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 = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading atoms ... 48 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom reading bonds ... 32 bonds reading angles ... 48 angles Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 3 = max # of 1-4 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.018 seconds Changing box ... triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) 48 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 4 = max # of 1-2 neighbors 3 = max # of 1-3 neighbors 4 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-3.4780225 -3.498 -6.238) to (3.4780225 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.238) to (3.4780225 3.48051 6.238) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4780225 -3.48051 -6.20681) to (3.4780225 3.48051 6.20681) 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) = 0.29559737 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019039072 estimated relative force accuracy = 5.7335598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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 = 1 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53557818 -3.4886725 93743.7 13294.127 -21142.001 -2.4119286e-11 1.1406892e-09 1.0901553e-10 -80.450699 92517.839 13120.283 -20865.533 -2.3803885e-11 1.1257727e-09 1.0758996e-10 Loop time of 1.964e-06 on 1 procs for 0 steps with 48 atoms 50.9% 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 | | 1.964e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21920 ave 21920 max 21920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21920 Ave neighs/atom = 456.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4788964 -3.48051 -6.20681) to (3.4788964 3.48051 6.20681) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.20681) to (3.4788964 3.4813845 6.20681) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4788964 -3.4813845 -6.2083695) to (3.4788964 3.4813845 6.2083695) 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) = 0.29558532 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019051732 estimated relative force accuracy = 5.7373725e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.53932888 -3.4888384 92542.844 12424.948 -22184.418 -2.7827718e-11 1.7476161e-09 -1.9133391e-11 -80.454525 91332.686 12262.47 -21894.319 -2.7463822e-11 1.724763e-09 -1.8883189e-11 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21888 ave 21888 max 21888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21888 Ave neighs/atom = 456 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4797703 -3.4813845 -6.2083695) to (3.4797703 3.4813845 6.2083695) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.2083695) to (3.4797703 3.482259 6.2083695) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4797703 -3.482259 -6.209929) to (3.4797703 3.482259 6.209929) 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) = 0.29557328 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019064401 estimated relative force accuracy = 5.7411876e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54309238 -3.4889985 91345.894 11558.336 -23223.452 -2.8295523e-11 1.3675864e-09 2.3712324e-11 -80.458217 90151.388 11407.19 -22919.765 -2.792551e-11 1.3497028e-09 2.3402244e-11 Loop time of 8.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21856 ave 21856 max 21856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21856 Ave neighs/atom = 455.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4806441 -3.482259 -6.209929) to (3.4806441 3.482259 6.209929) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.209929) to (3.4806441 3.4831335 6.209929) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.4806441 -3.4831335 -6.2114885) to (3.4806441 3.4831335 6.2114885) 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) = 0.29556123 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019077078 estimated relative force accuracy = 5.7450053e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.54686939 -3.4891515 90153.068 10694.356 -24259.24 -7.0647635e-13 1.4369872e-09 1.604255e-11 -80.461745 88974.16 10554.509 -23942.008 -6.9723794e-13 1.4181961e-09 1.5832766e-11 Loop time of 8.31e-07 on 1 procs for 0 steps with 48 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21728 ave 21728 max 21728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21728 Ave neighs/atom = 452.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.481518 -3.4831335 -6.2114885) to (3.481518 3.4831335 6.2114885) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.2114885) to (3.481518 3.484008 6.2114885) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.481518 -3.484008 -6.213048) to (3.481518 3.484008 6.213048) 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) = 0.29554919 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019089763 estimated relative force accuracy = 5.7488254e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55066074 -3.4892996 88963.798 9832.709 -25291.6 1.3284758e-11 1.8452801e-09 -2.2696395e-11 -80.465161 87800.442 9704.1293 -24960.868 1.3111037e-11 1.8211499e-09 -2.23996e-11 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21728 ave 21728 max 21728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21728 Ave neighs/atom = 452.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4823919 -3.484008 -6.213048) to (3.4823919 3.484008 6.213048) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.213048) to (3.4823919 3.4848825 6.213048) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4823919 -3.4848825 -6.2146075) to (3.4823919 3.4848825 6.2146075) 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) = 0.29320079 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023416217 estimated relative force accuracy = 7.0517242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55446877 -3.4894416 87778.059 8973.818 -26320.714 -1.2827051e-11 1.9038982e-09 -7.2234359e-11 -80.468436 86630.208 8856.4698 -25976.525 -1.2659315e-11 1.8790014e-09 -7.128977e-11 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4832658 -3.4848825 -6.2146075) to (3.4832658 3.4848825 6.2146075) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.2146075) to (3.4832658 3.485757 6.2146075) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4832658 -3.485757 -6.216167) to (3.4832658 3.485757 6.216167) 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) = 0.2955251 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019115158 estimated relative force accuracy = 5.7564731e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.55828309 -3.4895768 86597.228 8117.0049 -27346.711 -1.0512455e-11 2.6238682e-09 4.257001e-11 -80.471553 85464.819 8010.861 -26989.105 -1.0374987e-11 2.5895566e-09 4.2013334e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4841396 -3.485757 -6.216167) to (3.4841396 3.485757 6.216167) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.216167) to (3.4841396 3.4866315 6.216167) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4841396 -3.4866315 -6.2177265) to (3.4841396 3.4866315 6.2177265) 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) = 0.29551305 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019127868 estimated relative force accuracy = 5.7603007e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56211451 -3.4897051 85419.775 7263.6877 -28369.237 -5.2559834e-11 2.8585687e-09 -1.6771977e-11 -80.474512 84302.763 7168.7024 -27998.26 -5.1872523e-11 2.821188e-09 -1.6552654e-11 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21664 ave 21664 max 21664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21664 Ave neighs/atom = 451.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4850135 -3.4866315 -6.2177265) to (3.4850135 3.4866315 6.2177265) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.2177265) to (3.4850135 3.487506 6.2177265) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4850135 -3.487506 -6.219286) to (3.4850135 3.487506 6.219286) 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) = 0.29550101 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019140586 estimated relative force accuracy = 5.7641308e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56595963 -3.4898285 84246.085 6412.0541 -29388.585 2.0232988e-11 2.8568783e-09 -6.7505942e-11 -80.477358 83144.421 6328.2054 -29004.278 1.9968406e-11 2.8195197e-09 -6.6623185e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4858874 -3.487506 -6.219286) to (3.4858874 3.487506 6.219286) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.219286) to (3.4858874 3.4883805 6.219286) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4858874 -3.4883805 -6.2208455) to (3.4858874 3.4883805 6.2208455) 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) = 0.29548896 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019153313 estimated relative force accuracy = 5.7679633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.56981751 -3.4899466 83076.127 5562.7052 -30404.85 -8.9138708e-12 2.4497e-09 2.2980549e-11 -80.480082 81989.763 5489.9632 -30007.254 -8.7973065e-12 2.4176659e-09 2.2680038e-11 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4867612 -3.4883805 -6.2208455) to (3.4867612 3.4883805 6.2208455) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.2208455) to (3.4867612 3.489255 6.2208455) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4867612 -3.489255 -6.222405) to (3.4867612 3.489255 6.222405) 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) = 0.29313707 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023498576 estimated relative force accuracy = 7.0765263e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57369227 -3.4900372 81919.151 4722.3318 -31415.749 1.7445191e-11 2.578373e-09 -1.318607e-11 -80.48217 80847.916 4660.5792 -31004.934 1.7217065e-11 2.5446563e-09 -1.3013639e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21632 ave 21632 max 21632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21632 Ave neighs/atom = 450.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4876351 -3.489255 -6.222405) to (3.4876351 3.489255 6.222405) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.222405) to (3.4876351 3.4901295 6.222405) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.4876351 -3.4901295 -6.2239645) to (3.4876351 3.4901295 6.2239645) 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) = 0.29312433 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023515078 estimated relative force accuracy = 7.0814958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.57757654 -3.4901428 80756.717 3878.0539 -32425.486 -4.7079918e-11 1.8818654e-09 -2.6464365e-11 -80.484605 79700.683 3827.3416 -32001.466 -4.6464267e-11 1.8572568e-09 -2.6118298e-11 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.488509 -3.4901295 -6.2239645) to (3.488509 3.4901295 6.2239645) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.2239645) to (3.488509 3.491004 6.2239645) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.488509 -3.491004 -6.225524) to (3.488509 3.491004 6.225524) 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) = 0.29545283 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019191542 estimated relative force accuracy = 5.779476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58147119 -3.4902379 79599.472 3038.928 -33431.974 -1.9033859e-11 2.271249e-09 -6.0304047e-11 -80.486798 78558.571 2999.1887 -32994.793 -1.8784958e-11 2.2415484e-09 -5.9515467e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4893829 -3.491004 -6.225524) to (3.4893829 3.491004 6.225524) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.225524) to (3.4893829 3.4918785 6.225524) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4893829 -3.4918785 -6.2270835) to (3.4893829 3.4918785 6.2270835) 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) = 0.29544079 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019204302 estimated relative force accuracy = 5.7833185e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58538164 -3.4903325 78444.51 2199.4576 -34435.388 -3.0829521e-11 1.487176e-09 -2.795781e-11 -80.48898 77418.712 2170.6959 -33985.086 -3.0426372e-11 1.4677286e-09 -2.7592214e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4902567 -3.4918785 -6.2270835) to (3.4902567 3.4918785 6.2270835) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.2270835) to (3.4902567 3.492753 6.2270835) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4902567 -3.492753 -6.228643) to (3.4902567 3.492753 6.228643) 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) = 0.29542875 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001921707 estimated relative force accuracy = 5.7871635e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.58930548 -3.4904207 77293.228 1362.3677 -35435.476 -4.1832252e-11 1.0864457e-09 -5.0365192e-11 -80.491013 76282.485 1344.5524 -34972.096 -4.1285222e-11 1.0722385e-09 -4.970658e-11 Loop time of 8.32e-07 on 1 procs for 0 steps with 48 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4911306 -3.492753 -6.228643) to (3.4911306 3.492753 6.228643) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.228643) to (3.4911306 3.4936275 6.228643) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4911306 -3.4936275 -6.2302025) to (3.4911306 3.4936275 6.2302025) 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) = 0.29307337 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023581186 estimated relative force accuracy = 7.1014041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59325425 -3.4904925 76149.549 530.91343 -36430.684 -1.2795231e-11 9.5915063e-10 2.5206944e-11 -80.492669 75153.761 523.97082 -35954.29 -1.2627911e-11 9.4660807e-10 2.4877319e-11 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4920045 -3.4936275 -6.2302025) to (3.4920045 3.4936275 6.2302025) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.2302025) to (3.4920045 3.494502 6.2302025) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4920045 -3.494502 -6.231762) to (3.4920045 3.494502 6.231762) 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) = 0.29306064 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023597738 estimated relative force accuracy = 7.1063888e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.374 | 9.374 | 9.374 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.59720166 -3.4905638 75009.866 -301.37093 -37424.295 -5.8660538e-14 1.3692686e-09 5.1975271e-12 -80.494314 74028.982 -297.42999 -36934.908 -5.789345e-14 1.3513631e-09 5.1295604e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4928784 -3.494502 -6.231762) to (3.4928784 3.494502 6.231762) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.231762) to (3.4928784 3.4953765 6.231762) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4928784 -3.4953765 -6.2333215) to (3.4928784 3.4953765 6.2333215) 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) = 0.29539263 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019255423 estimated relative force accuracy = 5.7987135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60116105 -3.4906344 73869.916 -1131.9334 -38415.188 -3.1692887e-11 1.3449593e-09 3.1479681e-11 -80.495941 72903.939 -1117.1314 -37912.843 -3.1278448e-11 1.3273717e-09 3.106803e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4937523 -3.4953765 -6.2333215) to (3.4937523 3.4953765 6.2333215) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.2333215) to (3.4937523 3.496251 6.2333215) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4937523 -3.496251 -6.234881) to (3.4937523 3.496251 6.234881) 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) = 0.29538059 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019268224 estimated relative force accuracy = 5.8025685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.60513695 -3.4906994 72733.424 -1959.5896 -39402.811 1.0010564e-11 1.2869661e-09 -7.5240781e-12 -80.497441 71782.309 -1933.9646 -38887.551 9.8796589e-12 1.2701368e-09 -7.4256877e-12 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4946261 -3.496251 -6.234881) to (3.4946261 3.496251 6.234881) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.234881) to (3.4946261 3.4971255 6.234881) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4946261 -3.4971255 -6.2364405) to (3.4946261 3.4971255 6.2364405) 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) = 0.29536855 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019281034 estimated relative force accuracy = 5.806426e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.6091255 -3.4907582 71600.502 -2784.8076 -40387.203 -6.9092528e-12 7.980549e-10 7.3853148e-11 -80.498798 70664.201 -2748.3914 -39859.07 -6.8189024e-12 7.8761895e-10 7.288739e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4955 -3.4971255 -6.2364405) to (3.4955 3.4971255 6.2364405) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.2364405) to (3.4955 3.498 6.2364405) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4955 -3.498 -6.238) to (3.4955 3.498 6.238) 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) = 0.29535651 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019293851 estimated relative force accuracy = 5.810286e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61312704 -3.4908122 70471.326 -3607.8467 -41368.768 7.9996186e-12 8.7617433e-10 9.3498305e-12 -80.500042 69549.791 -3560.6678 -40827.799 7.8950098e-12 8.6471683e-10 9.2275653e-12 Loop time of 9.12e-07 on 1 procs for 0 steps with 48 atoms 109.6% 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 | | 9.12e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4963739 -3.498 -6.238) to (3.4963739 3.498 6.238) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.238) to (3.4963739 3.4988745 6.238) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4963739 -3.4988745 -6.2395595) to (3.4963739 3.4988745 6.2395595) 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) = 0.29534447 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019306677 estimated relative force accuracy = 5.8141484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.61713875 -3.4908456 69346.849 -4427.0352 -42338.844 -3.3306853e-11 1.0768432e-09 -4.2537204e-12 -80.500811 68440.018 -4369.144 -41785.19 -3.2871309e-11 1.0627616e-09 -4.1980956e-12 Loop time of 9.62e-07 on 1 procs for 0 steps with 48 atoms 311.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.62e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4972477 -3.4988745 -6.2395595) to (3.4972477 3.4988745 6.2395595) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.2395595) to (3.4972477 3.499749 6.2395595) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4972477 -3.499749 -6.241119) to (3.4972477 3.499749 6.241119) 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) = 0.29533243 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019319511 estimated relative force accuracy = 5.8180134e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62116567 -3.4908869 68224.835 -5245.2112 -43314.044 2.9800752e-11 1.0710634e-09 -7.8942775e-11 -80.501766 67332.677 -5176.6209 -42747.637 2.9411055e-11 1.0570574e-09 -7.7910461e-11 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4981216 -3.499749 -6.241119) to (3.4981216 3.499749 6.241119) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.241119) to (3.4981216 3.5006235 6.241119) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4981216 -3.5006235 -6.2426785) to (3.4981216 3.5006235 6.2426785) 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) = 0.29532039 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019332353 estimated relative force accuracy = 5.8218808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62520504 -3.4909234 67106.558 -6061.2942 -44286.434 -1.6707866e-11 1.1483065e-09 1.2848334e-11 -80.502606 66229.023 -5982.0322 -43707.312 -1.6489381e-11 1.1332904e-09 1.2680319e-11 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21296 ave 21296 max 21296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21296 Ave neighs/atom = 443.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4989955 -3.5006235 -6.2426785) to (3.4989955 3.5006235 6.2426785) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.2426785) to (3.4989955 3.501498 6.2426785) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4989955 -3.501498 -6.244238) to (3.4989955 3.501498 6.244238) 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) = 0.29530836 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019345204 estimated relative force accuracy = 5.8257507e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.62925924 -3.4909491 65992.22 -6871.683 -45255.221 1.8223196e-11 1.0991554e-09 -5.7725573e-12 -80.503199 65129.257 -6781.8239 -44663.431 1.7984896e-11 1.084782e-09 -5.6970711e-12 Loop time of 8.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21296 ave 21296 max 21296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21296 Ave neighs/atom = 443.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.4998694 -3.501498 -6.244238) to (3.4998694 3.501498 6.244238) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.244238) to (3.4998694 3.5023725 6.244238) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.4998694 -3.5023725 -6.2457975) to (3.4998694 3.5023725 6.2457975) 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) = 0.29529632 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019358063 estimated relative force accuracy = 5.8296232e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.4 | 9.4 | 9.4 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63332359 -3.4909743 64880.834 -7683.1145 -46221.371 9.4170671e-12 1.6227502e-09 -5.4125001e-11 -80.503782 64032.404 -7582.6444 -45616.947 9.2939226e-12 1.6015299e-09 -5.3417223e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 atoms 389.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.71e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21264 ave 21264 max 21264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21264 Ave neighs/atom = 443 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5007433 -3.5023725 -6.2457975) to (3.5007433 3.5023725 6.2457975) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.2457975) to (3.5007433 3.503247 6.2457975) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5007433 -3.503247 -6.247357) to (3.5007433 3.503247 6.247357) 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) = 0.29293334 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023763815 estimated relative force accuracy = 7.1564022e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.63740381 -3.4909937 63772.999 -8491.6271 -47184.422 -6.2991734e-12 1.5258216e-09 -6.4390967e-12 -80.504229 62939.056 -8380.5844 -46567.404 -6.2168008e-12 1.5058688e-09 -6.3548943e-12 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5016171 -3.503247 -6.247357) to (3.5016171 3.503247 6.247357) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.247357) to (3.5016171 3.5041215 6.247357) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.5016171 -3.5041215 -6.2489165) to (3.5016171 3.5041215 6.2489165) 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) = 0.29527225 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019383806 estimated relative force accuracy = 5.8373755e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64148994 -3.4910058 62668.944 -9298.988 -48144.726 -1.5294466e-11 1.2804138e-09 9.6880947e-11 -80.504508 61849.439 -9177.3876 -47515.15 -1.5094464e-11 1.2636702e-09 9.5614061e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.502491 -3.5041215 -6.2489165) to (3.502491 3.5041215 6.2489165) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.2489165) to (3.502491 3.504996 6.2489165) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.502491 -3.504996 -6.250476) to (3.502491 3.504996 6.250476) 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) = 0.29526021 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019396689 estimated relative force accuracy = 5.8412554e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.6455911 -3.4910145 61568.062 -10103.613 -49101.983 -3.9879112e-11 1.0916378e-09 -3.9799859e-11 -80.504707 60762.953 -9971.4907 -48459.89 -3.9357623e-11 1.0773627e-09 -3.9279407e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5033649 -3.504996 -6.250476) to (3.5033649 3.504996 6.250476) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.250476) to (3.5033649 3.5058705 6.250476) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) 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) = 0.29524818 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019409581 estimated relative force accuracy = 5.8451378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.64970106 -3.4910048 60476.23 -10902.933 -50055.725 -2.4556717e-11 2.8668584e-10 4.7198502e-11 -80.504483 59685.399 -10760.358 -49401.159 -2.4235596e-11 2.8293692e-10 4.6581299e-11 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5042387 -3.5058705 -6.2520355) to (3.5042387 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.2520355) to (3.5042387 3.506745 6.2520355) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5042387 -3.506745 -6.253595) to (3.5042387 3.506745 6.253595) 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) = 0.29523614 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019422482 estimated relative force accuracy = 5.8490227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.65382812 -3.4909968 59382.564 -11700.784 -51006.827 2.2805593e-11 2.428468e-10 -1.2346503e-10 -80.5043 58606.034 -11547.776 -50339.824 2.250737e-11 2.3967116e-10 -1.2185051e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5051126 -3.506745 -6.253595) to (3.5051126 3.506745 6.253595) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.253595) to (3.5051126 3.5076195 6.253595) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5051126 -3.5076195 -6.2551545) to (3.5051126 3.5076195 6.2551545) 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) = 0.29286973 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023847231 estimated relative force accuracy = 7.1815227e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.65797019 -3.4909889 58292 -12498.084 -51955.049 -1.8781558e-11 2.3109241e-10 3.7900538e-11 -80.504117 57529.731 -12334.65 -51275.647 -1.8535956e-11 2.2807048e-10 3.7404923e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5059865 -3.5076195 -6.2551545) to (3.5059865 3.5076195 6.2551545) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.2551545) to (3.5059865 3.508494 6.2551545) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5059865 -3.508494 -6.256714) to (3.5059865 3.508494 6.256714) 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) = 0.29521207 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019448307 estimated relative force accuracy = 5.8567999e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.66211926 -3.4909707 57205.464 -13293.332 -52900.302 8.9298279e-12 1.6312241e-10 -6.7707852e-11 -80.503698 56457.404 -13119.499 -52208.539 8.8130549e-12 1.609893e-10 -6.6822454e-11 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5068604 -3.508494 -6.256714) to (3.5068604 3.508494 6.256714) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.256714) to (3.5068604 3.5093685 6.256714) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5068604 -3.5093685 -6.2582735) to (3.5068604 3.5093685 6.2582735) 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) = 0.29520004 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019461232 estimated relative force accuracy = 5.8606923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.66628219 -3.4909495 56122.137 -14086.636 -53842.664 1.1257668e-11 3.151025e-10 1.1171072e-10 -80.503208 55388.243 -13902.429 -53138.578 1.1110454e-11 3.1098198e-10 1.1024991e-10 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5077342 -3.5093685 -6.2582735) to (3.5077342 3.5093685 6.2582735) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.2582735) to (3.5077342 3.510243 6.2582735) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5077342 -3.510243 -6.259833) to (3.5077342 3.510243 6.259833) 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) = 0.29283157 grid = 12 12 15 stencil order = 5 estimated absolute RMS force accuracy = 0.00023897401 estimated relative force accuracy = 7.1966314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 9702 2160 Generated 3 of 3 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) = 9.363 | 9.363 | 9.363 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67046068 -3.4909241 55042.01 -14877.263 -54782.017 -7.0355196e-12 6.9205357e-10 7.4259842e-11 -80.502622 54322.241 -14682.717 -54065.647 -6.9435179e-12 6.8300377e-10 7.3288766e-11 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5086081 -3.510243 -6.259833) to (3.5086081 3.510243 6.259833) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.259833) to (3.5086081 3.5111175 6.259833) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.5086081 -3.5111175 -6.2613925) to (3.5086081 3.5111175 6.2613925) 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) = 0.29517597 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019487107 estimated relative force accuracy = 5.8684845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67464459 -3.4908884 53967.648 -15666.677 -55718.835 1.9072257e-13 6.6530331e-10 4.8107964e-11 -80.5018 53261.927 -15461.808 -54990.215 1.8822854e-13 6.5660332e-10 4.7478869e-11 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.509482 -3.5111175 -6.2613925) to (3.509482 3.5111175 6.2613925) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.2613925) to (3.509482 3.511992 6.2613925) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.509482 -3.511992 -6.262952) to (3.509482 3.511992 6.262952) 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) = 0.29516394 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019500057 estimated relative force accuracy = 5.8723843e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.67884322 -3.4908396 52897.465 -16452.05 -56648.157 -3.3437531e-11 8.7744529e-10 -1.9452923e-11 -80.500673 52205.738 -16236.911 -55907.384 -3.3000278e-11 8.6597117e-10 -1.9198542e-11 Loop time of 9.82e-07 on 1 procs for 0 steps with 48 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5103559 -3.511992 -6.262952) to (3.5103559 3.511992 6.262952) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.262952) to (3.5103559 3.5128665 6.262952) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5103559 -3.5128665 -6.2645115) to (3.5103559 3.5128665 6.2645115) 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) = 0.29515191 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019513015 estimated relative force accuracy = 5.8762867e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.68305459 -3.4907954 51827.883 -17236.552 -57578.902 -3.2647735e-11 1.0930011e-09 -1.0289056e-10 -80.499655 51150.143 -17011.154 -56825.958 -3.222081e-11 1.0787082e-09 -1.0154508e-10 Loop time of 6.