301 -22343.574 -0.0068316646 0.17061249 -0.0038228205 -260.38098 -26762.421 -26760.721 -22051.393 -0.0067423287 0.16838144 -0.0037728305 Loop time of 6.31e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3857735 -2.5314946 -6.8415486) to (4.3857735 2.5314946 6.8415486) with tilt (2.5867209e-08 -1.6956153e-06 -8.9557609e-09) triclinic box = (-4.3857735 -2.5321254 -6.8415486) to (4.3857735 2.5321254 6.8415486) with tilt (2.5867209e-08 -1.6956153e-06 -8.9557609e-09) triclinic box = (-4.3857735 -2.5321254 -6.8432535) to (4.3857735 2.5321254 6.8432535) with tilt (2.5867209e-08 -1.6956153e-06 -8.9557609e-09) triclinic box = (-4.3857735 -2.5321254 -6.8432535) to (4.3857735 2.5321254 6.8432535) with tilt (2.5873655e-08 -1.6956153e-06 -8.9557609e-09) triclinic box = (-4.3857735 -2.5321254 -6.8432535) to (4.3857735 2.5321254 6.8432535) with tilt (2.5873655e-08 -1.6960378e-06 -8.9557609e-09) triclinic box = (-4.3857735 -2.5321254 -6.8432535) to (4.3857735 2.5321254 6.8432535) with tilt (2.5873655e-08 -1.6960378e-06 -8.9579925e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.3057408 grid = 15 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00026627956 estimated relative force accuracy = 8.01893e-07 using double precision KISS FFT 3d grid and FFT values/proc = 16632 4320 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.764 | 7.764 | 7.764 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.034530332 -11.291059 -29077.334 -29075.634 -24074.84 -0.0021109155 0.16047746 -0.0048547843 -260.37801 -28697.098 -28695.419 -23760.02 -0.0020833116 0.15837893 -0.0047912996 Loop time of 5.9e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34512 ave 34512 max 34512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34512 Ave neighs/atom = 575.2 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3868661 -2.5321254 -6.8432535) to (4.3868661 2.5321254 6.8432535) with tilt (2.5873655e-08 -1.6960378e-06 -8.9579925e-09) triclinic box = (-4.3868661 -2.5327562 -6.8432535) to (4.3868661 2.5327562 6.8432535) with tilt (2.5873655e-08 -1.6960378e-06 -8.9579925e-09) triclinic box = (-4.3868661 -2.5327562 -6.8449583) to (4.3868661 2.5327562 6.8449583) with tilt (2.5873655e-08 -1.6960378e-06 -8.9579925e-09) triclinic box = (-4.3868661 -2.5327562 -6.8449583) to (4.3868661 2.5327562 6.8449583) with tilt (2.5880101e-08 -1.6960378e-06 -8.9579925e-09) triclinic box = (-4.3868661 -2.5327562 -6.8449583) to (4.3868661 2.5327562 6.8449583) with tilt (2.5880101e-08 -1.6964603e-06 -8.9579925e-09) triclinic box = (-4.3868661 -2.5327562 -6.8449583) to (4.3868661 2.5327562 6.8449583) with tilt (2.5880101e-08 -1.6964603e-06 -8.9602242e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30768786 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022999669 estimated relative force accuracy = 6.9262821e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.036955739 -11.290921 -31029.538 -31027.814 -25796.666 -0.0012228026 0.16190335 -0.0058136218 -260.37483 -30623.773 -30622.072 -25459.33 -0.0012068123 0.15978619 -0.0057375986 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34368 ave 34368 max 34368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34368 Ave neighs/atom = 572.8 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3879587 -2.5327562 -6.8449583) to (4.3879587 2.5327562 6.8449583) with tilt (2.5880101e-08 -1.6964603e-06 -8.9602242e-09) triclinic box = (-4.3879587 -2.5333871 -6.8449583) to (4.3879587 2.5333871 6.8449583) with tilt (2.5880101e-08 -1.6964603e-06 -8.9602242e-09) triclinic box = (-4.3879587 -2.5333871 -6.8466632) to (4.3879587 2.5333871 6.8466632) with tilt (2.5880101e-08 -1.6964603e-06 -8.9602242e-09) triclinic box = (-4.3879587 -2.5333871 -6.8466632) to (4.3879587 2.5333871 6.8466632) with tilt (2.5886547e-08 -1.6964603e-06 -8.9602242e-09) triclinic box = (-4.3879587 -2.5333871 -6.8466632) to (4.3879587 2.5333871 6.8466632) with tilt (2.5886547e-08 -1.6968828e-06 -8.9602242e-09) triclinic box = (-4.3879587 -2.5333871 -6.8466632) to (4.3879587 2.5333871 6.8466632) with tilt (2.5886547e-08 -1.6968828e-06 -8.9624559e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30767634 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023010214 estimated relative force accuracy = 6.9294576e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.039375376 -11.290782 -32972.264 -32970.54 -27510.652 -0.00026390875 0.15770196 -0.0038378014 -260.37161 -32541.094 -32539.393 -27150.903 -0.00026045768 0.15563973 -0.0037876155 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34296 ave 34296 max 34296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34296 Ave neighs/atom = 571.6 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3890513 -2.5333871 -6.8466632) to (4.3890513 2.5333871 6.8466632) with tilt (2.5886547e-08 -1.6968828e-06 -8.9624559e-09) triclinic box = (-4.3890513 -2.5340179 -6.8466632) to (4.3890513 2.5340179 6.8466632) with tilt (2.5886547e-08 -1.6968828e-06 -8.9624559e-09) triclinic box = (-4.3890513 -2.5340179 -6.848368) to (4.3890513 2.5340179 6.848368) with tilt (2.5886547e-08 -1.6968828e-06 -8.9624559e-09) triclinic box = (-4.3890513 -2.5340179 -6.848368) to (4.3890513 2.5340179 6.848368) with tilt (2.5892993e-08 -1.6968828e-06 -8.9624559e-09) triclinic box = (-4.3890513 -2.5340179 -6.848368) to (4.3890513 2.5340179 6.848368) with tilt (2.5892993e-08 -1.6973054e-06 -8.9624559e-09) triclinic box = (-4.3890513 -2.5340179 -6.848368) to (4.3890513 2.5340179 6.848368) with tilt (2.5892993e-08 -1.6973054e-06 -8.9646876e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30766483 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023020771 estimated relative force accuracy = 6.9326368e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.041787417 -11.290632 -34903.437 -34901.728 -29215.615 -1.1879337e-05 0.16590718 0.005714794 -260.36816 -34447.014 -34445.328 -28833.57 -1.1723994e-05 0.16373765 0.0056400632 Loop time of 6.01e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34241 ave 34241 max 34241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34241 Ave neighs/atom = 570.68333 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3901439 -2.5340179 -6.848368) to (4.3901439 2.5340179 6.848368) with tilt (2.5892993e-08 -1.6973054e-06 -8.9646876e-09) triclinic box = (-4.3901439 -2.5346487 -6.848368) to (4.3901439 2.5346487 6.848368) with tilt (2.5892993e-08 -1.6973054e-06 -8.9646876e-09) triclinic box = (-4.3901439 -2.5346487 -6.8500729) to (4.3901439 2.5346487 6.8500729) with tilt (2.5892993e-08 -1.6973054e-06 -8.9646876e-09) triclinic box = (-4.3901439 -2.5346487 -6.8500729) to (4.3901439 2.5346487 6.8500729) with tilt (2.5899438e-08 -1.6973054e-06 -8.9646876e-09) triclinic box = (-4.3901439 -2.5346487 -6.8500729) to (4.3901439 2.5346487 6.8500729) with tilt (2.5899438e-08 -1.6977279e-06 -8.9646876e-09) triclinic box = (-4.3901439 -2.5346487 -6.8500729) to (4.3901439 2.5346487 6.8500729) with tilt (2.5899438e-08 -1.6977279e-06 -8.9669193e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30765331 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.0002303134 estimated relative force accuracy = 6.9358196e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.044186598 -11.290468 -36824.285 -36822.594 -30911.403 -0.0054168045 0.15949047 0.0052328146 -260.36438 -36342.743 -36341.075 -30507.183 -0.0053459704 0.15740486 0.0051643865 Loop time of 5.81e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3912366 -2.5346487 -6.8500729) to (4.3912366 2.5346487 6.8500729) with tilt (2.5899438e-08 -1.6977279e-06 -8.9669193e-09) triclinic