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5112297 -3.5128665 -6.2645115) to (3.5112297 3.5128665 6.2645115) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.2645115) to (3.5112297 3.513741 6.2645115) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5112297 -3.513741 -6.266071) to (3.5112297 3.513741 6.266071) 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) = 0.29513988 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019525982 estimated relative force accuracy = 5.8801915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.68727712 -3.4907363 50762.111 -18017.62 -58500.433 -6.1898064e-12 8.6594742e-10 8.0756739e-12 -80.498291 50098.308 -17782.009 -57735.438 -6.108864e-12 8.5462366e-10 7.9700704e-12 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5121036 -3.513741 -6.266071) to (3.5121036 3.513741 6.266071) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.266071) to (3.5121036 3.5146155 6.266071) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5121036 -3.5146155 -6.2676305) to (3.5121036 3.5146155 6.2676305) 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) = 0.29512784 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019538957 estimated relative force accuracy = 5.8840988e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.69151138 -3.4906822 49698.904 -18797.681 -59425.532 -4.1406089e-12 8.6600358e-10 -5.0986121e-11 -80.497044 49049.005 -18551.869 -58648.44 -4.0864633e-12 8.5467909e-10 -5.0319389e-11 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 439 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5129775 -3.5146155 -6.2676305) to (3.5129775 3.5146155 6.2676305) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.2676305) to (3.5129775 3.51549 6.2676305) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5129775 -3.51549 -6.26919) to (3.5129775 3.51549 6.26919) 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) = 0.29511581 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001955194 estimated relative force accuracy = 5.8880086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_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 0.695758 -3.4906221 48639.461 -19575.911 -60347.855 2.4092665e-11 5.6606181e-10 1.7522366e-11 -80.49566 48003.416 -19319.922 -59558.702 2.3777612e-11 5.5865957e-10 1.7293231e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21072 ave 21072 max 21072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21072 Ave neighs/atom = 439 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 158.70613065969067179 found at scale 1.0022500000000000853 at step number 9 Changing box ... triclinic box = (-3.5033649 -3.51549 -6.26919) to (3.5033649 3.51549 6.26919) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.26919) to (3.5033649 3.5058705 6.26919) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) triclinic box = (-3.5033649 -3.5058705 -6.2520355) to (3.5033649 3.5058705 6.2520355) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524818 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019409581 estimated relative force accuracy = 5.8451378e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 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) = 10.52 | 10.52 | 10.52 Mbytes Step v_fmax_eVperA v_E_eV v_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 -3.4910048 60476.23 -10902.933 -50055.725 -1.9652888e-11 5.2960751e-10 7.6173737e-11 -80.504483 59685.399 -10760.358 -49401.159 -1.9395892e-11 5.2268197e-10 7.5177633e-11 211 0 -3.4999269 120.1245 166.50948 -172.1821 2.2942956e-11 -5.2349662e-09 -2.8650789e-11 -80.710232 118.55366 164.33208 -169.93052 2.2642938e-11 -5.16651e-09 -2.827613e-11 Loop time of 0.342221 on 1 procs for 211 steps with 48 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 = -80.5044833596589 -80.7102324503069 -80.7102324503069 Force two-norm initial, final = 700.80117 2.3801007 Force max component initial, final = 534.73259 1.5530346 Final line search alpha, max atom move = 6.2880924e-08 9.765625e-08 Iterations, force evaluations = 211 231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11325 | 0.11325 | 0.11325 | 0.0 | 33.09 Bond | 0.00099389 | 0.00099389 | 0.00099389 | 0.0 | 0.29 Kspace | 0.075103 | 0.075103 | 0.075103 | 0.0 | 21.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034543 | 0.0034543 | 0.0034543 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.7466e-05 | 8.7466e-05 | 8.7466e-05 | 0.0 | 0.03 Other | | 0.1493 | | | 43.64 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21168 ave 21168 max 21168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21168 Ave neighs/atom = 441 Ave special neighs/atom = 3.3333333 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) = 0.29557002 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018862831 estimated relative force accuracy = 5.6804855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 211 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) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 211 0.76064691 -3.4999269 120.15773 166.46981 -172.12976 4.1706125e-11 -5.2146997e-09 3.3512554e-12 -80.710232 118.58646 164.29293 -169.87887 4.1160745e-11 -5.1465085e-09 3.3074319e-12 300 0.0015067496 -3.5042105 18941.398 -8795.0359 17061.265 -5.9393908e-11 1.1956457e-09 -1.2490863e-10 -80.809014 18693.706 -8680.0255 16838.16 -5.8617229e-11 1.1800105e-09 -1.2327524e-10 Loop time of 0.0741569 on 1 procs for 89 steps with 48 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 = -80.710231902535 -80.8090027069231 -80.8090144077667 Force two-norm initial, final = 90.628877 0.16579091 Force max component initial, final = 17.540935 0.03474647 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 89 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043204 | 0.043204 | 0.043204 | 0.0 | 58.26 Bond | 0.00034335 | 0.00034335 | 0.00034335 | 0.0 | 0.46 Kspace | 0.028911 | 0.028911 | 0.028911 | 0.0 | 38.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013785 | 0.0013785 | 0.0013785 | 0.0 | 1.86 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003206 | | | 0.43 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-3.5580546 -3.5037484 -6.1287704) to (3.5580546 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.1287704) to (3.5580546 3.4862296 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.8299434e-17) triclinic box = (-3.5580546 -3.4862296 -6.0981265) to (3.5580546 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) 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) = 0.29580878 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018616112 estimated relative force accuracy = 5.6061869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14549215 -3.5020515 38163.791 8356.1349 38598.78 -4.2143167e-11 1.3229752e-09 -4.9630359e-11 -80.759228 37664.733 8246.864 38094.034 -4.1592072e-11 1.305675e-09 -4.8981356e-11 Loop time of 8.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5589486 -3.4862296 -6.0981265) to (3.5589486 3.4862296 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0981265) to (3.5589486 3.4871055 6.0981265) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9408269e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7477395e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7957937e-17) triclinic box = (-3.5589486 -3.4871055 -6.0996587) to (3.5589486 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) 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) = 0.29579684 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018628372 estimated relative force accuracy = 5.6098789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.13831053 -3.502212 37177.237 7474.1026 37488.626 2.1974775e-12 1.4298479e-09 6.6304353e-11 -80.762928 36691.08 7376.3657 36998.397 2.1687417e-12 1.4111501e-09 6.5437309e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5598426 -3.4871055 -6.0996587) to (3.5598426 3.4871055 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.0996587) to (3.5598426 3.4879815 6.0996587) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9425708e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7489324e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7975012e-17) triclinic box = (-3.5598426 -3.4879815 -6.1011909) to (3.5598426 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) 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) = 0.2957849 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001864064 estimated relative force accuracy = 5.6135733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.131124 -3.5023628 36190.895 6597.0931 36384.866 -5.1477994e-11 1.6540392e-09 2.4149746e-11 -80.766405 35717.636 6510.8247 35909.07 -5.080483e-11 1.6324098e-09 2.3833946e-11 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5607366 -3.4879815 -6.1011909) to (3.5607366 3.4879815 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1011909) to (3.5607366 3.4888574 6.1011909) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9443147e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7501253e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.7992086e-17) triclinic box = (-3.5607366 -3.4888574 -6.1027231) to (3.5607366 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) 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) = 0.29577296 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018652915 estimated relative force accuracy = 5.6172701e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.12392399 -3.5025157 35207.232 5720.0746 35281.111 -3.509567e-11 2.0084021e-09 1.1625371e-11 -80.76993 34746.836 5645.2747 34819.749 -3.4636734e-11 1.9821388e-09 1.1473349e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5616306 -3.4888574 -6.1027231) to (3.5616306 3.4888574 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1027231) to (3.5616306 3.4897334 6.1027231) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9460587e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7513182e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8009161e-17) triclinic box = (-3.5616306 -3.4897334 -6.1042553) to (3.5616306 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) 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) = 0.29576102 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018665199 estimated relative force accuracy = 5.6209693e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11671344 -3.5026637 34226.266 4845.702 34180.896 -5.6115761e-11 2.1805957e-09 1.2894506e-10 -80.773345 33778.698 4782.336 33733.922 -5.538195e-11 2.1520806e-09 1.2725888e-10 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21584 ave 21584 max 21584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21584 Ave neighs/atom = 449.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5625245 -3.4897334 -6.1042553) to (3.5625245 3.4897334 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1042553) to (3.5625245 3.4906093 6.1042553) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9478026e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.7525111e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8026236e-17) triclinic box = (-3.5625245 -3.4906093 -6.1057875) to (3.5625245 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) 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) = 0.29574908 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018677491 estimated relative force accuracy = 5.6246709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10949245 -3.5028042 33248.608 3973.8853 33084.459 -7.0308851e-11 2.5370703e-09 3.9713487e-12 -80.776584 32813.825 3921.9199 32651.823 -6.938944e-11 2.5038938e-09 3.9194164e-12 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5634185 -3.4906093 -6.1057875) to (3.5634185 3.4906093 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1057875) to (3.5634185 3.4914852 6.1057875) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9495465e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.753704e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8043311e-17) triclinic box = (-3.5634185 -3.4914852 -6.1073197) to (3.5634185 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) 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) = 0.29573714 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018689791 estimated relative force accuracy = 5.6283749e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10226227 -3.5029399 32273.86 3104.5636 31991.414 -4.8107992e-11 2.5576748e-09 6.6136666e-11 -80.779714 31851.823 3063.9661 31573.071 -4.7478897e-11 2.5242288e-09 6.5271815e-11 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5643125 -3.4914852 -6.1073197) to (3.5643125 3.4914852 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1073197) to (3.5643125 3.4923612 6.1073197) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9512905e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7548969e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8060386e-17) triclinic box = (-3.5643125 -3.4923612 -6.1088518) to (3.5643125 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) 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) = 0.2957252 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018702098 estimated relative force accuracy = 5.6320814e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.095022104 -3.5030703 31302.048 2237.8367 30901.828 -8.2615092e-11 3.0762536e-09 -3.0123382e-13 -80.782721 30892.719 2208.5731 30497.733 -8.1534757e-11 3.0360262e-09 -2.9729467e-13 Loop time of 1.142e-06 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21568 ave 21568 max 21568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21568 Ave neighs/atom = 449.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5652065 -3.4923612 -6.1088518) to (3.5652065 3.4923612 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.1088518) to (3.5652065 3.4932371 6.1088518) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9530344e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7560898e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8077461e-17) triclinic box = (-3.5652065 -3.4932371 -6.110384) to (3.5652065 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) 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) = 0.29571326 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018714414 estimated relative force accuracy = 5.6357903e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.087767454 -3.5031907 30333.684 1374.906 29816.435 -9.936099e-11 3.6575207e-09 5.0288769e-11 -80.785497 29937.018 1356.9267 29426.533 -9.8061673e-11 3.6096922e-09 4.9631156e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5661005 -3.4932371 -6.110384) to (3.5661005 3.4932371 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.110384) to (3.5661005 3.494113 6.110384) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9547783e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7572827e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8094536e-17) triclinic box = (-3.5661005 -3.494113 -6.1119162) to (3.5661005 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) 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) = 0.29570132 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018726738 estimated relative force accuracy = 5.6395016e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.080507104 -3.5033085 29367.85 513.33605 28734.094 -8.5213159e-11 3.9540318e-09 1.3762473e-10 -80.788213 28983.815 506.6233 28358.345 -8.4098849e-11 3.902326e-09 1.3582504e-10 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5669945 -3.494113 -6.1119162) to (3.5669945 3.494113 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1119162) to (3.5669945 3.494989 6.1119162) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9565222e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7584756e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8111611e-17) triclinic box = (-3.5669945 -3.494989 -6.1134484) to (3.5669945 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) 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) = 0.29568938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001873907 estimated relative force accuracy = 5.6432153e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.073236862 -3.5034217 28404.975 -345.98888 27654.964 -5.9677744e-11 4.2152055e-09 1.6861916e-10 -80.790824 28033.53 -341.46448 27293.327 -5.8897354e-11 4.1600844e-09 1.6641418e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5678884 -3.494989 -6.1134484) to (3.5678884 3.494989 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1134484) to (3.5678884 3.4958649 6.1134484) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9582662e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7596685e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.8128685e-17) triclinic box = (-3.5678884 -3.4958649 -6.1149806) to (3.5678884 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) 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) = 0.29567745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001875141 estimated relative force accuracy = 5.6469314e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.065956878 -3.5035285 27444.883 -1202.6747 26579.657 -9.8328269e-11 4.6891752e-09 6.8132879e-11 -80.793286 27085.993 -1186.9477 26232.082 -9.7042457e-11 4.6278561e-09 6.7241923e-11 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5687824 -3.4958649 -6.1149806) to (3.5687824 3.4958649 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1149806) to (3.5687824 3.4967409 6.1149806) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.9600101e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7608614e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.814576e-17) triclinic box = (-3.5687824 -3.4967409 -6.1165128) to (3.5687824 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) 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) = 0.29566551 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018763758 estimated relative force accuracy = 5.65065e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.058666355 -3.5036301 26487.708 -2056.9358 25507.814 -6.4107259e-11 4.8215995e-09 6.8189871e-11 -80.795629 26141.336 -2030.0378 25174.255 -6.3268946e-11 4.7585487e-09 6.7298171e-11 Loop time of 9.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5696764 -3.4967409 -6.1165128) to (3.5696764 3.4967409 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.1165128) to (3.5696764 3.4976168 6.1165128) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.961754e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7620543e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.8162835e-17) triclinic box = (-3.5696764 -3.4976168 -6.118045) to (3.5696764 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) 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) = 0.29565357 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018776114 estimated relative force accuracy = 5.6543709e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.051363314 -3.5037107 25539.781 -2906.7559 24440.913 -6.9044369e-11 5.0395327e-09 1.0626244e-10 -80.797489 25205.804 -2868.745 24121.306 -6.8141494e-11 4.973632e-09 1.0487287e-10 Loop time of 8.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21536 ave 21536 max 21536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21536 Ave neighs/atom = 448.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5705704 -3.4976168 -6.118045) to (3.5705704 3.4976168 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.118045) to (3.5705704 3.4984927 6.118045) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9634979e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7632472e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.817991e-17) triclinic box = (-3.5705704 -3.4984927 -6.1195772) to (3.5705704 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) 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) = 0.29564163 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018788478 estimated relative force accuracy = 5.6580943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.044054123 -3.5038007 24588.501 -3756.0079 23375.887 -4.8854515e-11 5.6505791e-09 8.0930005e-11 -80.799564 24266.964 -3706.8915 23070.207 -4.8215657e-11 5.5766879e-09 7.9871705e-11 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5714644 -3.4984927 -6.1195772) to (3.5714644 3.4984927 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1195772) to (3.5714644 3.4993687 6.1195772) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9652419e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.7644401e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.8196985e-17) triclinic box = (-3.5714644 -3.4993687 -6.1211094) to (3.5714644 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) 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) = 0.2956297 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001880085 estimated relative force accuracy = 5.6618202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.036734721 -3.5038851 23639.962 -4602.8986 22314.379 -9.5294198e-11 5.534486e-09 1.7422523e-10 -80.80151 23330.829 -4542.7077 22022.58 -9.4048061e-11 5.462113e-09 1.7194693e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5723584 -3.4993687 -6.1211094) to (3.5723584 3.4993687 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1211094) to (3.5723584 3.5002446 6.1211094) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9669858e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.765633e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.821406e-17) triclinic box = (-3.5723584 -3.5002446 -6.1226416) to (3.5723584 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) 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) = 0.29561776 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001881323 estimated relative force accuracy = 5.6655484e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.029405961 -3.5039642 22694.395 -5447.412 21256.049 -1.2907254e-11 5.728801e-09 1.2049903e-10 -80.803335 22397.626 -5376.1776 20978.089 -1.2738469e-11 5.653887e-09 1.189233e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21456 ave 21456 max 21456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21456 Ave neighs/atom = 447 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5732523 -3.5002446 -6.1226416) to (3.5732523 3.5002446 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1226416) to (3.5732523 3.5011205 6.1226416) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9687297e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7668259e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8231135e-17) triclinic box = (-3.5732523 -3.5011205 -6.1241738) to (3.5732523 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) 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) = 0.29560582 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018825618 estimated relative force accuracy = 5.669279e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.022067491 -3.5040323 21751.877 -6288.8475 20205.037 -4.6433847e-11 6.0528156e-09 1.4917308e-10 -80.804905 21467.434 -6206.6099 19940.821 -4.5826644e-11 5.9736645e-09 1.4722238e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5741463 -3.5011205 -6.1241738) to (3.5741463 3.5011205 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.1241738) to (3.5741463 3.5019965 6.1241738) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9704736e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7680188e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8248209e-17) triclinic box = (-3.5741463 -3.5019965 -6.125706) to (3.5741463 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) 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) = 0.29559389 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018838014 estimated relative force accuracy = 5.6730121e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.014723683 -3.5040966 20811.94 -7126.3199 19153.701 -1.0233092e-10 6.3620803e-09 3.8605071e-11 -80.806389 20539.788 -7033.1309 18903.234 -1.0099276e-10 6.278885e-09 3.8100243e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5750403 -3.5019965 -6.125706) to (3.5750403 3.5019965 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.125706) to (3.5750403 3.5028724 6.125706) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9722176e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7692117e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8265284e-17) triclinic box = (-3.5750403 -3.5028724 -6.1272382) to (3.5750403 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) 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) = 0.29558195 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018850419 estimated relative force accuracy = 5.6767476e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0073663797 -3.5041554 19875.407 -7960.4331 18105.857 -5.1925925e-11 6.4293448e-09 1.2125785e-10 -80.807745 19615.501 -7856.3366 17869.092 -5.1246904e-11 6.34527e-09 1.1967219e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5759343 -3.5028724 -6.1272382) to (3.5759343 3.5028724 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1272382) to (3.5759343 3.5037484 6.1272382) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9739615e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7704046e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8282359e-17) triclinic box = (-3.5759343 -3.5037484 -6.1287704) to (3.5759343 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) 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) = 0.29557002 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018862831 estimated relative force accuracy = 5.6804855e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0015067496 -3.5042105 18941.398 -8795.0359 17061.265 -7.5676639e-11 6.3925156e-09 1.5353499e-10 -80.809014 18693.706 -8680.0255 16838.16 -7.4687036e-11 6.3089224e-09 1.5152725e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5768283 -3.5037484 -6.1287704) to (3.5768283 3.5037484 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1287704) to (3.5768283 3.5046243 6.1287704) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9757054e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7715975e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8299434e-17) triclinic box = (-3.5768283 -3.5046243 -6.1303025) to (3.5768283 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) 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) = 0.29555808 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018875251 estimated relative force accuracy = 5.6842258e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.0073806819 -3.5042578 18010.02 -9626.066 16020.792 -8.2014847e-11 6.7029116e-09 7.5187263e-11 -80.810104 17774.508 -9500.1885 15811.292 -8.0942361e-11 6.6152594e-09 7.4204059e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5777223 -3.5046243 -6.1303025) to (3.5777223 3.5046243 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1303025) to (3.5777223 3.5055002 6.1303025) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9774493e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7727904e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8316509e-17) triclinic box = (-3.5777223 -3.5055002 -6.1318347) to (3.5777223 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) 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) = 0.29554615 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001888768 estimated relative force accuracy = 5.6879686e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.014766368 -3.5042928 17081.684 -10453.215 14988.072 -9.1834439e-11 7.3941645e-09 7.7529823e-11 -80.810911 16858.311 -10316.521 14792.077 -9.0633544e-11 7.2974729e-09 7.6515987e-11 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5786162 -3.5055002 -6.1318347) to (3.5786162 3.5055002 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1318347) to (3.5786162 3.5063762 6.1318347) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9791933e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7739833e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8333584e-17) triclinic box = (-3.5786162 -3.5063762 -6.1333669) to (3.5786162 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) 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) = 0.29553422 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018900116 estimated relative force accuracy = 5.6917138e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.022162521 -3.5043321 16155.836 -11280.803 13953.4 -5.543943e-11 7.5849442e-09 1.0977764e-10 -80.811819 15944.57 -11133.287 13770.935 -5.4714463e-11 7.4857579e-09 1.083421e-10 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5795102 -3.5063762 -6.1333669) to (3.5795102 3.5063762 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1333669) to (3.5795102 3.5072521 6.1333669) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9809372e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7751762e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8350659e-17) triclinic box = (-3.5795102 -3.5072521 -6.1348991) to (3.5795102 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) 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) = 0.29552228 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001891256 estimated relative force accuracy = 5.6954613e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.029566788 -3.5043532 15238.565 -12105.077 12924.587 -4.7768978e-11 8.0384286e-09 1.6122742e-10 -80.812305 15039.294 -11946.782 12755.575 -4.7144316e-11 7.9333123e-09 1.5911909e-10 Loop time of 1.092e-06 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5804042 -3.5072521 -6.1348991) to (3.5804042 3.5072521 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1348991) to (3.5804042 3.508128 6.1348991) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9826811e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.7763691e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8367733e-17) triclinic box = (-3.5804042 -3.508128 -6.1364313) to (3.5804042 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) 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) = 0.29551035 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018925013 estimated relative force accuracy = 5.6992114e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.036980952 -3.5043833 14318.072 -12928.222 11896.353 -5.9015818e-11 8.5254676e-09 5.7995806e-11 -80.812998 14130.838 -12759.163 11740.788 -5.8244084e-11 8.4139824e-09 5.7237411e-11 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5812982 -3.508128 -6.1364313) to (3.5812982 3.508128 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1364313) to (3.5812982 3.509004 6.1364313) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.9844251e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.777562e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8384808e-17) triclinic box = (-3.5812982 -3.509004 -6.1379635) to (3.5812982 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) 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) = 0.29549842 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018937473 estimated relative force accuracy = 5.7029638e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.04440445 -3.5044062 13400.483 -13748.692 10871.515 -6.2545502e-11 8.7252854e-09 2.0684901e-11 -80.813528 13225.249 -13568.904 10729.351 -6.1727611e-11 8.6111872e-09 2.041441e-11 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5821922 -3.509004 -6.1379635) to (3.5821922 3.509004 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1379635) to (3.5821922 3.5098799 6.1379635) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.986169e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7787549e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8401883e-17) triclinic box = (-3.5821922 -3.5098799 -6.1394957) to (3.5821922 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) 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) = 0.29548648 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018949942 estimated relative force accuracy = 5.7067186e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.051837324 -3.504423 12485.89 -14566.843 9849.9721 -2.2085739e-11 9.2142478e-09 4.6433517e-11 -80.813914 12322.615 -14376.356 9721.1667 -2.1796929e-11 9.0937555e-09 4.5826319e-11 Loop time of 9.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5830862 -3.5098799 -6.1394957) to (3.5830862 3.5098799 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1394957) to (3.5830862 3.5107558 6.1394957) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9879129e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7799478e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8418958e-17) triclinic box = (-3.5830862 -3.5107558 -6.1410279) to (3.5830862 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) 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) = 0.29547455 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018962418 estimated relative force accuracy = 5.7104759e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.059279016 -3.5044353 11573.759 -15382.818 8831.6932 -1.0088654e-10 9.2235033e-09 3.9582966e-11 -80.814199 11422.412 -15181.661 8716.2035 -9.9567272e-11 9.10289e-09 3.9065351e-11 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5839801 -3.5107558 -6.1410279) to (3.5839801 3.5107558 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1410279) to (3.5839801 3.5116318 6.1410279) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9896568e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7811407e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8436033e-17) triclinic box = (-3.5839801 -3.5116318 -6.1425601) to (3.5839801 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) 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) = 0.29546262 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018974903 estimated relative force accuracy = 5.7142356e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.066729662 -3.5044419 10664.399 -16196.316 7816.5705 -1.846624e-11 9.5537026e-09 -1.9686737e-11 -80.814351 10524.943 -15984.521 7714.3552 -1.8224762e-11 9.4287714e-09 -1.9429299e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5848741 -3.5116318 -6.1425601) to (3.5848741 3.5116318 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1425601) to (3.5848741 3.5125077 6.1425601) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9914008e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7823336e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8453108e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) 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) = 0.29545069 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018987395 estimated relative force accuracy = 5.7179977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.074190444 -3.5044434 9757.7933 -17007.693 6804.603 -5.8978136e-11 9.665905e-09 -1.3945155e-11 -80.814385 9630.1932 -16785.288 6715.621 -5.8206895e-11 9.5395066e-09 -1.3762798e-11 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5857681 -3.5125077 -6.1440923) to (3.5857681 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1440923) to (3.5857681 3.5133837 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7835265e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8470183e-17) triclinic box = (-3.5857681 -3.5133837 -6.1456245) to (3.5857681 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) 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) = 0.29543876 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018999896 estimated relative force accuracy = 5.7217622e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.081659248 -3.5044379 8853.9569 -17816.577 5796.1223 -2.7335697e-11 1.0085023e-08 -1.4704038e-11 -80.814259 8738.1761 -17583.595 5720.328 -2.6978235e-11 9.9531434e-09 -1.4511757e-11 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21152 ave 21152 max 21152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21152 Ave neighs/atom = 440.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5866621 -3.5133837 -6.1456245) to (3.5866621 3.5133837 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1456245) to (3.5866621 3.5142596 6.1456245) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9948886e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7847194e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8487257e-17) triclinic box = (-3.5866621 -3.5142596 -6.1471567) to (3.5866621 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) 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) = 0.29542683 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019012405 estimated relative force accuracy = 5.7255292e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.089137497 -3.5044281 7952.6491 -18623.157 4790.6626 -5.9683608e-11 1.1027315e-08 6.8576525e-11 -80.814033 7848.6544 -18379.627 4728.0164 -5.8903142e-11 1.0883114e-08 6.7679768e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5875561 -3.5142596 -6.1471567) to (3.5875561 3.5142596 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1471567) to (3.5875561 3.5151355 6.1471567) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9966325e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7859123e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8504332e-17) triclinic box = (-3.5875561 -3.5151355 -6.1486889) to (3.5875561 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) 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) = 0.2954149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019024921 estimated relative force accuracy = 5.7292985e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.096625363 -3.5044139 7054.0931 -19427.714 3788.1886 -2.5763616e-11 1.180201e-08 -5.1069188e-12 -80.813705 6961.8486 -19173.663 3738.6515 -2.5426712e-11 1.1647678e-08 -5.040137e-12 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5884501 -3.5151355 -6.1486889) to (3.5884501 3.5151355 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.1486889) to (3.5884501 3.5160115 6.1486889) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (6.9983765e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7871052e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8521407e-17) triclinic box = (-3.5884501 -3.5160115 -6.150221) to (3.5884501 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) 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) = 0.29540297 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019037446 estimated relative force accuracy = 5.7330703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.10412146 -3.5043914 6158.4654 -20229.763 2789.4738 -4.5885303e-11 1.2369898e-08 -1.0723104e-10 -80.813187 6077.9328 -19965.223 2752.9966 -4.5285273e-11 1.220814e-08 -1.058288e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21136 ave 21136 max 21136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21136 Ave neighs/atom = 440.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.589344 -3.5160115 -6.150221) to (3.589344 3.5160115 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.150221) to (3.589344 3.5168874 6.150221) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0001204e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.7882981e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8538482e-17) triclinic box = (-3.589344 -3.5168874 -6.1517532) to (3.589344 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) 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) = 0.29539104 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019049979 estimated relative force accuracy = 5.7368446e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11162674 -3.5043645 5265.2574 -21029.523 1793.6173 -3.8472506e-11 1.257622e-08 -1.7471249e-10 -80.812565 5196.405 -20754.525 1770.1627 -3.7969411e-11 1.2411765e-08 -1.7242782e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.590238 -3.5168874 -6.1517532) to (3.590238 3.5168874 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1517532) to (3.590238 3.5177633 6.1517532) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0018643e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.789491e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8555557e-17) triclinic box = (-3.590238 -3.5177633 -6.1532854) to (3.590238 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) 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) = 0.29537911 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001906252 estimated relative force accuracy = 5.7406212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.11913486 -3.5043228 4377.7473 -21825.93 804.89062 -5.8108604e-11 1.2684042e-08 3.8640445e-11 -80.811604 4320.5006 -21540.518 794.36528 -5.7348733e-11 1.2518176e-08 3.8135154e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21104 ave 21104 max 21104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21104 Ave neighs/atom = 439.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.591132 -3.5177633 -6.1532854) to (3.591132 3.5177633 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1532854) to (3.591132 3.5186393 6.1532854) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0036082e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7906839e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8572632e-17) triclinic box = (-3.591132 -3.5186393 -6.1548176) to (3.591132 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) 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) = 0.29536718 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019075069 estimated relative force accuracy = 5.7444002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.12665786 -3.5042853 3489.8201 -22621.185 -184.79338 -5.6892705e-11 1.2944961e-08 1.6026453e-10 -80.810739 3444.1846 -22325.374 -182.37689 -5.6148734e-11 1.2775683e-08 1.5816879e-10 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.592026 -3.5186393 -6.1548176) to (3.592026 3.5186393 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1548176) to (3.592026 3.5195152 6.1548176) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0053522e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7918768e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8589707e-17) triclinic box = (-3.592026 -3.5195152 -6.1563498) to (3.592026 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) 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) = 0.29535525 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019087625 estimated relative force accuracy = 5.7481817e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.1341898 -3.5042426 2604.4267 -23414.309 -1171.3113 -2.2409946e-11 1.3585877e-08 1.7238257e-10 -80.809754 2570.3693 -23108.126 -1155.9944 -2.2116897e-11 1.3408218e-08 1.7012837e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.59292 -3.5195152 -6.1563498) to (3.59292 3.5195152 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.1563498) to (3.59292 3.5203912 6.1563498) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.0070961e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7930697e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8606781e-17) triclinic box = (-3.59292 -3.5203912 -6.157882) to (3.59292 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) 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) = 0.29534332 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001910019 estimated relative force accuracy = 5.7519656e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14173122 -3.5041947 1721.7718 -24205.15 -2154.6968 -7.9408706e-11 1.3636836e-08 4.9227521e-11 -80.80865 1699.2567 -23888.625 -2126.5204 -7.8370299e-11 1.3458511e-08 4.8583786e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.593814 -3.5203912 -6.157882) to (3.593814 3.5203912 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.157882) to (3.593814 3.5212671 6.157882) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.00884e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7942626e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8623856e-17) triclinic box = (-3.593814 -3.5212671 -6.1594142) to (3.593814 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) 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) = 0.2953314 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019112763 estimated relative force accuracy = 5.7557519e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 300 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0.14929269 -3.5041274 844.76126 -24988.345 -3133.0532 -1.3581472e-10 1.4078303e-08 5.8993006e-11 -80.807098 833.71454 -24661.579 -3092.0831 -1.3403871e-10 1.3894205e-08 5.822157e-11 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 146.49126613195792856 found at scale 1.0024999999999999467 at step number 10 Changing box ... triclinic box = (-3.5848741 -3.5212671 -6.1594142) to (3.5848741 3.5212671 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1594142) to (3.5848741 3.5125077 6.1594142) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (7.0105839e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7954555e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8640931e-17) triclinic box = (-3.5848741 -3.5125077 -6.1440923) to (3.5848741 3.5125077 6.1440923) with tilt (6.9931447e-18 -4.7835265e-14 -6.8470183e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545069 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018987395 estimated relative force accuracy = 5.7179977e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 300 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) = 10.52 | 10.52 | 10.52 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 300 0 -3.5044434 9757.7933 -17007.693 6804.603 -7.0821695e-11 1.4186863e-08 1.110918e-10 -80.814385 9630.1932 -16785.288 6715.621 -6.9895578e-11 1.4001345e-08 1.0963908e-10 376 0 -3.5051696 74.390678 -762.88909 904.90666 4.8569782e-11 9.5932629e-09 6.1670941e-10 -80.831131 73.417891 -752.913 893.07344 4.7934648e-11 9.4678144e-09 6.0864487e-10 Loop time of 0.153629 on 1 procs for 76 steps with 48 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 = -80.8143846160927 -80.8311310892415 -80.8311310892415 Force two-norm initial, final = 183.68364 8.0726728 Force max component initial, final = 151.51089 6.8376582 Final line search alpha, max atom move = 7.1410597e-09 4.8828125e-08 Iterations, force evaluations = 76 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.050531 | 0.050531 | 0.050531 | 0.0 | 32.89 Bond | 0.0004495 | 0.0004495 | 0.0004495 | 0.0 | 0.29 Kspace | 0.033696 | 0.033696 | 0.033696 | 0.0 | 21.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015746 | 0.0015746 | 0.0015746 | 0.0 | 1.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.0436e-05 | 4.0436e-05 | 4.0436e-05 | 0.0 | 0.03 Other | | 0.06734 | | | 43.83 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 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) = 0.29540971 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067828 estimated relative force accuracy = 5.7422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 376 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 376 0.23009235 -3.5051696 74.128059 -762.89616 477.99454 6.7818422e-11 9.7094266e-09 6.6356626e-10 -80.831131 73.158707 -752.91997 471.74393 6.6931579e-11 9.582459e-09 6.5488898e-10 466 0.0014460859 -3.5054578 4586.1828 -3972.0819 6409.2028 -1.4195943e-11 -3.4084389e-10 -1.2941042e-10 -80.837778 4526.2105 -3920.14 6325.3913 -1.4010306e-11 -3.3638677e-10 -1.2771815e-10 Loop time of 0.0744722 on 1 procs for 90 steps with 48 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 = -80.8311311539175 -80.8377695413771 -80.8377780423708 Force two-norm initial, final = 24.831359 0.21228672 Force max component initial, final = 5.3060556 0.033347533 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 90 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.043167 | 0.043167 | 0.043167 | 0.0 | 57.96 Bond | 0.00034029 | 0.00034029 | 0.00034029 | 0.0 | 0.46 Kspace | 0.029084 | 0.029084 | 0.029084 | 0.0 | 39.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015486 | 0.0015486 | 0.0015486 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003317 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 3 =========================== Changing box ... triclinic box = (-3.5776839 -3.4874207 -6.163043) to (3.5776839 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.163043) to (3.5776839 3.4699836 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3967041e-17) triclinic box = (-3.5776839 -3.4699836 -6.1322278) to (3.5776839 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) 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) = 0.29564938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000188174 estimated relative force accuracy = 5.6668041e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.14080356 -3.5041149 22775.026 13318.096 27073.687 -2.3461108e-11 3.5046943e-10 -2.8093404e-10 -80.80681 22477.203 13143.938 26719.651 -2.3154313e-11 3.4588644e-10 -2.7726034e-10 Loop time of 9.82e-07 on 1 procs for 0 steps with 48 atoms 101.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.82e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5785828 -3.4699836 -6.1322278) to (3.5785828 3.4699836 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1322278) to (3.5785828 3.4708555 6.1322278) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6743505e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8637882e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3747206e-17) triclinic box = (-3.5785828 -3.4708555 -6.1337685) to (3.5785828 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) 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) = 0.29563739 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018829844 estimated relative force accuracy = 5.6705517e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.13386717 -3.5042376 21839.101 12428.752 26007.838 -4.6484948e-11 6.0820448e-10 -2.6414267e-10 -80.809639 21553.517 12266.224 25667.741 -4.5877077e-11 6.0025115e-10 -2.6068855e-10 Loop time of 8.32e-07 on 1 procs for 0 steps with 48 atoms 240.