box = (-4.3912366 -2.5352795 -6.8500729) to (4.3912366 2.5352795 6.8500729) with tilt (2.5899438e-08 -1.6977279e-06 -8.9669193e-09) triclinic box = (-4.3912366 -2.5352795 -6.8517777) to (4.3912366 2.5352795 6.8517777) with tilt (2.5899438e-08 -1.6977279e-06 -8.9669193e-09) triclinic box = (-4.3912366 -2.5352795 -6.8517777) to (4.3912366 2.5352795 6.8517777) with tilt (2.5905884e-08 -1.6977279e-06 -8.9669193e-09) triclinic box = (-4.3912366 -2.5352795 -6.8517777) to (4.3912366 2.5352795 6.8517777) with tilt (2.5905884e-08 -1.6981504e-06 -8.9669193e-09) triclinic box = (-4.3912366 -2.5352795 -6.8517777) to (4.3912366 2.5352795 6.8517777) with tilt (2.5905884e-08 -1.6981504e-06 -8.969151e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30764179 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023041921 estimated relative force accuracy = 6.9390062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.04657113 -11.290301 -38736.633 -38734.935 -32598.354 -0.002240035 0.15994922 0.0002511705 -260.36053 -38230.084 -38228.408 -32172.074 -0.0022107426 0.15785761 0.00024788601 Loop time of 5.91e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-4.3923292 -2.5352795 -6.8517777) to (4.3923292 2.5352795 6.8517777) with tilt (2.5905884e-08 -1.6981504e-06 -8.969151e-09) triclinic box = (-4.3923292 -2.5359104 -6.8517777) to (4.3923292 2.5359104 6.8517777) with tilt (2.5905884e-08 -1.6981504e-06 -8.969151e-09) triclinic box = (-4.3923292 -2.5359104 -6.8534825) to (4.3923292 2.5359104 6.8534825) with tilt (2.5905884e-08 -1.6981504e-06 -8.969151e-09) triclinic box = (-4.3923292 -2.5359104 -6.8534825) to (4.3923292 2.5359104 6.8534825) with tilt (2.591233e-08 -1.6981504e-06 -8.969151e-09) triclinic box = (-4.3923292 -2.5359104 -6.8534825) to (4.3923292 2.5359104 6.8534825) with tilt (2.591233e-08 -1.698573e-06 -8.969151e-09) triclinic box = (-4.3923292 -2.5359104 -6.8534825) to (4.3923292 2.5359104 6.8534825) with tilt (2.591233e-08 -1.698573e-06 -8.9713827e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30763028 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00023052515 estimated relative force accuracy = 6.9421964e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 479 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0.048954384 -11.290121 -40638.171 -40636.475 -34275.819 -0.002596409 0.15032852 0.0025102675 -260.35638 -40106.756 -40105.083 -33827.604 -0.0025624565 0.14836271 0.0024774414 Loop time of 5.71e-07 on 1 procs for 0 steps with 60 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: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34224 ave 34224 max 34224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34224 Ave neighs/atom = 570.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 113.13020051086525086 found at scale 1 at step number 0 Changing box ... triclinic box = (-4.3704768 -2.5359104 -6.8534825) to (4.3704768 2.5359104 6.8534825) with tilt (2.591233e-08 -1.698573e-06 -8.9713827e-09) triclinic box = (-4.3704768 -2.5232939 -6.8534825) to (4.3704768 2.5232939 6.8534825) with tilt (2.591233e-08 -1.698573e-06 -8.9713827e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.591233e-08 -1.698573e-06 -8.9713827e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.698573e-06 -8.9713827e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9713827e-09) triclinic box = (-4.3704768 -2.5232939 -6.8193856) to (4.3704768 2.5232939 6.8193856) with tilt (2.5783413e-08 -1.6901224e-06 -8.9267489e-09) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786072 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842973 estimated relative force accuracy = 6.8790934e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 479 Per MPI rank memory allocation (min/avg/max) = 8.948 | 8.948 | 8.948 