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.32e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5794817 -3.4708555 -6.1337685) to (3.5794817 3.4708555 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1337685) to (3.5794817 3.4717273 6.1337685) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6750224e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8642565e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3758198e-17) triclinic box = (-3.5794817 -3.4717273 -6.1353093) to (3.5794817 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) 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) = 0.29562541 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018842297 estimated relative force accuracy = 5.6743017e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.12691951 -3.5043537 20905.803 11542.123 24945.455 -8.6104756e-11 1.0207456e-09 -4.5415524e-10 -80.812317 20632.423 11391.19 24619.25 -8.4978787e-11 1.0073975e-09 -4.4821637e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5803806 -3.4717273 -6.1353093) to (3.5803806 3.4717273 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1353093) to (3.5803806 3.4725992 6.1353093) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6756943e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8647248e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3769189e-17) triclinic box = (-3.5803806 -3.4725992 -6.1368501) to (3.5803806 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) 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) = 0.29561342 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018854757 estimated relative force accuracy = 5.6780541e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11996158 -3.504466 19975.311 10658.026 23886.504 -1.0302642e-10 1.4447204e-09 -2.4770393e-10 -80.814906 19714.099 10518.654 23574.147 -1.0167917e-10 1.4258281e-09 -2.4446477e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21552 ave 21552 max 21552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21552 Ave neighs/atom = 449 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5812795 -3.4725992 -6.1368501) to (3.5812795 3.4725992 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1368501) to (3.5812795 3.4734711 6.1368501) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6763663e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8651931e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3780181e-17) triclinic box = (-3.5812795 -3.4734711 -6.1383908) to (3.5812795 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) 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) = 0.29560143 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018867226 estimated relative force accuracy = 5.681809e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11299803 -3.5045674 19048.063 9778.4614 22832.774 -6.1972017e-11 1.5213673e-09 -2.5679131e-10 -80.817245 18798.976 9650.5911 22534.196 -6.1161626e-11 1.5014728e-09 -2.5343332e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5821784 -3.4734711 -6.1383908) to (3.5821784 3.4734711 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1383908) to (3.5821784 3.4743429 6.1383908) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6770382e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8656614e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3791173e-17) triclinic box = (-3.5821784 -3.4743429 -6.1399316) to (3.5821784 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) 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) = 0.29558945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018879703 estimated relative force accuracy = 5.6855663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10601726 -3.5046671 18123.171 8899.5805 21780.558 7.956448e-11 1.2258365e-09 -2.8552018e-10 -80.819544 17886.179 8783.203 21495.739 7.8524037e-11 1.2098066e-09 -2.817865e-10 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5830774 -3.4743429 -6.1399316) to (3.5830774 3.4743429 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1399316) to (3.5830774 3.4752148 6.1399316) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6777102e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8661296e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3802165e-17) triclinic box = (-3.5830774 -3.4752148 -6.1414724) to (3.5830774 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) 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) = 0.29557746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018892187 estimated relative force accuracy = 5.6893261e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.099025969 -3.5047619 17201.059 8023.235 20731.819 8.4148147e-11 1.5379127e-09 -3.6670198e-10 -80.82173 16976.125 7918.3173 20460.714 8.3047764e-11 1.5178019e-09 -3.6190672e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5839763 -3.4752148 -6.1414724) to (3.5839763 3.4752148 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1414724) to (3.5839763 3.4760866 6.1414724) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6783821e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8665979e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3813156e-17) triclinic box = (-3.5839763 -3.4760866 -6.1430131) to (3.5839763 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) 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) = 0.29556548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001890468 estimated relative force accuracy = 5.6930883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.092024129 -3.5048387 16287.284 7150.3913 19688.921 5.5503835e-11 2.30077e-09 -2.6897521e-10 -80.823502 16074.299 7056.8875 19431.454 5.4778026e-11 2.2706834e-09 -2.654579e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5848752 -3.4760866 -6.1430131) to (3.5848752 3.4760866 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1430131) to (3.5848752 3.4769585 6.1430131) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.6790541e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8670662e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.3824148e-17) triclinic box = (-3.5848752 -3.4769585 -6.1445539) to (3.5848752 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) 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) = 0.29555349 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018917181 estimated relative force accuracy = 5.696853e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.085011358 -3.5049232 15370.656 6279.0622 18646.624 7.2668691e-11 2.8650045e-09 -3.717862e-10 -80.825449 15169.658 6196.9526 18402.787 7.1718422e-11 2.8275396e-09 -3.6692445e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5857741 -3.4769585 -6.1445539) to (3.5857741 3.4769585 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1445539) to (3.5857741 3.4778303 6.1445539) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.679726e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8675345e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.383514e-17) triclinic box = (-3.5857741 -3.4778303 -6.1460946) to (3.5857741 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) 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) = 0.29554151 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018929691 estimated relative force accuracy = 5.7006201e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.077987518 -3.5049996 14456.792 5410.5034 17608.058 2.4980273e-11 3.4641389e-09 -3.2718561e-10 -80.827212 14267.744 5339.7517 17377.802 2.4653613e-11 3.4188392e-09 -3.2290709e-10 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.586673 -3.4778303 -6.1460946) to (3.586673 3.4778303 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1460946) to (3.586673 3.4787022 6.1460946) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.680398e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8680028e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3846132e-17) triclinic box = (-3.586673 -3.4787022 -6.1476354) to (3.586673 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) 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) = 0.29552953 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018942208 estimated relative force accuracy = 5.7043897e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.070952784 -3.505072 13545.603 4544.5042 16572.577 8.5567051e-11 3.692283e-09 -2.5189392e-10 -80.82888 13368.471 4485.077 16355.862 8.4448113e-11 3.644e-09 -2.4859997e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5875719 -3.4787022 -6.1476354) to (3.5875719 3.4787022 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1476354) to (3.5875719 3.479574 6.1476354) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6810699e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8684711e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3857123e-17) triclinic box = (-3.5875719 -3.479574 -6.1491762) to (3.5875719 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) 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) = 0.29551754 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018954733 estimated relative force accuracy = 5.7081617e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.063908799 -3.5051392 12637.261 3680.8056 15540.394 1.0220364e-10 4.1519162e-09 -2.912246e-10 -80.830431 12472.007 3632.6727 15337.176 1.0086715e-10 4.0976227e-09 -2.8741633e-10 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5884709 -3.479574 -6.1491762) to (3.5884709 3.479574 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1491762) to (3.5884709 3.4804459 6.1491762) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6817419e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8689394e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3868115e-17) triclinic box = (-3.5884709 -3.4804459 -6.1507169) to (3.5884709 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) 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) = 0.29550556 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018967267 estimated relative force accuracy = 5.7119361e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.05684918 -3.5051949 11732.372 2821.1958 14512.348 1.0445095e-10 4.9663449e-09 -3.1669541e-10 -80.831715 11578.951 2784.3038 14322.573 1.0308507e-10 4.9014013e-09 -3.1255407e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21424 ave 21424 max 21424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21424 Ave neighs/atom = 446.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5893698 -3.4804459 -6.1507169) to (3.5893698 3.4804459 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1507169) to (3.5893698 3.4813177 6.1507169) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6824138e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.8694077e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3879107e-17) triclinic box = (-3.5893698 -3.4813177 -6.1522577) to (3.5893698 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) 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) = 0.29549358 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018979809 estimated relative force accuracy = 5.715713e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.049782384 -3.5052504 10829.285 1962.6427 13486.778 1.1762799e-10 5.9029882e-09 -4.0266548e-10 -80.832996 10687.673 1936.9777 13310.415 1.160898e-10 5.8257964e-09 -3.9739993e-10 Loop time of 8.31e-07 on 1 procs for 0 steps with 48 atoms 120.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21392 ave 21392 max 21392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21392 Ave neighs/atom = 445.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5902687 -3.4813177 -6.1522577) to (3.5902687 3.4813177 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1522577) to (3.5902687 3.4821896 6.1522577) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6830858e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.869876e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.3890099e-17) triclinic box = (-3.5902687 -3.4821896 -6.1537984) to (3.5902687 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) 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) = 0.29548159 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018992359 estimated relative force accuracy = 5.7194924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.042706291 -3.505301 9929.039 1106.4959 12464.409 9.5114051e-11 5.9656475e-09 -4.7696503e-10 -80.834162 9799.1996 1092.0266 12301.415 9.387027e-11 5.8876363e-09 -4.7072789e-10 Loop time of 8.82e-07 on 1 procs for 0 steps with 48 atoms 113.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5911676 -3.4821896 -6.1537984) to (3.5911676 3.4821896 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1537984) to (3.5911676 3.4830615 6.1537984) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6837577e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8703442e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.390109e-17) triclinic box = (-3.5911676 -3.4830615 -6.1553392) to (3.5911676 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) 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) = 0.29546961 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019004916 estimated relative force accuracy = 5.7232741e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.035618433 -3.5053446 9031.3754 253.0842 11445.494 1.5293492e-10 5.9330649e-09 -4.9234642e-10 -80.835167 8913.2745 249.77468 11295.825 1.5093503e-10 5.8554798e-09 -4.8590814e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5920665 -3.4830615 -6.1553392) to (3.5920665 3.4830615 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.1553392) to (3.5920665 3.4839333 6.1553392) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6844297e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8708125e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3912082e-17) triclinic box = (-3.5920665 -3.4839333 -6.15688) to (3.5920665 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545763 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019017482 estimated relative force accuracy = 5.7270584e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_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) 466 0.028520711 -3.5053722 8136.6011 -595.06616 10435.138 1.4253853e-10 5.9993682e-09 -4.1215804e-10 -80.835804 8030.2009 -587.28464 10298.68 1.4067459e-10 5.920916e-09 -4.0676836e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5929654 -3.4839333 -6.15688) to (3.5929654 3.4839333 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.15688) to (3.5929654 3.4848052 6.15688) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6851016e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8712808e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3923074e-17) triclinic box = (-3.5929654 -3.4848052 -6.1584207) to (3.5929654 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544565 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019030057 estimated relative force accuracy = 5.730845e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.021412559 -3.505406 7244.291 -1443.7346 9422.5003 1.8595092e-10 6.2584897e-09 -3.6471849e-10 -80.836584 7149.5593 -1424.8553 9299.2847 1.8351929e-10 6.1766491e-09 -3.5994917e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5938644 -3.4848052 -6.1584207) to (3.5938644 3.4848052 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1584207) to (3.5938644 3.485677 6.1584207) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6857736e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8717491e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3934066e-17) triclinic box = (-3.5938644 -3.485677 -6.1599615) to (3.5938644 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543367 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019042639 estimated relative force accuracy = 5.7346341e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.014293492 -3.5054326 6354.6832 -2289.6899 8413.2833 1.8649898e-10 5.9879596e-09 -3.8478749e-10 -80.837197 6271.5847 -2259.7483 8303.265 1.8406018e-10 5.9096567e-09 -3.7975573e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5947633 -3.485677 -6.1599615) to (3.5947633 3.485677 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1599615) to (3.5947633 3.4865489 6.1599615) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6864455e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8722174e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3945057e-17) triclinic box = (-3.5947633 -3.4865489 -6.1615022) to (3.5947633 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542169 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019055229 estimated relative force accuracy = 5.7384257e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0071619884 -3.5054524 5467.4892 -3132.1675 7408.0076 1.038929e-10 6.375568e-09 -4.2392169e-10 -80.837653 5395.9923 -3091.209 7311.135 1.0253432e-10 6.2921964e-09 -4.1837818e-10 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 atoms 344.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.72e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5956622 -3.4865489 -6.1615022) to (3.5956622 3.4865489 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.1615022) to (3.5956622 3.4874207 6.1615022) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6871175e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.8726857e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3956049e-17) triclinic box = (-3.5956622 -3.4874207 -6.163043) to (3.5956622 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540971 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067828 estimated relative force accuracy = 5.7422197e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0014460859 -3.5054578 4586.1828 -3972.0819 6409.2028 1.2677044e-10 6.9047848e-09 -4.7404461e-10 -80.837778 4526.2105 -3920.14 6325.3913 1.251127e-10 6.8144927e-09 -4.6784566e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5965611 -3.4874207 -6.163043) to (3.5965611 3.4874207 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.163043) to (3.5965611 3.4882926 6.163043) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6877894e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.873154e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3967041e-17) triclinic box = (-3.5965611 -3.4882926 -6.1645838) to (3.5965611 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29539773 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019080434 estimated relative force accuracy = 5.7460162e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.0071211219 -3.5054687 3704.398 -4810.8683 5409.5062 1.8133077e-10 7.4678459e-09 -4.3904895e-10 -80.838028 3655.9565 -4747.9578 5338.7676 1.7895955e-10 7.3701908e-09 -4.3330762e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.59746 -3.4882926 -6.1645838) to (3.59746 3.4882926 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1645838) to (3.59746 3.4891644 6.1645838) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6884613e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8736223e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3978033e-17) triclinic box = (-3.59746 -3.4891644 -6.1661245) to (3.59746 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538575 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019093049 estimated relative force accuracy = 5.7498151e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.014280048 -3.5054748 2825.0283 -5647.2302 4412.9693 6.6373433e-11 7.9821568e-09 -4.6900031e-10 -80.838171 2788.0862 -5573.3828 4355.2621 6.5505485e-11 7.8777762e-09 -4.6286732e-10 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5983589 -3.4891644 -6.1661245) to (3.5983589 3.4891644 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1661245) to (3.5983589 3.4900363 6.1661245) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6891333e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8740906e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.3989024e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537377 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019105672 estimated relative force accuracy = 5.7536164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.021454415 -3.5054721 1948.3898 -6479.963 3420.2711 5.0079316e-11 8.0237888e-09 -5.5193746e-10 -80.838107 1922.9112 -6395.2263 3375.5452 4.9424443e-11 7.9188639e-09 -5.4471992e-10 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5992578 -3.4900363 -6.1676653) to (3.5992578 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.1676653) to (3.5992578 3.4909082 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8745588e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4000016e-17) triclinic box = (-3.5992578 -3.4909082 -6.169206) to (3.5992578 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29536179 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019118303 estimated relative force accuracy = 5.7574202e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.028634335 -3.5054649 1076.3177 -7311.6139 2430.0151 8.2745558e-11 8.306376e-09 -4.1736355e-10 -80.837942 1062.243 -7216.0018 2398.2384 8.1663516e-11 8.1977557e-09 -4.119058e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6001568 -3.4909082 -6.169206) to (3.6001568 3.4909082 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.169206) to (3.6001568 3.49178 6.169206) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6904772e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8750271e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4011008e-17) triclinic box = (-3.6001568 -3.49178 -6.1707468) to (3.6001568 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534981 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130942 estimated relative force accuracy = 5.7612264e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.035824939 -3.505454 204.89796 -8140.6915 1442.8644 9.392269e-11 8.9790665e-09 -4.6110525e-10 -80.837691 202.21856 -8034.2379 1423.9964 9.2694488e-11 8.8616496e-09 -4.550755e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6010557 -3.49178 -6.1707468) to (3.6010557 3.49178 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1707468) to (3.6010557 3.4926519 6.1707468) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6911491e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8754954e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4022e-17) triclinic box = (-3.6010557 -3.4926519 -6.1722876) to (3.6010557 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533783 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143589 estimated relative force accuracy = 5.7650351e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.043023139 -3.5054353 -664.16065 -8967.2226 460.59551 7.2496124e-11 9.7188813e-09 -5.0982589e-10 -80.837258 -655.4756 -8849.9606 454.57242 7.1548111e-11 9.5917901e-09 -5.0315904e-10 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6019546 -3.4926519 -6.1722876) to (3.6019546 3.4926519 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1722876) to (3.6019546 3.4935237 6.1722876) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.6918211e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.8759637e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4032992e-17) triclinic box = (-3.6019546 -3.4935237 -6.1738283) to (3.6019546 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532586 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019156245 estimated relative force accuracy = 5.7688462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.050233702 -3.5054138 -1530.636 -9791.6227 -520.33248 8.6112717e-11 1.0277217e-08 -3.7106907e-10 -80.836764 -1510.6203 -9663.5803 -513.52823 8.4986644e-11 1.0142824e-08 -3.662167e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6028535 -3.4935237 -6.1738283) to (3.6028535 3.4935237 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1738283) to (3.6028535 3.4943956 6.1738283) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.692493e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.876432e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4043983e-17) triclinic box = (-3.6028535 -3.4943956 -6.1753691) to (3.6028535 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531388 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168908 estimated relative force accuracy = 5.7726598e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.057455095 -3.5053854 -2393.7917 -10613.689 -1498.2142 6.1785318e-11 1.0773667e-08 -4.5317288e-10 -80.836108 -2362.4888 -10474.897 -1478.6224 6.0977367e-11 1.0632783e-08 -4.4724686e-10 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6037524 -3.4943956 -6.1753691) to (3.6037524 3.4943956 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1753691) to (3.6037524 3.4952674 6.1753691) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.693165e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8769003e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4054975e-17) triclinic box = (-3.6037524 -3.4952674 -6.1769098) to (3.6037524 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953019 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001918158 estimated relative force accuracy = 5.7764758e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.064684651 -3.5053544 -3255.3256 -11433.495 -2473.0451 7.3318187e-11 1.1110583e-08 -4.8766904e-10 -80.835393 -3212.7566 -11283.982 -2440.7058 7.2359425e-11 1.0965293e-08 -4.8129193e-10 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6046513 -3.4952674 -6.1769098) to (3.6046513 3.4952674 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1769098) to (3.6046513 3.4961393 6.1769098) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6938369e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8773686e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4065967e-17) triclinic box = (-3.6046513 -3.4961393 -6.1784506) to (3.6046513 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528993 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919426 estimated relative force accuracy = 5.7802943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.071924978 -3.5053129 -4113.5608 -12247.615 -3444.4996 1.0277779e-10 1.1311827e-08 -4.0035423e-10 -80.834437 -4059.7689 -12087.456 -3399.4568 1.0143379e-10 1.1163905e-08 -3.9511891e-10 Loop time of 8.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6055503 -3.4961393 -6.1784506) to (3.6055503 3.4961393 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1784506) to (3.6055503 3.4970111 6.1784506) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6945089e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8778369e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.4076959e-17) triclinic box = (-3.6055503 -3.4970111 -6.1799914) to (3.6055503 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527795 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206948 estimated relative force accuracy = 5.7841152e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.079175948 -3.5052695 -4969.792 -13062.789 -4413.2306 1.3622075e-10 1.1449669e-08 -4.1878695e-10 -80.833435 -4904.8034 -12891.971 -4355.52 1.3443943e-10 1.1299945e-08 -4.1331059e-10 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6064492 -3.4970111 -6.1799914) to (3.6064492 3.4970111 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1799914) to (3.6064492 3.497883 6.1799914) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6951808e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8783051e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.408795e-17) triclinic box = (-3.6064492 -3.497883 -6.1815321) to (3.6064492 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526598 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219643 estimated relative force accuracy = 5.7879386e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.086433566 -3.5052107 -5816.7442 -13875.458 -5377.3346 1.3302061e-10 1.1369106e-08 -3.1293594e-10 -80.832079 -5740.6802 -13694.012 -5307.0167 1.3128114e-10 1.1220435e-08 -3.0884376e-10 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6073481 -3.497883 -6.1815321) to (3.6073481 3.497883 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1815321) to (3.6073481 3.4987549 6.1815321) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6958528e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8787734e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4098942e-17) triclinic box = (-3.6073481 -3.4987549 -6.1830729) to (3.6073481 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.295254 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019232348 estimated relative force accuracy = 5.7917644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.093703421 -3.5051573 -6668.2481 -14685.716 -6339.9976 6.6606911e-11 1.1445944e-08 -4.4068811e-10 -80.830848 -6581.0492 -14493.675 -6257.0912 6.573591e-11 1.1296268e-08 -4.3492535e-10 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.608247 -3.4987549 -6.1830729) to (3.608247 3.4987549 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1830729) to (3.608247 3.4996267 6.1830729) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6965247e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.8792417e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4109934e-17) triclinic box = (-3.608247 -3.4996267 -6.1846137) to (3.608247 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524203 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001924506 estimated relative force accuracy = 5.7955926e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10097906 -3.5050951 -7516.8821 -15491.903 -7299.687 1.1866739e-10 1.1658413e-08 -4.3967332e-10 -80.829413 -7418.5858 -15289.319 -7204.2309 1.1711561e-10 1.1505959e-08 -4.3392383e-10 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6091459 -3.4996267 -6.1846137) to (3.6091459 3.4996267 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1846137) to (3.6091459 3.5004986 6.1846137) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6971967e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.87971e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4120926e-17) triclinic box = (-3.6091459 -3.5004986 -6.1861544) to (3.6091459 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523005 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001925778 estimated relative force accuracy = 5.7994233e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.10826846 -3.5050303 -8363.3415 -16297.713 -8256.2098 8.1707918e-11 1.1854948e-08 -4.3570297e-10 -80.82792 -8253.9764 -16084.593 -8148.2456 8.0639445e-11 1.1699924e-08 -4.300054e-10 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21040 ave 21040 max 21040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21040 Ave neighs/atom = 438.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6100448 -3.5004986 -6.1861544) to (3.6100448 3.5004986 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1861544) to (3.6100448 3.5013704 6.1861544) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6978686e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8801783e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4131917e-17) triclinic box = (-3.6100448 -3.5013704 -6.1876952) to (3.6100448 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521808 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270509 estimated relative force accuracy = 5.8032564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.11556953 -3.5049571 -9207.0822 -17100.964 -9206.3045 1.0642166e-10 1.2324725e-08 -5.7597208e-10 -80.826231 -9086.6836 -16877.339 -9085.9161 1.0503001e-10 1.2163557e-08 -5.6844025e-10 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6109437 -3.5013704 -6.1876952) to (3.6109437 3.5013704 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1876952) to (3.6109437 3.5022423 6.1876952) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6985406e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8806466e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4142909e-17) triclinic box = (-3.6109437 -3.5022423 -6.1892359) to (3.6109437 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520611 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019283245 estimated relative force accuracy = 5.807092e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.12287797 -3.5048835 -10048.651 -17902.373 -10157.161 1.1118983e-10 1.2186575e-08 -4.9853859e-10 -80.824535 -9917.2478 -17668.268 -10024.339 1.0973583e-10 1.2027214e-08 -4.9201934e-10 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6118427 -3.5022423 -6.1892359) to (3.6118427 3.5022423 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1892359) to (3.6118427 3.5031141 6.1892359) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6992125e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8811149e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4153901e-17) triclinic box = (-3.6118427 -3.5031141 -6.1907767) to (3.6118427 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519413 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001929599 estimated relative force accuracy = 5.8109301e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.13019666 -3.5048028 -10887.691 -18701.357 -11104.797 8.9450381e-11 1.2511306e-08 -5.7961553e-10 -80.822674 -10745.315 -18456.804 -10959.582 8.8280662e-11 1.2347699e-08 -5.7203606e-10 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20976 ave 20976 max 20976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20976 Ave neighs/atom = 437 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6127416 -3.5031141 -6.1907767) to (3.6127416 3.5031141 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1907767) to (3.6127416 3.503986 6.1907767) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.6998845e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8815832e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4164893e-17) triclinic box = (-3.6127416 -3.503986 -6.1923175) to (3.6127416 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518216 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308743 estimated relative force accuracy = 5.8147705e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.1375246 -3.5047172 -11724.4 -19497.939 -12049.492 7.2284227e-11 1.3015413e-08 -4.8024685e-10 -80.820699 -11571.083 -19242.97 -11891.924 7.1338986e-11 1.2845214e-08 -4.7396679e-10 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20912 ave 20912 max 20912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20912 Ave neighs/atom = 435.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6136405 -3.503986 -6.1923175) to (3.6136405 3.503986 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1923175) to (3.6136405 3.5048578 6.1923175) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7005564e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8820515e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4175884e-17) triclinic box = (-3.6136405 -3.5048578 -6.1938582) to (3.6136405 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517019 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321504 estimated relative force accuracy = 5.8186135e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 466 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0.14486414 -3.5046243 -12557.315 -20292.068 -12991.229 2.3698761e-11 1.3370845e-08 -2.3793305e-10 -80.818557 -12393.106 -20026.714 -12821.347 2.3388859e-11 1.3195998e-08 -2.3482166e-10 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 435 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 365.58997545178891642 found at scale 1.0007500000000000284 at step number 3 Changing box ... triclinic box = (-3.5983589 -3.5048578 -6.1938582) to (3.5983589 3.5048578 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1938582) to (3.5983589 3.4900363 6.1938582) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.7012283e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8825197e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4186876e-17) triclinic box = (-3.5983589 -3.4900363 -6.1676653) to (3.5983589 3.4900363 6.1676653) with tilt (2.6898052e-16 1.8745588e-14 -4.4000016e-17) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537377 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019105672 estimated relative force accuracy = 5.7536164e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 466 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 466 0 -3.5054721 1948.3898 -6479.963 3420.2711 7.5882076e-11 1.3561859e-08 -4.1372666e-10 -80.838107 1922.9112 -6395.2263 3375.5452 7.4889786e-11 1.3384514e-08 -4.0831647e-10 487 0 -3.5055591 455.84883 -2603.8654 1584.0004 2.1774338e-12 1.4591612e-08 -2.4006519e-10 -80.840115 449.88781 -2569.8153 1563.2868 2.1489601e-12 1.4400802e-08 -2.3692593e-10 Loop time of 0.0702899 on 1 procs for 21 steps with 48 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 = -80.8381073592702 -80.8401149047539 -80.8401149047539 Force two-norm initial, final = 67.482322 27.345821 Force max component initial, final = 57.793238 23.255398 Final line search alpha, max atom move = 5.2491174e-10 1.2207031e-08 Iterations, force evaluations = 21 47 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023373 | 0.023373 | 0.023373 | 0.0 | 33.25 Bond | 0.00020162 | 0.00020162 | 0.00020162 | 0.0 | 0.29 Kspace | 0.015471 | 0.015471 | 0.015471 | 0.0 | 22.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00080897 | 0.00080897 | 0.00080897 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.787e-05 | 1.787e-05 | 1.787e-05 | 0.0 | 0.03 Other | | 0.03042 | | | 43.27 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 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) = 0.29536122 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130583 estimated relative force accuracy = 5.7611182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 487 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 487 0.05017922 -3.5055591 455.82886 -2603.8648 1549.4722 8.5532146e-11 1.4930943e-08 3.3952853e-11 -80.840115 449.86811 -2569.8148 1529.2102 8.4413665e-11 1.4735695e-08 3.3508861e-11 569 0.0015185727 -3.5055829 1537.3998 -3233.2144 3329.4912 1.0576396e-10 -1.1547682e-09 1.5279069e-10 -80.840664 1517.2956 -3190.9345 3285.9523 1.0438091e-10 -1.1396676e-09 1.5079269e-10 Loop time of 0.0681455 on 1 procs for 82 steps with 48 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 = -80.8401149134217 -80.8406624392482 -80.8406638936422 Force two-norm initial, final = 5.9686746 0.22825701 Force max component initial, final = 1.1571603 0.035019118 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 82 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039392 | 0.039392 | 0.039392 | 0.0 | 57.81 Bond | 0.00031751 | 0.00031751 | 0.00031751 | 0.0 | 0.47 Kspace | 0.026684 | 0.026684 | 0.026684 | 0.0 | 39.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0014299 | 0.0014299 | 0.0014299 | 0.0 | 2.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003216 | | | 0.47 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 4 =========================== Changing box ... triclinic box = (-3.5819106 -3.4839914 -6.1735411) to (3.5819106 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1735411) to (3.5819106 3.4665715 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8816098e-16) triclinic box = (-3.5819106 -3.4665715 -6.1426734) to (3.5819106 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29560117 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001887902 estimated relative force accuracy = 5.6853609e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13979163 -3.5044635 19491.948 14055.537 23735.335 3.165384e-10 -5.7655794e-10 6.1431661e-10 -80.814848 19237.057 13871.736 23424.955 3.1239911e-10 -5.6901844e-10 6.0628336e-10 Loop time of 1.011e-06 on 1 procs for 0 steps with 48 atoms 98.9% 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 | | 1.011e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5828105 -3.4665715 -6.1426734) to (3.5828105 3.4665715 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1426734) to (3.5828105 3.4674425 6.1426734) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4900098e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.1491505e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8322018e-16) triclinic box = (-3.5828105 -3.4674425 -6.1442168) to (3.5828105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29558917 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018891521 estimated relative force accuracy = 5.6891255e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13290646 -3.5045743 18568.012 13166.299 22683 3.3065233e-10 2.5279867e-10 1.3127899e-09 -80.817404 18325.203 12994.127 22386.38 3.2632848e-10 2.4949289e-10 1.2956229e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5837105 -3.4674425 -6.1442168) to (3.5837105 3.4674425 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1442168) to (3.5837105 3.4683135 6.1442168) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4903842e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.150193e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8346722e-16) triclinic box = (-3.5837105 -3.4683135 -6.1457601) to (3.5837105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557717 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001890403 estimated relative force accuracy = 5.6928925e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12600994 -3.5046799 17646.904 12279.615 21633.918 5.0078067e-10 9.3043536e-10 1.4874538e-09 -80.81984 17416.14 12119.038 21351.017 4.942321e-10 9.1826831e-10 1.4680028e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5846105 -3.4683135 -6.1457601) to (3.5846105 3.4683135 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1457601) to (3.5846105 3.4691845 6.1457601) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4907585e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.1512355e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.8371426e-16) triclinic box = (-3.5846105 -3.4691845 -6.1473035) to (3.5846105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556517 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018916547 estimated relative force accuracy = 5.696662e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.11910733 -3.5047656 16734.057 11398.309 20592.541 6.7966174e-10 1.4329822e-09 1.6829071e-09 -80.821816 16515.23 11249.256 20323.258 6.7077398e-10 1.4142435e-09 1.6609002e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5855105 -3.4691845 -6.1473035) to (3.5855105 3.4691845 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1473035) to (3.5855105 3.4700555 6.1473035) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4911329e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.152278e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.839613e-16) triclinic box = (-3.5855105 -3.4700555 -6.1488469) to (3.5855105 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555317 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018929072 estimated relative force accuracy = 5.7004339e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.11218899 -3.5048599 15818.445 10516.807 19550.24 7.9234023e-10 1.5714912e-09 1.7903767e-09 -80.823989 15611.591 10379.282 19294.587 7.8197901e-10 1.5509412e-09 1.7669644e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5864104 -3.4700555 -6.1488469) to (3.5864104 3.4700555 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1488469) to (3.5864104 3.4709265 6.1488469) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4915073e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.1533205e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8420834e-16) triclinic box = (-3.5864104 -3.4709265 -6.1503903) to (3.5864104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554117 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018941606 estimated relative force accuracy = 5.7042083e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10525821 -3.5049481 14905.551 9637.9088 18511.368 9.2692373e-10 2.030091e-09 1.8636937e-09 -80.826023 14710.635 9511.8764 18269.3 9.148026e-10 2.0035441e-09 1.8393227e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5873104 -3.4709265 -6.1503903) to (3.5873104 3.4709265 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1503903) to (3.5873104 3.4717975 6.1503903) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.4918817e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.154363e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8445538e-16) triclinic box = (-3.5873104 -3.4717975 -6.1519337) to (3.5873104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552917 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018954147 estimated relative force accuracy = 5.7079851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.098317144 -3.5050315 13995.158 8761.8754 17475.683 1.0143159e-09 2.7771405e-09 2.0754441e-09 -80.827947 13812.147 8647.2987 17247.158 1.0010519e-09 2.7408246e-09 2.0483041e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5882104 -3.4717975 -6.1519337) to (3.5882104 3.4717975 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1519337) to (3.5882104 3.4726685 6.1519337) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.492256e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.1554055e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8470242e-16) triclinic box = (-3.5882104 -3.4726685 -6.1534771) to (3.5882104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551717 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018966697 estimated relative force accuracy = 5.7117644e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.091365281 -3.505109 13087.77 7888.0455 16443.563 1.1079078e-09 3.8863954e-09 2.2356241e-09 -80.829734 12916.625 7784.8956 16228.535 1.09342e-09 3.8355741e-09 2.2063895e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5891104 -3.4726685 -6.1534771) to (3.5891104 3.4726685 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1534771) to (3.5891104 3.4735395 6.1534771) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4926304e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.156448e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.8494946e-16) triclinic box = (-3.5891104 -3.4735395 -6.1550205) to (3.5891104 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29550517 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018979254 estimated relative force accuracy = 5.7155461e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.084401574 -3.50518 12183.127 7017.0846 15414.625 1.0698458e-09 4.834768e-09 2.7550166e-09 -80.831372 12023.811 6925.3241 15213.053 1.0558557e-09 4.7715451e-09 2.71899e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21488 ave 21488 max 21488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21488 Ave neighs/atom = 447.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5900103 -3.4735395 -6.1550205) to (3.5900103 3.4735395 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1550205) to (3.5900103 3.4744105 6.1550205) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4930048e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.1574905e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.851965e-16) triclinic box = (-3.5900103 -3.4744105 -6.1565638) to (3.5900103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549317 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001899182 estimated relative force accuracy = 5.7193303e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.077427591 -3.5052469 11280.798 6148.5212 14388.902 1.151627e-09 6.0598215e-09 3.1553113e-09 -80.832914 11133.282 6068.1186 14200.742 1.1365675e-09 5.9805788e-09 3.1140501e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 48 atoms 216.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5909103 -3.4744105 -6.1565638) to (3.5909103 3.4744105 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1565638) to (3.5909103 3.4752815 6.1565638) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4933792e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.158533e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8544354e-16) triclinic box = (-3.5909103 -3.4752815 -6.1581072) to (3.5909103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548118 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019004394 estimated relative force accuracy = 5.7231169e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.070442277 -3.5053084 10381.234 5282.4307 13366.334 1.22203e-09 7.0544259e-09 3.5080495e-09 -80.834333 10245.481 5213.3538 13191.546 1.2060499e-09 6.962177e-09 3.4621757e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5918103 -3.4752815 -6.1581072) to (3.5918103 3.4752815 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1581072) to (3.5918103 3.4761525 6.1581072) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4937535e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.1595755e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8569058e-16) triclinic box = (-3.5918103 -3.4761525 -6.1596506) to (3.5918103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546918 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019016977 estimated relative force accuracy = 5.726906e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.063446261 -3.5053635 9484.5264 4419.0413 12347.108 1.3491825e-09 7.5627558e-09 4.0376149e-09 -80.835604 9360.4997 4361.2547 12185.648 1.3315396e-09 7.4638597e-09 3.9848161e-09 Loop time of 9.22e-07 on 1 procs for 0 steps with 48 atoms 108.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.22e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5927103 -3.4761525 -6.1596506) to (3.5927103 3.4761525 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.1596506) to (3.5927103 3.4770235 6.1596506) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4941279e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.160618e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8593762e-16) triclinic box = (-3.5927103 -3.4770235 -6.161194) to (3.5927103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545718 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019029567 estimated relative force accuracy = 5.7306976e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.056436503 -3.5054092 8590.8688 3559.4197 11331.682 1.4687306e-09 7.7521719e-09 4.5662921e-09 -80.836657 8478.5283 3512.8741 11183.501 1.4495244e-09 7.6507988e-09 4.5065799e-09 Loop time of 6.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5936103 -3.4770235 -6.161194) to (3.5936103 3.4770235 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.161194) to (3.5936103 3.4778945 6.161194) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4945023e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.1616605e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.8618466e-16) triclinic box = (-3.5936103 -3.4778945 -6.1627374) to (3.5936103 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544519 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019042165 estimated relative force accuracy = 5.7344916e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.049418395 -3.5054541 7699.3847 2700.8504 10318.815 1.5452951e-09 8.8497523e-09 4.5268465e-09 -80.837693 7598.7019 2665.5321 10183.878 1.5250877e-09 8.7340264e-09 4.4676501e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5945102 -3.4778945 -6.1627374) to (3.5945102 3.4778945 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1627374) to (3.5945102 3.4787655 6.1627374) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.4948766e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.162703e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.864317e-16) triclinic box = (-3.5945102 -3.4787655 -6.1642808) to (3.5945102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543319 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019054772 estimated relative force accuracy = 5.738288e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.042390386 -3.5054819 6810.7639 1847.9571 9314.6532 1.6124777e-09 9.6771243e-09 4.7207949e-09 -80.838334 6721.7013 1823.7919 9192.8479 1.5913918e-09 9.5505791e-09 4.6590623e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5954102 -3.4787655 -6.1642808) to (3.5954102 3.4787655 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1642808) to (3.5954102 3.4796365 6.1642808) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.495251e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.1637455e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8667874e-16) triclinic box = (-3.5954102 -3.4796365 -6.1658241) to (3.5954102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542119 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019067387 estimated relative force accuracy = 5.7420869e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.035358487 -3.505504 5927.6831 995.71321 8312.6436 1.8052977e-09 1.0466829e-08 5.0489017e-09 -80.838842 5850.1684 982.69254 8203.9414 1.7816903e-09 1.0329957e-08 4.9828786e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5963102 -3.4796365 -6.1658241) to (3.5963102 3.4796365 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1658241) to (3.5963102 3.4805075 6.1658241) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4956254e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.164788e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8692578e-16) triclinic box = (-3.5963102 -3.4805075 -6.1673675) to (3.5963102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2954092 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001908001 estimated relative force accuracy = 5.7458883e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.028308442 -3.5055314 5044.0657 144.74654 7309.5629 2.0317151e-09 1.081389e-08 5.6931951e-09 -80.839476 4978.1058 142.85372 7213.9777 2.0051469e-09 1.067248e-08 5.6187467e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5972102 -3.4805075 -6.1673675) to (3.5972102 3.4805075 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1673675) to (3.5972102 3.4813785 6.1673675) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4959998e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.1658305e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8717282e-16) triclinic box = (-3.5972102 -3.4813785 -6.1689109) to (3.5972102 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953972 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019092641 estimated relative force accuracy = 5.7496921e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.021248609 -3.5055541 4162.8981 -703.7219 6309.5813 2.1634892e-09 1.0877051e-08 5.8194574e-09 -80.839999 4108.461 -694.51951 6227.0726 2.1351978e-09 1.0734815e-08 5.7433579e-09 Loop time of 6.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5981101 -3.4813785 -6.1689109) to (3.5981101 3.4813785 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1689109) to (3.5981101 3.4822495 6.1689109) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4963741e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.166873e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.8741986e-16) triclinic box = (-3.5981101 -3.4822495 -6.1704543) to (3.5981101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538521 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001910528 estimated relative force accuracy = 5.7534983e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.014177587 -3.5055714 3284.509 -1549.7912 5312.6984 2.2225046e-09 1.1009817e-08 6.2761053e-09 -80.840399 3241.5584 -1529.525 5243.2257 2.1934415e-09 1.0865845e-08 6.1940343e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5990101 -3.4822495 -6.1704543) to (3.5990101 3.4822495 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1704543) to (3.5990101 3.4831205 6.1704543) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4967485e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.1679155e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.876669e-16) triclinic box = (-3.5990101 -3.4831205 -6.1719977) to (3.5990101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537322 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019117927 estimated relative force accuracy = 5.757307e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0070927742 -3.5055768 2410.8067 -2392.0033 4319.9557 2.2865116e-09 1.1314406e-08 6.5828023e-09 -80.840521 2379.2813 -2360.7237 4263.4648 2.2566115e-09 1.1166451e-08 6.4967208e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5999101 -3.4831205 -6.1719977) to (3.5999101 3.4831205 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1719977) to (3.5999101 3.4839914 6.1719977) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4971229e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.168958e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8791394e-16) triclinic box = (-3.5999101 -3.4839914 -6.1735411) to (3.5999101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29536122 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130583 estimated relative force accuracy = 5.7611182e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0015185727 -3.5055829 1537.3998 -3233.2144 3329.4912 2.4151746e-09 1.169576e-08 6.71837e-09 -80.840664 1517.2956 -3190.9345 3285.9523 2.383592e-09 1.1542818e-08 6.6305157e-09 Loop time of 9.