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 479 0 -11.292 -674.97978 -673.21641 1004.3087 -0.008161834 0.18702567 0.00094430859 -260.39971 -666.15325 -664.41294 991.17558 -0.0080551038 0.18457999 0.00093196012 482 0 -11.292 -657.09192 -655.3699 992.55981 -0.0063962618 0.18781181 0.0037161803 -260.39971 -648.49931 -646.79981 979.58037 -0.0063126196 0.18535584 0.0036675848 Loop time of 0.0567007 on 1 procs for 3 steps with 60 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 = -260.399706428884 -260.399707549996 -260.399707549996 Force two-norm initial, final = 11.990945 11.76681 Force max component initial, final = 8.6967688 8.5949581 Final line search alpha, max atom move = 2.8405098e-09 2.4414062e-08 Iterations, force evaluations = 3 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018062 | 0.018062 | 0.018062 | 0.0 | 31.86 Bond | 6.14e-06 | 6.14e-06 | 6.14e-06 | 0.0 | 0.01 Kspace | 0.013308 | 0.013308 | 0.013308 | 0.0 | 23.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00042626 | 0.00042626 | 0.00042626 | 0.0 | 0.75 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.441e-06 | 9.441e-06 | 9.441e-06 | 0.0 | 0.02 Other | | 0.02489 | | | 43.89 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 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) = 0.30786078 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842888 estimated relative force accuracy = 6.8790679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 482 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) = 7.823 | 7.823 | 7.823 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 482 0.0021338749 -11.292 -657.09199 -655.36997 992.55875 -0.0063962624 0.18781227 0.0037161261 -260.39971 -648.49938 -646.79987 979.57933 -0.0063126202 0.1853563 0.0036675313 505 0.0020177148 -11.292 -661.857 -660.12203 996.35773 -0.0013801858 0.18894674 0.0051728374 -260.39971 -653.20207 -651.48979 983.32862 -0.0013621375 0.18647594 0.0051051936 Loop time of 0.0302269 on 1 procs for 23 steps with 60 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 = -260.399707550306 -260.399707568322 -260.399705206279 Force two-norm initial, final = 0.24437651 0.2294531 Force max component initial, final = 0.049208325 0.046529608 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 23 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.017134 | 0.017134 | 0.017134 | 0.0 | 56.68 Bond | 5.177e-06 | 5.177e-06 | 5.177e-06 | 0.0 | 0.02 Kspace | 0.012589 | 0.012589 | 0.012589 | 0.0 | 41.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039913 | 0.00039913 | 0.00039913 | 0.0 | 1.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.997e-05 | | | 0.33 Nlocal: 60 ave 60 max 60 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4871 ave 4871 max 4871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34944 ave 34944 max 34944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34944 Ave neighs/atom = 582.4 Ave special neighs/atom = 0 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (8.74091701293383, 0.0, 0.0) Angstrom Relaxed b = (2.49871111719634e-08, 5.04656670453083, 0.0) Angstrom Relaxed c = (-1.68360253833158e-06, -8.95079835976457e-09, 13.6388564810748) Angstrom Energy per atom = -11.2919998722489 eV/atom ====================================== 8.74091701293383 5.04656670453083 13.6388564810748 2.49871111719634e-08 -1.68360253833158e-06 -8.95079835976457e-09 -11.2919998722489 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.30786078 grid = 16 12 24 stencil order = 5 estimated absolute RMS force accuracy = 0.00022842888 estimated relative force accuracy = 6.8790679e-07 using double precision KISS FFT 3d grid and FFT values/proc = 17325 4608 Generated 1 of 1 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:06 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0