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6008101 -3.4839914 -6.1735411) to (3.6008101 3.4839914 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1735411) to (3.6008101 3.4848624 6.1735411) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4974973e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.1700005e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8816098e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534923 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143246 estimated relative force accuracy = 5.7649318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0071001303 -3.5055797 666.7667 -4071.4379 2343.9207 2.5299247e-09 1.2633788e-08 7.0193683e-09 -80.84059 658.04757 -4018.1968 2313.2698 2.4968415e-09 1.2468579e-08 6.9275779e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6017101 -3.4848624 -6.1750845) to (3.6017101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1750845) to (3.6017101 3.4857334 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.171043e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8840802e-16) triclinic box = (-3.6017101 -3.4857334 -6.1766278) to (3.6017101 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533724 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019155918 estimated relative force accuracy = 5.7687479e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.0142152 -3.5055725 -201.43839 -4906.6108 1360.4885 2.5351173e-09 1.3297431e-08 7.3518658e-09 -80.840423 -198.80423 -4842.4484 1342.6978 2.5019663e-09 1.3123544e-08 7.2557274e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.60261 -3.4857334 -6.1766278) to (3.60261 3.4857334 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1766278) to (3.60261 3.4866044 6.1766278) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.498246e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.1720855e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.8865506e-16) triclinic box = (-3.60261 -3.4866044 -6.1781712) to (3.60261 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532524 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168598 estimated relative force accuracy = 5.7725664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.02133896 -3.5055599 -1066.4313 -5740.3488 379.53516 2.5976531e-09 1.3440507e-08 7.184555e-09 -80.840132 -1052.4859 -5665.2838 374.57208 2.5636843e-09 1.3264749e-08 7.0906045e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.60351 -3.4866044 -6.1781712) to (3.60351 3.4866044 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1781712) to (3.60351 3.4874754 6.1781712) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4986204e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.173128e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.889021e-16) triclinic box = (-3.60351 -3.4874754 -6.1797146) to (3.60351 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531325 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181286 estimated relative force accuracy = 5.7763874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.028472839 -3.5055445 -1929.6129 -6571.8826 -598.67307 2.7655869e-09 1.4130062e-08 7.6638006e-09 -80.839778 -1904.3799 -6485.9439 -590.84438 2.7294221e-09 1.3945287e-08 7.5635831e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.60441 -3.4874754 -6.1797146) to (3.60441 3.4874754 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.1797146) to (3.60441 3.4883464 6.1797146) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4989948e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.1741705e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8914914e-16) triclinic box = (-3.60441 -3.4883464 -6.181258) to (3.60441 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29530126 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019193983 estimated relative force accuracy = 5.7802108e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.035615386 -3.5055248 -2790.204 -7401.0821 -1573.759 2.7483644e-09 1.4250324e-08 7.6767955e-09 -80.839324 -2753.7173 -7304.3001 -1553.1794 2.7124248e-09 1.4063976e-08 7.5764081e-09 Loop time of 8.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.60531 -3.4883464 -6.181258) to (3.60531 3.4883464 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.181258) to (3.60531 3.4892174 6.181258) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4993691e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.175213e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8939618e-16) triclinic box = (-3.60531 -3.4892174 -6.1828014) to (3.60531 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528927 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206687 estimated relative force accuracy = 5.7840367e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.042769667 -3.5054972 -3648.2033 -8227.7033 -2545.585 2.7309985e-09 1.4456099e-08 7.9362631e-09 -80.838686 -3600.4968 -8120.1119 -2512.297 2.6952859e-09 1.4267061e-08 7.8324827e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6062099 -3.4892174 -6.1828014) to (3.6062099 3.4892174 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1828014) to (3.6062099 3.4900884 6.1828014) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.4997435e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.1762555e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8964322e-16) triclinic box = (-3.6062099 -3.4900884 -6.1843448) to (3.6062099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527728 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219399 estimated relative force accuracy = 5.787865e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.049933997 -3.5054653 -4503.8501 -9052.0653 -3514.4666 2.8826134e-09 1.4551551e-08 8.2991561e-09 -80.837951 -4444.9545 -8933.6938 -3468.5088 2.8449183e-09 1.4361264e-08 8.1906303e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6071099 -3.4900884 -6.1843448) to (3.6071099 3.4900884 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1843448) to (3.6071099 3.4909594 6.1843448) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5001179e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.177298e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.8989026e-16) triclinic box = (-3.6071099 -3.4909594 -6.1858882) to (3.6071099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526529 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001923212 estimated relative force accuracy = 5.7916958e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.057106316 -3.5054181 -5349.9739 -9874.0152 -4478.9105 2.943046e-09 1.4913047e-08 8.7977505e-09 -80.836863 -5280.0137 -9744.8953 -4420.341 2.9045606e-09 1.4718033e-08 8.6827047e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6080099 -3.4909594 -6.1858882) to (3.6080099 3.4909594 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1858882) to (3.6080099 3.4918304 6.1858882) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5004923e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.1783405e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.901373e-16) triclinic box = (-3.6080099 -3.4918304 -6.1874315) to (3.6080099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2952533 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019244849 estimated relative force accuracy = 5.7955291e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.06429086 -3.505375 -6200.6153 -10693.515 -5441.6801 3.0691093e-09 1.5466911e-08 9.2580702e-09 -80.835868 -6119.5315 -10553.679 -5370.5207 3.0289754e-09 1.5264654e-08 9.1370049e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6089099 -3.4918304 -6.1874315) to (3.6089099 3.4918304 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1874315) to (3.6089099 3.4927014 6.1874315) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.5008666e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.179383e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9038434e-16) triclinic box = (-3.6089099 -3.4927014 -6.1889749) to (3.6089099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524131 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019257586 estimated relative force accuracy = 5.7993648e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.071485361 -3.5053264 -7048.5953 -11510.746 -6401.4398 3.2351448e-09 1.6527378e-08 9.723005e-09 -80.834748 -6956.4227 -11360.223 -6317.7298 3.1928397e-09 1.6311254e-08 9.5958599e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6098099 -3.4927014 -6.1889749) to (3.6098099 3.4927014 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1889749) to (3.6098099 3.4935724 6.1889749) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.501241e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.1804255e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9063138e-16) triclinic box = (-3.6098099 -3.4935724 -6.1905183) to (3.6098099 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522932 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270331 estimated relative force accuracy = 5.8032029e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.078690259 -3.5052739 -7894.3908 -12325.77 -7358.2704 3.3486547e-09 1.6557415e-08 9.8051734e-09 -80.833536 -7791.158 -12164.589 -7262.0483 3.3048653e-09 1.6340898e-08 9.6769538e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21120 ave 21120 max 21120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21120 Ave neighs/atom = 440 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6107098 -3.4935724 -6.1905183) to (3.6107098 3.4935724 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1905183) to (3.6107098 3.4944434 6.1905183) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5016154e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.181468e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9087842e-16) triclinic box = (-3.6107098 -3.4944434 -6.1920617) to (3.6107098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521733 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019283084 estimated relative force accuracy = 5.8070436e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.085906281 -3.5052109 -8737.2472 -13138.086 -8308.522 3.5939872e-09 1.6943095e-08 1.013994e-08 -80.832085 -8622.9925 -12966.283 -8199.8737 3.5469896e-09 1.6721535e-08 1.0007343e-08 Loop time of 6.81e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6116098 -3.4944434 -6.1920617) to (3.6116098 3.4944434 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1920617) to (3.6116098 3.4953144 6.1920617) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5019898e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.1825105e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.9112546e-16) triclinic box = (-3.6116098 -3.4953144 -6.1936051) to (3.6116098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520534 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019295846 estimated relative force accuracy = 5.8108866e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.09313033 -3.5051436 -9577.3265 -13945.459 -9259.157 3.7282668e-09 1.6899888e-08 1.0603379e-08 -80.830533 -9452.0864 -13763.098 -9138.0775 3.6795132e-09 1.6678893e-08 1.0464721e-08 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6125098 -3.4953144 -6.1936051) to (3.6125098 3.4953144 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1936051) to (3.6125098 3.4961854 6.1936051) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5023641e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.183553e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.913725e-16) triclinic box = (-3.6125098 -3.4961854 -6.1951485) to (3.6125098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519335 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308615 estimated relative force accuracy = 5.8147321e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10036553 -3.5050733 -10415.633 -14753.329 -10206.917 3.7971752e-09 1.7083503e-08 1.0863857e-08 -80.828912 -10279.43 -14560.403 -10073.444 3.7475206e-09 1.6860107e-08 1.0721793e-08 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6134098 -3.4961854 -6.1951485) to (3.6134098 3.4961854 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1951485) to (3.6134098 3.4970564 6.1951485) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5027385e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.1845955e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9161954e-16) triclinic box = (-3.6134098 -3.4970564 -6.1966919) to (3.6134098 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518136 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321393 estimated relative force accuracy = 5.8185801e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.10760312 -3.5049889 -11250.911 -15557.768 -11145.512 3.8904127e-09 1.7011128e-08 1.0981087e-08 -80.826964 -11103.786 -15354.323 -10999.765 3.8395388e-09 1.6788678e-08 1.083749e-08 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6143097 -3.4970564 -6.1966919) to (3.6143097 3.4970564 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1966919) to (3.6143097 3.4979274 6.1966919) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5031129e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.185638e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9186659e-16) triclinic box = (-3.6143097 -3.4979274 -6.1982352) to (3.6143097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516938 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019334179 estimated relative force accuracy = 5.8224305e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.114857 -3.5049094 -12084.438 -16361.214 -12087.598 3.9470059e-09 1.6802135e-08 1.1478941e-08 -80.82513 -11926.413 -16147.262 -11929.531 3.8953919e-09 1.6582418e-08 1.1328834e-08 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6152097 -3.4979274 -6.1982352) to (3.6152097 3.4979274 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1982352) to (3.6152097 3.4987984 6.1982352) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5034873e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.1866805e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9211363e-16) triclinic box = (-3.6152097 -3.4987984 -6.1997786) to (3.6152097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29515739 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019346973 estimated relative force accuracy = 5.8262834e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12212367 -3.5048198 -12913.962 -17161.743 -13026.34 4.0710382e-09 1.6845084e-08 1.2134213e-08 -80.823066 -12745.09 -16937.324 -12855.998 4.0178023e-09 1.6624805e-08 1.1975537e-08 Loop time of 6.81e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 437.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6161097 -3.4987984 -6.1997786) to (3.6161097 3.4987984 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.1997786) to (3.6161097 3.4996694 6.1997786) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.5038616e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.187723e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9236067e-16) triclinic box = (-3.6161097 -3.4996694 -6.201322) to (3.6161097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2951454 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019359775 estimated relative force accuracy = 5.8301388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.12939322 -3.5047212 -13739.706 -17958.53 -13961.782 4.1470558e-09 1.7606444e-08 1.2454516e-08 -80.820792 -13560.035 -17723.691 -13779.207 4.0928259e-09 1.7376209e-08 1.2291652e-08 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 436.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6170097 -3.4996694 -6.201322) to (3.6170097 3.4996694 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.201322) to (3.6170097 3.5005404 6.201322) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.504236e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.1887655e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9260771e-16) triclinic box = (-3.6170097 -3.5005404 -6.2028654) to (3.6170097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513342 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019372585 estimated relative force accuracy = 5.8339966e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.13667667 -3.5046264 -14566.115 -18755.151 -14895.231 4.1639026e-09 1.8248167e-08 1.3032444e-08 -80.818605 -14375.638 -18509.895 -14700.45 4.1094524e-09 1.8009541e-08 1.2862022e-08 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20912 ave 20912 max 20912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20912 Ave neighs/atom = 435.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6179097 -3.5005404 -6.2028654) to (3.6179097 3.5005404 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2028654) to (3.6179097 3.5014114 6.2028654) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5046104e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.189808e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9285475e-16) triclinic box = (-3.6179097 -3.5014114 -6.2044088) to (3.6179097 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29512143 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019385404 estimated relative force accuracy = 5.8378568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 569 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.393 | 9.393 | 9.393 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0.14397 -3.504525 -15389.944 -19549.453 -15825.489 4.3120329e-09 1.8768799e-08 1.3471936e-08 -80.816267 -15188.694 -19293.81 -15618.544 4.2556456e-09 1.8523365e-08 1.3295767e-08 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20880 ave 20880 max 20880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20880 Ave neighs/atom = 435 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 348.95979581779312184 found at scale 1.0002500000000000835 at step number 1 Changing box ... triclinic box = (-3.6008101 -3.5014114 -6.2044088) to (3.6008101 3.5014114 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.2044088) to (3.6008101 3.4848624 6.2044088) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.5049848e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.1908505e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.9310179e-16) triclinic box = (-3.6008101 -3.4848624 -6.1750845) to (3.6008101 3.4848624 6.1750845) with tilt (1.4978716e-16 4.171043e-14 -9.8840802e-16) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534923 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019143246 estimated relative force accuracy = 5.7649318e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 569 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 569 0 -3.5055797 666.7667 -4071.4379 2343.9207 4.3608984e-09 1.9133912e-08 1.3586403e-08 -80.84059 658.04757 -4018.1968 2313.2698 4.3038721e-09 1.8883703e-08 1.3408737e-08 588 0 -3.5056261 -29.184924 -212.14047 177.47385 1.5436601e-09 1.1750345e-08 8.4061201e-09 -80.841658 -28.803281 -209.36636 175.15307 1.5234741e-09 1.1596689e-08 8.2961955e-09 Loop time of 0.0451748 on 1 procs for 19 steps with 48 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 = -80.8405896766407 -80.8416582259724 -80.8416582259724 Force two-norm initial, final = 42.319928 2.4604024 Force max component initial, final = 36.326691 1.8951768 Final line search alpha, max atom move = 5.1528834e-08 9.765625e-08 Iterations, force evaluations = 19 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015191 | 0.015191 | 0.015191 | 0.0 | 33.63 Bond | 0.00013481 | 0.00013481 | 0.00013481 | 0.0 | 0.30 Kspace | 0.010005 | 0.010005 | 0.010005 | 0.0 | 22.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005191 | 0.0005191 | 0.0005191 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1367e-05 | 1.1367e-05 | 1.1367e-05 | 0.0 | 0.03 Other | | 0.01931 | | | 42.75 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 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) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 588 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 588 0.042694254 -3.5056261 -29.186613 -212.13945 173.69782 1.4956966e-09 1.1499682e-08 8.3245892e-09 -80.841658 -28.804947 -209.36536 171.42642 1.4761377e-09 1.1349303e-08 8.2157308e-09 661 0.0016209926 -3.5056427 424.43284 -1356.3513 1470.868 6.3984704e-11 -2.5642929e-09 -2.149406e-09 -80.842042 418.88264 -1338.6147 1451.6339 6.3147994e-11 -2.5307603e-09 -2.1212988e-09 Loop time of 0.0610933 on 1 procs for 73 steps with 48 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 = -80.8416582360546 -80.8420410843571 -80.8420424818506 Force two-norm initial, final = 5.0692829 0.22377059 Force max component initial, final = 0.9845529 0.037380977 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 73 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035557 | 0.035557 | 0.035557 | 0.0 | 58.20 Bond | 0.00028066 | 0.00028066 | 0.00028066 | 0.0 | 0.46 Kspace | 0.02371 | 0.02371 | 0.02371 | 0.0 | 38.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012708 | 0.0012708 | 0.0012708 | 0.0 | 2.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002751 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 5 =========================== Changing box ... triclinic box = (-3.5833046 -3.4787639 -6.1820218) to (3.5833046 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1820218) to (3.5833046 3.4613701 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0646378e-14) triclinic box = (-3.5833046 -3.4613701 -6.1511117) to (3.5833046 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29557559 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.000189194 estimated relative force accuracy = 5.6975212e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13829209 -3.5045705 18301.537 16036.093 21733.52 -9.5023473e-11 -3.093864e-09 -2.4725864e-09 -80.817315 18062.212 15826.393 21449.316 -9.3780877e-11 -3.0534064e-09 -2.4402531e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5842049 -3.4613701 -6.1511117) to (3.5842049 3.4613701 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1511117) to (3.5842049 3.4622398 6.1511117) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5764007e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1896363e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0393146e-14) triclinic box = (-3.5842049 -3.4622398 -6.1526572) to (3.5842049 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556358 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018931938 estimated relative force accuracy = 5.701297e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13148332 -3.5046666 17387.329 15143.117 20690.933 -1.9876594e-10 -3.3493742e-09 -3.0628468e-09 -80.819532 17159.959 14945.094 20420.363 -1.9616673e-10 -3.3055753e-09 -3.0227948e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5851052 -3.4622398 -6.1526572) to (3.5851052 3.4622398 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1526572) to (3.5851052 3.4631095 6.1526572) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5770481e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1899352e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.0405808e-14) triclinic box = (-3.5851052 -3.4631095 -6.1542027) to (3.5851052 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555157 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018944485 estimated relative force accuracy = 5.7050754e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12466458 -3.5047695 16470.111 14251.157 19649.3 -4.6010514e-10 -3.6670357e-09 -3.0998633e-09 -80.821906 16254.736 14064.798 19392.351 -4.5408847e-10 -3.6190828e-09 -3.0593273e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 atoms 410.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.31e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5860056 -3.4631095 -6.1542027) to (3.5860056 3.4631095 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1542027) to (3.5860056 3.4639792 6.1542027) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5776954e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1902341e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.041847e-14) triclinic box = (-3.5860056 -3.4639792 -6.1557482) to (3.5860056 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29553956 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018957039 estimated relative force accuracy = 5.7088561e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.11783398 -3.5048669 15555.894 13361.624 18611.284 -4.1975633e-10 -4.3410491e-09 -3.5228531e-09 -80.82415 15352.474 13186.897 18367.909 -4.1426729e-10 -4.2842824e-09 -3.4767857e-09 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5869059 -3.4639792 -6.1557482) to (3.5869059 3.4639792 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1557482) to (3.5869059 3.4648489 6.1557482) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5783427e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.1905331e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0431131e-14) triclinic box = (-3.5869059 -3.4648489 -6.1572937) to (3.5869059 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552755 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018969602 estimated relative force accuracy = 5.7126394e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.1109967 -3.5049541 14644.55 12476.962 17578.226 -4.9751266e-10 -4.7734406e-09 -3.6776896e-09 -80.826161 14453.047 12313.804 17348.36 -4.9100682e-10 -4.7110196e-09 -3.6295975e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5878062 -3.4648489 -6.1572937) to (3.5878062 3.4648489 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1572937) to (3.5878062 3.4657186 6.1572937) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5789901e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.190832e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0443793e-14) triclinic box = (-3.5878062 -3.4657186 -6.1588392) to (3.5878062 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29551554 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018982173 estimated relative force accuracy = 5.7164251e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.10414303 -3.5050415 13735.353 11592.747 16546.409 -5.3669736e-10 -4.8909019e-09 -4.0290839e-09 -80.828177 13555.74 11441.152 16330.036 -5.2967911e-10 -4.8269448e-09 -3.9763967e-09 Loop time of 7.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5887065 -3.4657186 -6.1588392) to (3.5887065 3.4657186 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1588392) to (3.5887065 3.4665883 6.1588392) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5796374e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1911309e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0456454e-14) triclinic box = (-3.5887065 -3.4665883 -6.1603847) to (3.5887065 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29550354 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018994752 estimated relative force accuracy = 5.7202132e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.097278307 -3.505122 12829.153 10711.228 15518.065 -7.0456494e-10 -5.7766029e-09 -3.8267789e-09 -80.830034 12661.389 10571.16 15315.14 -6.9535154e-10 -5.7010638e-09 -3.7767372e-09 Loop time of 8.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5896069 -3.4665883 -6.1603847) to (3.5896069 3.4665883 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1603847) to (3.5896069 3.467458 6.1603847) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5802847e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1914298e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0469116e-14) triclinic box = (-3.5896069 -3.467458 -6.1619302) to (3.5896069 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549153 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019007339 estimated relative force accuracy = 5.7240038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.090402001 -3.505197 11925.436 9832.3518 14493.043 -7.3692592e-10 -6.1671713e-09 -3.9263255e-09 -80.831765 11769.49 9703.7768 14303.521 -7.2728934e-10 -6.0865249e-09 -3.874982e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5905072 -3.467458 -6.1619302) to (3.5905072 3.467458 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1619302) to (3.5905072 3.4683276 6.1619302) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5809321e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1917287e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0481778e-14) triclinic box = (-3.5905072 -3.4683276 -6.1634757) to (3.5905072 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29547952 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019019935 estimated relative force accuracy = 5.7277969e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.083513843 -3.5052677 11024.437 8955.8761 13471.029 -7.5925294e-10 -6.5350267e-09 -4.1136898e-09 -80.833395 10880.273 8838.7625 13294.872 -7.4932439e-10 -6.4495699e-09 -4.0598962e-09 Loop time of 1.102e-06 on 1 procs for 0 steps with 48 atoms 181.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.102e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5914075 -3.4683276 -6.1634757) to (3.5914075 3.4683276 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1634757) to (3.5914075 3.4691973 6.1634757) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5815794e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1920276e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0494439e-14) triclinic box = (-3.5914075 -3.4691973 -6.1650212) to (3.5914075 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546751 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019032538 estimated relative force accuracy = 5.7315924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.076615359 -3.505331 10126.176 8082.2474 12452.532 -7.6178841e-10 -6.8699513e-09 -4.3489697e-09 -80.834853 9993.7591 7976.558 12289.694 -7.518267e-10 -6.7801148e-09 -4.2920994e-09 Loop time of 6.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5923078 -3.4691973 -6.1650212) to (3.5923078 3.4691973 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1650212) to (3.5923078 3.470067 6.1650212) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5822268e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1923265e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0507101e-14) triclinic box = (-3.5923078 -3.470067 -6.1665668) to (3.5923078 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29545551 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001904515 estimated relative force accuracy = 5.7353904e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.069705787 -3.5053904 9230.4957 7211.0163 11437.209 -7.8936904e-10 -7.3608977e-09 -4.6811637e-09 -80.836223 9109.7909 7116.7198 11287.648 -7.7904668e-10 -7.2646412e-09 -4.6199494e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5932082 -3.470067 -6.1665668) to (3.5932082 3.470067 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1665668) to (3.5932082 3.4709367 6.1665668) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5828741e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1926254e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0519762e-14) triclinic box = (-3.5932082 -3.4709367 -6.1681123) to (3.5932082 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2954435 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001905777 estimated relative force accuracy = 5.7391908e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.062784113 -3.5054425 8337.7133 6342.3439 10425.117 -8.5731107e-10 -7.4803844e-09 -4.8008596e-09 -80.837426 8228.6832 6259.4067 10288.79 -8.4610024e-10 -7.3825654e-09 -4.73808e-09 Loop time of 7.71e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5941085 -3.4709367 -6.1681123) to (3.5941085 3.4709367 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1681123) to (3.5941085 3.4718064 6.1681123) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5835214e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1929243e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0532424e-14) triclinic box = (-3.5941085 -3.4718064 -6.1696578) to (3.5941085 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019070398 estimated relative force accuracy = 5.7429937e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.055858844 -3.5054798 7450.3282 5477.5497 9420.342 -7.2181748e-10 -7.7404619e-09 -4.9170283e-09 -80.838286 7352.9023 5405.9212 9297.1547 -7.1237847e-10 -7.639242e-09 -4.8527297e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5950088 -3.4718064 -6.1696578) to (3.5950088 3.4718064 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1696578) to (3.5950088 3.4726761 6.1696578) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5841688e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1932232e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0545086e-14) triclinic box = (-3.5950088 -3.4726761 -6.1712033) to (3.5950088 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29541949 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019083034 estimated relative force accuracy = 5.7467991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.048915981 -3.5055103 6562.9778 4616.9572 8420.217 -6.6659373e-10 -8.0752608e-09 -5.2188882e-09 -80.83899 6477.1555 4556.5825 8310.108 -6.5787686e-10 -7.9696628e-09 -5.1506422e-09 Loop time of 8.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5959092 -3.4726761 -6.1712033) to (3.5959092 3.4726761 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1712033) to (3.5959092 3.4735458 6.1712033) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5848161e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.1935221e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0557747e-14) triclinic box = (-3.5959092 -3.4735458 -6.1727488) to (3.5959092 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019095679 estimated relative force accuracy = 5.7506069e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.041961261 -3.5055463 5678.0031 3755.8489 7417.6458 -6.3033888e-10 -8.4515641e-09 -5.6509362e-09 -80.839818 5603.7533 3706.7346 7320.6472 -6.2209611e-10 -8.3410452e-09 -5.5770404e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5968095 -3.4735458 -6.1727488) to (3.5968095 3.4735458 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1727488) to (3.5968095 3.4744155 6.1727488) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5854634e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.193821e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.0570409e-14) triclinic box = (-3.5968095 -3.4744155 -6.1742943) to (3.5968095 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29539548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019108331 estimated relative force accuracy = 5.7544171e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.034992569 -3.5055755 4795.9251 2898.58 6418.4544 -7.0007262e-10 -8.7089237e-09 -6.1666547e-09 -80.840493 4733.21 2860.6761 6334.522 -6.9091795e-10 -8.5950394e-09 -6.086015e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5977098 -3.4744155 -6.1742943) to (3.5977098 3.4744155 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1742943) to (3.5977098 3.4752852 6.1742943) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5861108e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1941199e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.058307e-14) triclinic box = (-3.5977098 -3.4752852 -6.1758398) to (3.5977098 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538347 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019120992 estimated relative force accuracy = 5.7582299e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.028016617 -3.5056001 3916.117 2042.6707 5422.4269 -8.6876153e-10 -8.4700684e-09 -6.6985395e-09 -80.84106 3864.907 2015.9593 5351.5192 -8.5740096e-10 -8.3593076e-09 -6.6109445e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5986101 -3.4752852 -6.1758398) to (3.5986101 3.4752852 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1758398) to (3.5986101 3.4761549 6.1758398) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5867581e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1944188e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0595732e-14) triclinic box = (-3.5986101 -3.4761549 -6.1773853) to (3.5986101 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019133661 estimated relative force accuracy = 5.7620451e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.021029341 -3.5056204 3038.8121 1189.0283 4429.3773 -1.0774834e-09 -8.761337e-09 -7.4819791e-09 -80.841528 2999.0744 1173.4797 4371.4556 -1.0633934e-09 -8.6467674e-09 -7.3841392e-09 Loop time of 7.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5995105 -3.4761549 -6.1773853) to (3.5995105 3.4761549 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1773853) to (3.5995105 3.4770246 6.1773853) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5874054e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1947177e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0608394e-14) triclinic box = (-3.5995105 -3.4770246 -6.1789308) to (3.5995105 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29535946 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019146338 estimated relative force accuracy = 5.7658627e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.014033445 -3.5056299 2166.172 338.35148 3441.3101 -1.0871398e-09 -9.2789998e-09 -7.8742006e-09 -80.841746 2137.8456 333.92695 3396.309 -1.0729235e-09 -9.1576608e-09 -7.7712318e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6004108 -3.4770246 -6.1789308) to (3.6004108 3.4770246 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1789308) to (3.6004108 3.4778942 6.1789308) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5880528e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1950166e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0621055e-14) triclinic box = (-3.6004108 -3.4778942 -6.1804763) to (3.6004108 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019159023 estimated relative force accuracy = 5.7696828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0070249715 -3.5056383 1294.0394 -510.17569 2454.6281 -9.2550339e-10 -9.271946e-09 -8.1083328e-09 -80.841941 1277.1176 -503.50426 2422.5296 -9.1340083e-10 -9.1506993e-09 -8.0023023e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6013111 -3.4778942 -6.1804763) to (3.6013111 3.4778942 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1804763) to (3.6013111 3.4787639 6.1804763) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5887001e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1953155e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0633717e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0016209926 -3.5056427 424.43284 -1356.3513 1470.868 -1.0365836e-09 -9.7074195e-09 -8.5315897e-09 -80.842042 418.88264 -1338.6147 1451.6339 -1.0230285e-09 -9.5804782e-09 -8.4200244e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6022115 -3.4787639 -6.1820218) to (3.6022115 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1820218) to (3.6022115 3.4796336 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1956144e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.0646378e-14) triclinic box = (-3.6022115 -3.4796336 -6.1835673) to (3.6022115 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019184418 estimated relative force accuracy = 5.7773304e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.0070244696 -3.5056398 -441.96657 -2199.9747 490.40971 -1.1036295e-09 -9.9190542e-09 -8.9121412e-09 -80.841976 -436.18709 -2171.2062 483.99675 -1.0891976e-09 -9.7893454e-09 -8.7955995e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6031118 -3.4796336 -6.1835673) to (3.6031118 3.4796336 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1835673) to (3.6031118 3.4805033 6.1835673) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5899948e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1959133e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.065904e-14) triclinic box = (-3.6031118 -3.4805033 -6.1851128) to (3.6031118 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019197127 estimated relative force accuracy = 5.7811579e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.014068953 -3.5056297 -1306.5284 -3039.8829 -486.38253 -1.1308222e-09 -1.0574043e-08 -9.2162888e-09 -80.841743 -1289.4433 -3000.1311 -480.02224 -1.1160348e-09 -1.0435769e-08 -9.0957699e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6040121 -3.4805033 -6.1851128) to (3.6040121 3.4805033 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1851128) to (3.6040121 3.481373 6.1851128) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5906421e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1962122e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0671702e-14) triclinic box = (-3.6040121 -3.481373 -6.1866583) to (3.6040121 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29529945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019209845 estimated relative force accuracy = 5.7849879e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.021120021 -3.5056174 -2168.3629 -3878.7355 -1460.8482 -1.0477888e-09 -1.1071261e-08 -9.6588243e-09 -80.841459 -2140.0078 -3828.0143 -1441.7451 -1.0340872e-09 -1.0926485e-08 -9.5325185e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21280 ave 21280 max 21280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21280 Ave neighs/atom = 443.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6049124 -3.481373 -6.1866583) to (3.6049124 3.481373 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1866583) to (3.6049124 3.4822427 6.1866583) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5912895e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.1965111e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0684363e-14) triclinic box = (-3.6049124 -3.4822427 -6.1882038) to (3.6049124 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019222571 estimated relative force accuracy = 5.7888203e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.02818572 -3.5055954 -3027.8184 -4713.702 -2431.1377 -1.0278167e-09 -1.1517855e-08 -9.9116831e-09 -80.840951 -2988.2244 -4652.0622 -2399.3464 -1.0143762e-09 -1.1367239e-08 -9.7820707e-09 Loop time of 8.22e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6058128 -3.4822427 -6.1882038) to (3.6058128 3.4822427 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1882038) to (3.6058128 3.4831124 6.1882038) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5919368e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.19681e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0697025e-14) triclinic box = (-3.6058128 -3.4831124 -6.1897493) to (3.6058128 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29527545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019235305 estimated relative force accuracy = 5.7926551e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.035258092 -3.5055729 -3884.8495 -5547.6916 -3399.6009 -9.2105006e-10 -1.1894049e-08 -1.0304283e-08 -80.840431 -3834.0483 -5475.1459 -3355.1452 -9.0900574e-10 -1.1738513e-08 -1.0169537e-08 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6067131 -3.4831124 -6.1897493) to (3.6067131 3.4831124 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1897493) to (3.6067131 3.4839821 6.1897493) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5925841e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1971089e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0709686e-14) triclinic box = (-3.6067131 -3.4839821 -6.1912948) to (3.6067131 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019248048 estimated relative force accuracy = 5.7964924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.042339485 -3.5055331 -4732.2642 -6379.2521 -4363.3745 -8.6084198e-10 -1.1891016e-08 -1.0609985e-08 -80.839514 -4670.3816 -6295.8323 -4306.3158 -8.4958497e-10 -1.173552e-08 -1.0471241e-08 Loop time of 6.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6076134 -3.4839821 -6.1912948) to (3.6076134 3.4839821 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1912948) to (3.6076134 3.4848518 6.1912948) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5932315e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1974078e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.0722348e-14) triclinic box = (-3.6076134 -3.4848518 -6.1928403) to (3.6076134 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29525145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019260798 estimated relative force accuracy = 5.8003322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.049432899 -3.5054983 -5584.196 -7208.2324 -5325.53 -9.5478784e-10 -1.1965929e-08 -1.0551694e-08 -80.838712 -5511.173 -7113.9723 -5255.8895 -9.4230233e-10 -1.1809454e-08 -1.0413712e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6085138 -3.4848518 -6.1928403) to (3.6085138 3.4848518 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1928403) to (3.6085138 3.4857215 6.1928403) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5938788e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1977067e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.073501e-14) triclinic box = (-3.6085138 -3.4857215 -6.1943859) to (3.6085138 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019273557 estimated relative force accuracy = 5.8041745e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.056538297 -3.5054558 -6433.4146 -8034.9769 -6281.2344 -9.9577404e-10 -1.1761075e-08 -1.0561359e-08 -80.837731 -6349.2865 -7929.9057 -6199.0964 -9.8275257e-10 -1.1607279e-08 -1.0423251e-08 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6094141 -3.4857215 -6.1943859) to (3.6094141 3.4857215 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1943859) to (3.6094141 3.4865912 6.1943859) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5945262e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1980056e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0747671e-14) triclinic box = (-3.6094141 -3.4865912 -6.1959314) to (3.6094141 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019286324 estimated relative force accuracy = 5.8080192e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.063652283 -3.5054112 -7280.4815 -8859.4449 -7237.5451 -9.283967e-10 -1.2195343e-08 -1.0411868e-08 -80.836703 -7185.2766 -8743.5923 -7142.9017 -9.1625631e-10 -1.2035868e-08 -1.0275715e-08 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6103144 -3.4865912 -6.1959314) to (3.6103144 3.4865912 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1959314) to (3.6103144 3.4874608 6.1959314) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5951735e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1983045e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0760333e-14) triclinic box = (-3.6103144 -3.4874608 -6.1974769) to (3.6103144 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29521545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019299099 estimated relative force accuracy = 5.8118663e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.070777059 -3.5053602 -8124.9011 -9681.2421 -8190.7143 -9.7558261e-10 -1.3030763e-08 -1.0388746e-08 -80.835527 -8018.654 -9554.643 -8083.6065 -9.6282518e-10 -1.2860363e-08 -1.0252895e-08 Loop time of 7.31e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6112147 -3.4874608 -6.1974769) to (3.6112147 3.4874608 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1974769) to (3.6112147 3.4883305 6.1974769) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5958208e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1986035e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0772994e-14) triclinic box = (-3.6112147 -3.4883305 -6.1990224) to (3.6112147 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019311882 estimated relative force accuracy = 5.815716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.077905049 -3.5052947 -8966.3042 -10499.74 -9134.6132 -1.1300918e-09 -1.307668e-08 -1.0241445e-08 -80.834016 -8849.0543 -10362.437 -9015.1623 -1.1153139e-09 -1.290568e-08 -1.0107521e-08 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6121151 -3.4883305 -6.1990224) to (3.6121151 3.4883305 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.1990224) to (3.6121151 3.4892002 6.1990224) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5964682e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1989024e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0785656e-14) triclinic box = (-3.6121151 -3.4892002 -6.2005679) to (3.6121151 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019324674 estimated relative force accuracy = 5.819568e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.085050086 -3.5052343 -9806.1351 -11317.144 -10081.957 -1.019442e-09 -1.3062554e-08 -9.9127344e-09 -80.832623 -9677.9029 -11169.153 -9950.1184 -1.006111e-09 -1.2891738e-08 -9.7831082e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6130154 -3.4892002 -6.2005679) to (3.6130154 3.4892002 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2005679) to (3.6130154 3.4900699 6.2005679) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5971155e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1992013e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0798317e-14) triclinic box = (-3.6130154 -3.4900699 -6.2021134) to (3.6130154 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019337473 estimated relative force accuracy = 5.8234226e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.092205442 -3.5051672 -10643.218 -12131.943 -11026.334 -1.1062397e-09 -1.3092788e-08 -9.987853e-09 -80.831077 -10504.04 -11973.297 -10882.146 -1.0917737e-09 -1.2921577e-08 -9.8572445e-09 Loop time of 7.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6139157 -3.4900699 -6.2021134) to (3.6139157 3.4900699 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2021134) to (3.6139157 3.4909396 6.2021134) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5977628e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1995002e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0810979e-14) triclinic box = (-3.6139157 -3.4909396 -6.2036589) to (3.6139157 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019350281 estimated relative force accuracy = 5.8272796e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.099370869 -3.5050971 -11478.145 -12944.77 -11967.863 -1.1881548e-09 -1.3601273e-08 -9.9498709e-09 -80.82946 -11328.049 -12775.495 -11811.362 -1.1726177e-09 -1.3423413e-08 -9.8197591e-09 Loop time of 6.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.614816 -3.4909396 -6.2036589) to (3.614816 3.4909396 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2036589) to (3.614816 3.4918093 6.2036589) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5984102e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.1997991e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0823641e-14) triclinic box = (-3.614816 -3.4918093 -6.2052044) to (3.614816 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29515546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019363097 estimated relative force accuracy = 5.8311391e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.10654705 -3.5050147 -12307.618 -13755.021 -12905.75 -1.1991016e-09 -1.3619962e-08 -9.9823441e-09 -80.827559 -12146.675 -13575.15 -12736.985 -1.1834213e-09 -1.3441858e-08 -9.8518077e-09 Loop time of 6.82e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6157164 -3.4918093 -6.2052044) to (3.6157164 3.4918093 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2052044) to (3.6157164 3.492679 6.2052044) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5990575e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.200098e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0836302e-14) triclinic box = (-3.6157164 -3.492679 -6.2067499) to (3.6157164 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29514346 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019375921 estimated relative force accuracy = 5.835001e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.11373251 -3.5049327 -13137.628 -14563.082 -13841.279 -1.163008e-09 -1.3669302e-08 -9.9588881e-09 -80.825669 -12965.831 -14372.644 -13660.281 -1.1477996e-09 -1.3490552e-08 -9.8286584e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6166167 -3.492679 -6.2067499) to (3.6166167 3.492679 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2067499) to (3.6166167 3.4935487 6.2067499) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.5997048e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2003969e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0848964e-14) triclinic box = (-3.6166167 -3.4935487 -6.2082954) to (3.6166167 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019388753 estimated relative force accuracy = 5.8388654e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12093058 -3.5048388 -13963.223 -15365.248 -14773.614 -1.387407e-09 -1.3737407e-08 -9.9118612e-09 -80.823502 -13780.63 -15164.321 -14580.423 -1.3692643e-09 -1.3557767e-08 -9.7822464e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.617517 -3.4935487 -6.2082954) to (3.617517 3.4935487 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2082954) to (3.617517 3.4944184 6.2082954) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6003522e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2006958e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0861625e-14) triclinic box = (-3.617517 -3.4944184 -6.2098409) to (3.617517 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29511947 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019401593 estimated relative force accuracy = 5.8427322e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.12813676 -3.5047462 -14788.492 -16168.597 -15703.458 -1.6313068e-09 -1.379165e-08 -9.8877233e-09 -80.821369 -14595.107 -15957.165 -15498.108 -1.6099747e-09 -1.36113e-08 -9.7584241e-09 Loop time of 6.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6184174 -3.4944184 -6.2098409) to (3.6184174 3.4944184 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2098409) to (3.6184174 3.4952881 6.2098409) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6009995e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2009947e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0874287e-14) triclinic box = (-3.6184174 -3.4952881 -6.2113864) to (3.6184174 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29510748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019414442 estimated relative force accuracy = 5.8466015e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.13535221 -3.5046488 -15611.446 -16969.882 -16630.246 -1.6995393e-09 -1.4571369e-08 -9.8653773e-09 -80.819123 -15407.3 -16747.972 -16412.777 -1.6773149e-09 -1.4380823e-08 -9.7363703e-09 Loop time of 1.072e-06 on 1 procs for 0 steps with 48 atoms 279.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.072e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6193177 -3.4952881 -6.2113864) to (3.6193177 3.4952881 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2113864) to (3.6193177 3.4961578 6.2113864) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6016469e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2012936e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.0886949e-14) triclinic box = (-3.6193177 -3.4961578 -6.2129319) to (3.6193177 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29509548 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019427299 estimated relative force accuracy = 5.8504733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 661 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0.14257829 -3.5045457 -16431.916 -17768.712 -17554.452 -1.6667955e-09 -1.5147265e-08 -9.8810618e-09 -80.816745 -16217.04 -17536.355 -17324.897 -1.6449992e-09 -1.4949188e-08 -9.7518498e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20960 ave 20960 max 20960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20960 Ave neighs/atom = 436.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 177.30062628455218032 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.6013111 -3.4961578 -6.2129319) to (3.6013111 3.4961578 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.2129319) to (3.6013111 3.4787639 6.2129319) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.6022942e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.2015925e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.089961e-14) triclinic box = (-3.6013111 -3.4787639 -6.1820218) to (3.6013111 3.4787639 6.1820218) with tilt (2.5893475e-14 1.1956144e-13 5.0646378e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29533546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019171716 estimated relative force accuracy = 5.7735054e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 661 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 661 0 -3.5056427 424.43284 -1356.3513 1470.868 -1.714299e-09 -1.5871606e-08 -1.0399328e-08 -80.842042 418.88264 -1338.6147 1451.6339 -1.6918816e-09 -1.5664057e-08 -1.0263338e-08 667 0 -3.5056483 109.62564 -792.86074 762.3124 -1.5975944e-09 -1.414761e-08 -9.2752286e-09 -80.84217 108.19209 -782.49271 752.34384 -1.5767031e-09 -1.3962605e-08 -9.1539389e-09 Loop time of 0.0480288 on 1 procs for 6 steps with 48 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 = -80.8420424818506 -80.8421702684958 -80.8421702684958 Force two-norm initial, final = 18.2242 9.8431263 Force max component initial, final = 13.095193 7.073372 Final line search alpha, max atom move = 3.4515451e-09 2.4414062e-08 Iterations, force evaluations = 6 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.016066 | 0.016066 | 0.016066 | 0.0 | 33.45 Bond | 0.00014597 | 0.00014597 | 0.00014597 | 0.0 | 0.30 Kspace | 0.010634 | 0.010634 | 0.010634 | 0.0 | 22.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00055407 | 0.00055407 | 0.00055407 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.3478e-05 | 1.3478e-05 | 1.3478e-05 | 0.0 | 0.03 Other | | 0.02061 | | | 42.92 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 667 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 667 0.0092916402 -3.5056483 109.62439 -792.86164 759.85106 -1.6049626e-09 -1.4108601e-08 -9.3695792e-09 -80.84217 108.19086 -782.4936 749.91469 -1.5839749e-09 -1.3924106e-08 -9.2470557e-09 725 0.0017069495 -3.5056481 200.91263 -1013.5648 1042.5861 2.2150241e-10 -3.9139868e-09 -1.245208e-09 -80.842167 198.28535 -1000.3107 1028.9525 2.1860589e-10 -3.8628047e-09 -1.2289247e-09 Loop time of 0.0487876 on 1 procs for 58 steps with 48 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 = -80.8421702729143 -80.8421683011667 -80.8421669383798 Force two-norm initial, final = 1.050282 0.22954519 Force max component initial, final = 0.21427031 0.039363191 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 58 59 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.028288 | 0.028288 | 0.028288 | 0.0 | 57.98 Bond | 0.00022184 | 0.00022184 | 0.00022184 | 0.0 | 0.45 Kspace | 0.019023 | 0.019023 | 0.019023 | 0.0 | 38.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010184 | 0.0010184 | 0.0010184 | 0.0 | 2.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002362 | | | 0.48 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 6 =========================== Changing box ... triclinic box = (-3.5835715 -3.4777539 -6.183888) to (3.5835715 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.183888) to (3.5835715 3.4603651 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0764577e-14) triclinic box = (-3.5835715 -3.4603651 -6.1529685) to (3.5835715 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29556966 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018928515 estimated relative force accuracy = 5.700266e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13794081 -3.5045793 18066.606 16397.793 21274.534 1.9989516e-10 -3.8145311e-09 -1.2877612e-09 -80.817518 17830.354 16183.364 20996.333 1.9728118e-10 -3.7646495e-09 -1.2709215e-09 Loop time of 8.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5844719 -3.4603651 -6.1529685) to (3.5844719 3.4603651 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1529685) to (3.5844719 3.4612346 6.1529685) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.2594363e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0273308e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0560754e-14) triclinic box = (-3.5844719 -3.4612346 -6.1545145) to (3.5844719 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29555765 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018941061 estimated relative force accuracy = 5.7040444e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13114761 -3.5046864 17147.547 15502.262 20231.444 4.1432774e-10 -3.9193133e-09 -2.1946727e-09 -80.819989 16923.313 15299.543 19966.883 4.0890969e-10 -3.8680615e-09 -2.1659736e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5853723 -3.4612346 -6.1545145) to (3.5853723 3.4612346 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1545145) to (3.5853723 3.462104 6.1545145) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.260004e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.0275889e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0570945e-14) triclinic box = (-3.5853723 -3.462104 -6.1560605) to (3.5853723 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29554564 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018953616 estimated relative force accuracy = 5.7078252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12434305 -3.5047864 16231.702 14610.106 19191.861 8.8714037e-10 -3.9443891e-09 -2.1409988e-09 -80.822295 16019.444 14419.054 18940.894 8.7553947e-10 -3.8928093e-09 -2.1130016e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21520 ave 21520 max 21520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21520 Ave neighs/atom = 448.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5862727 -3.462104 -6.1560605) to (3.5862727 3.462104 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1560605) to (3.5862727 3.4629734 6.1560605) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2605717e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.027847e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0581136e-14) triclinic box = (-3.5862727 -3.4629734 -6.1576065) to (3.5862727 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29553362 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018966179 estimated relative force accuracy = 5.7116086e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11752782 -3.504884 15318.025 13719.899 18155.044 1.0009441e-09 -4.4379617e-09 -2.2341431e-09 -80.824546 15117.715 13540.488 17917.635 9.8785501e-10 -4.3799277e-09 -2.2049278e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5871731 -3.4629734 -6.1576065) to (3.5871731 3.4629734 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1576065) to (3.5871731 3.4638429 6.1576065) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2611394e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0281052e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0591328e-14) triclinic box = (-3.5871731 -3.4638429 -6.1591524) to (3.5871731 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29552161 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00018978751 estimated relative force accuracy = 5.7153943e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11070512 -3.5049719 14407.376 12834.08 17123.603 1.116889e-09 -4.7904763e-09 -2.4321888e-09 -80.826574 14218.974 12666.252 16899.682 1.1022838e-09 -4.7278325e-09 -2.4003837e-09 Loop time of 7.32e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5880735 -3.4638429 -6.1591524) to (3.5880735 3.4638429 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1591524) to (3.5880735 3.4647123 6.1591524) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2617071e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0283633e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.0601519e-14) triclinic box = (-3.5880735 -3.4647123 -6.1606984) to (3.5880735 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2955096 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001899133 estimated relative force accuracy = 5.7191826e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.10386584 -3.5050564 13499.209 11948.974 16093.774 1.3229994e-09 -5.3745597e-09 -2.5545035e-09 -80.828521 13322.684 11792.72 15883.32 1.3056988e-09 -5.3042781e-09 -2.5210989e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21504 ave 21504 max 21504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21504 Ave neighs/atom = 448 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5889739 -3.4647123 -6.1606984) to (3.5889739 3.4647123 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1606984) to (3.5889739 3.4655818 6.1606984) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2622748e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0286214e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.061171e-14) triclinic box = (-3.5889739 -3.4655818 -6.1622444) to (3.5889739 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29549759 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019003917 estimated relative force accuracy = 5.7229733e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.097016664 -3.5051373 12593.732 11066.583 15067.029 1.4981907e-09 -5.9187186e-09 -2.7228693e-09 -80.830386 12429.047 10921.869 14870.002 1.4785993e-09 -5.8413211e-09 -2.687263e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5898743 -3.4655818 -6.1622444) to (3.5898743 3.4655818 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1622444) to (3.5898743 3.4664512 6.1622444) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2628425e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0288795e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0621901e-14) triclinic box = (-3.5898743 -3.4664512 -6.1637903) to (3.5898743 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29548558 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019016513 estimated relative force accuracy = 5.7267664e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.090154096 -3.5052128 11690.819 10186.737 14043.384 1.8594642e-09 -6.4397381e-09 -2.9318256e-09 -80.832128 11537.941 10053.528 13859.743 1.8351485e-09 -6.3555274e-09 -2.8934869e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5907747 -3.4664512 -6.1637903) to (3.5907747 3.4664512 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1637903) to (3.5907747 3.4673206 6.1637903) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2634102e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0291377e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0632092e-14) triclinic box = (-3.5907747 -3.4673206 -6.1653363) to (3.5907747 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29547357 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019029117 estimated relative force accuracy = 5.7305621e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.083281159 -3.505281 10790.695 9309.4754 13023.323 2.0008532e-09 -6.7246617e-09 -3.1486377e-09 -80.833702 10649.588 9187.7379 12853.021 1.9746885e-09 -6.6367251e-09 -3.1074638e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21472 ave 21472 max 21472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21472 Ave neighs/atom = 447.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5916751 -3.4673206 -6.1653363) to (3.5916751 3.4673206 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1653363) to (3.5916751 3.4681901 6.1653363) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2639779e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0293958e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0642283e-14) triclinic box = (-3.5916751 -3.4681901 -6.1668823) to (3.5916751 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29546156 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019041729 estimated relative force accuracy = 5.7343601e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.076397243 -3.5053447 9893.2597 8434.7267 12006.481 2.0903261e-09 -7.298441e-09 -3.3818851e-09 -80.835169 9763.8882 8324.428 11849.476 2.0629914e-09 -7.2030012e-09 -3.337661e-09 Loop time of 7.51e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21440 ave 21440 max 21440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21440 Ave neighs/atom = 446.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5925755 -3.4681901 -6.1668823) to (3.5925755 3.4681901 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1668823) to (3.5925755 3.4690595 6.1668823) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2645456e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.0296539e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0652474e-14) triclinic box = (-3.5925755 -3.4690595 -6.1684283) to (3.5925755 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29544955 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019054349 estimated relative force accuracy = 5.7381607e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.069501931 -3.5054022 8998.492 7562.8136 10992.775 2.3822721e-09 -7.6824186e-09 -3.6141726e-09 -80.836496 8880.8211 7463.9167 10849.026 2.3511197e-09 -7.5819577e-09 -3.5669111e-09 Loop time of 9.01e-07 on 1 procs for 0 steps with 48 atoms 111.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.01e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5934759 -3.4690595 -6.1684283) to (3.5934759 3.4690595 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1684283) to (3.5934759 3.469929 6.1684283) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2651132e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.029912e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0662666e-14) triclinic box = (-3.5934759 -3.469929 -6.1699742) to (3.5934759 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29543754 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019066978 estimated relative force accuracy = 5.7419637e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.062594992 -3.5054553 8106.2771 6693.1533 9982.1956 2.5153256e-09 -7.4706109e-09 -3.7364348e-09 -80.837721 8000.2735 6605.6288 9851.6611 2.4824333e-09 -7.3729197e-09 -3.6875744e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21408 ave 21408 max 21408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21408 Ave neighs/atom = 446 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5943762 -3.469929 -6.1699742) to (3.5943762 3.469929 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1699742) to (3.5943762 3.4707984 6.1699742) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2656809e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0301702e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0672857e-14) triclinic box = (-3.5943762 -3.4707984 -6.1715202) to (3.5943762 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29542553 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019079614 estimated relative force accuracy = 5.7457691e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.055683874 -3.505491 7219.8416 5827.3872 8979.2715 2.6161885e-09 -7.3490409e-09 -3.7575209e-09 -80.838544 7125.4296 5751.184 8861.8519 2.5819773e-09 -7.2529395e-09 -3.7083848e-09 Loop time of 7.61e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21376 ave 21376 max 21376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21376 Ave neighs/atom = 445.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5952766 -3.4707984 -6.1715202) to (3.5952766 3.4707984 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1715202) to (3.5952766 3.4716678 6.1715202) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2662486e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0304283e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0683048e-14) triclinic box = (-3.5952766 -3.4716678 -6.1730662) to (3.5952766 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29541353 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019092259 estimated relative force accuracy = 5.749577e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.048755302 -3.505521 6333.2908 4965.8924 7980.6422 2.8533686e-09 -7.1863268e-09 -4.2964663e-09 -80.839235 6250.4721 4900.9548 7876.2815 2.8160558e-09 -7.0923532e-09 -4.2402826e-09 Loop time of 7.52e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.596177 -3.4716678 -6.1730662) to (3.596177 3.4716678 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1730662) to (3.596177 3.4725373 6.1730662) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.2668163e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0306864e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.0693239e-14) triclinic box = (-3.596177 -3.4725373 -6.1746122) to (3.596177 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29540152 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019104912 estimated relative force accuracy = 5.7533874e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.041815436 -3.5055575 5449.1254 4103.9606 6979.5247 2.9085081e-09 -6.8627524e-09 -4.2840024e-09 -80.840078 5377.8687 4050.2942 6888.2553 2.8704743e-09 -6.77301e-09 -4.2279816e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5970774 -3.4725373 -6.1746122) to (3.5970774 3.4725373 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1746122) to (3.5970774 3.4734067 6.1746122) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.267384e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0309445e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.070343e-14) triclinic box = (-3.5970774 -3.4734067 -6.1761581) to (3.5970774 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29538951 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019117573 estimated relative force accuracy = 5.7572002e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.034860521 -3.5055851 4567.7363 3245.7698 5982.1995 2.8130563e-09 -6.7868221e-09 -4.2280347e-09 -80.840714 4508.0053 3203.3258 5903.9719 2.7762708e-09 -6.6980727e-09 -4.1727458e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5979778 -3.4734067 -6.1761581) to (3.5979778 3.4734067 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1761581) to (3.5979778 3.4742761 6.1761581) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2679517e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0312026e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0713621e-14) triclinic box = (-3.5979778 -3.4742761 -6.1777041) to (3.5979778 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29537751 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019130242 estimated relative force accuracy = 5.7610155e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.027898758 -3.5056082 3688.8642 2388.9973 4987.8478 3.1486742e-09 -6.4269765e-09 -4.3092354e-09 -80.841246 3640.6259 2357.757 4922.6231 3.1074998e-09 -6.3429327e-09 -4.2528846e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21344 ave 21344 max 21344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21344 Ave neighs/atom = 444.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5988782 -3.4742761 -6.1777041) to (3.5988782 3.4742761 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1777041) to (3.5988782 3.4751456 6.1777041) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2685194e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0314608e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0723812e-14) triclinic box = (-3.5988782 -3.4751456 -6.1792501) to (3.5988782 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.2953655 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019142919 estimated relative force accuracy = 5.7648333e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.020927925 -3.5056233 2814.4576 1534.8362 3998.0954 3.3366201e-09 -6.0779826e-09 -4.6306003e-09 -80.841595 2777.6537 1514.7655 3945.8134 3.292988e-09 -5.9985024e-09 -4.5700472e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.5997786 -3.4751456 -6.1792501) to (3.5997786 3.4751456 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.1792501) to (3.5997786 3.476015 6.1792501) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2690871e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.0317189e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0734004e-14) triclinic box = (-3.5997786 -3.476015 -6.180796) to (3.5997786 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29535349 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019155605 estimated relative force accuracy = 5.7686535e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.013943666 -3.5056375 1940.3848 682.93988 3009.8265 3.4164624e-09 -5.9280148e-09 -4.5631056e-09 -80.841922 1915.0109 674.00925 2970.4678 3.3717862e-09 -5.8504957e-09 -4.5034351e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.600679 -3.476015 -6.180796) to (3.600679 3.476015 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.180796) to (3.600679 3.4768845 6.180796) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2696548e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.031977e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0744195e-14) triclinic box = (-3.600679 -3.4768845 -6.182342) to (3.600679 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29534149 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019168299 estimated relative force accuracy = 5.7724762e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0069493951 -3.5056456 1069.0542 -166.51468 2024.6873 3.6458533e-09 -5.2367203e-09 -5.126442e-09 -80.842108 1055.0745 -164.33721 1998.211 3.5981775e-09 -5.1682411e-09 -5.0594049e-09 Loop time of 8.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6015794 -3.4768845 -6.182342) to (3.6015794 3.4768845 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.182342) to (3.6015794 3.4777539 6.182342) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2702225e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0322351e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0754386e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0017069495 -3.5056481 200.91263 -1013.5648 1042.5861 3.7947139e-09 -4.6576443e-09 -5.1656526e-09 -80.842167 198.28535 -1000.3107 1028.9525 3.7450915e-09 -4.5967375e-09 -5.0981027e-09 Loop time of 8.92e-07 on 1 procs for 0 steps with 48 atoms 336.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 8.92e-07 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6024798 -3.4777539 -6.183888) to (3.6024798 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.183888) to (3.6024798 3.4786233 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0324933e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0764577e-14) triclinic box = (-3.6024798 -3.4786233 -6.185434) to (3.6024798 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29531748 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019193711 estimated relative force accuracy = 5.7801289e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.0070718548 -3.5056455 -665.36089 -1857.9486 63.606011 4.027944e-09 -4.1454965e-09 -5.4422018e-09 -80.842106 -656.66014 -1833.6527 62.774252 3.9752717e-09 -4.0912869e-09 -5.3710356e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6033802 -3.4786233 -6.185434) to (3.6033802 3.4786233 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.185434) to (3.6033802 3.4794928 6.185434) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2713579e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0327514e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0774768e-14) triclinic box = (-3.6033802 -3.4794928 -6.1869799) to (3.6033802 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29530547 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019206429 estimated relative force accuracy = 5.783959e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.01410236 -3.5056356 -1529.2052 -2698.846 -911.59099 4.1681495e-09 -4.4010375e-09 -5.310315e-09 -80.841878 -1509.2082 -2663.5539 -899.67036 4.1136438e-09 -4.3434863e-09 -5.2408735e-09 Loop time of 8.02e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6042806 -3.4794928 -6.1869799) to (3.6042806 3.4794928 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1869799) to (3.6042806 3.4803622 6.1869799) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2719256e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0330095e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.0784959e-14) triclinic box = (-3.6042806 -3.4803622 -6.1885259) to (3.6042806 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29529347 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019219155 estimated relative force accuracy = 5.7877915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.021139715 -3.5056217 -2390.1797 -3538.488 -1884.3977 4.4941661e-09 -4.1810335e-09 -5.409318e-09 -80.841557 -2358.9239 -3492.2161 -1859.7559 4.4353971e-09 -4.1263592e-09 -5.3385818e-09 Loop time of 7.41e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.605181 -3.4803622 -6.1885259) to (3.605181 3.4803622 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1885259) to (3.605181 3.4812317 6.1885259) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.2724933e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0332676e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.079515e-14) triclinic box = (-3.605181 -3.4812317 -6.1900719) to (3.605181 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29528147 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001923189 estimated relative force accuracy = 5.7916265e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.028191403 -3.5055995 -3248.8534 -4374.3315 -2853.2972 4.6098233e-09 -3.6392883e-09 -5.5202258e-09 -80.841045 -3206.369 -4317.1295 -2815.9854 4.5495419e-09 -3.5916983e-09 -5.4480393e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6060814 -3.4812317 -6.1900719) to (3.6060814 3.4812317 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1900719) to (3.6060814 3.4821011 6.1900719) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.273061e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0335258e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0805342e-14) triclinic box = (-3.6060814 -3.4821011 -6.1916178) to (3.6060814 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29526946 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019244632 estimated relative force accuracy = 5.7954639e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.035249998 -3.5055764 -4105.1495 -5209.2262 -3820.0661 4.9428117e-09 -3.4392953e-09 -5.3318111e-09 -80.840514 -4051.4676 -5141.1065 -3770.1121 4.8781758e-09 -3.3943206e-09 -5.2620885e-09 Loop time of 7.42e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21248 ave 21248 max 21248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21248 Ave neighs/atom = 442.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6069818 -3.4821011 -6.1916178) to (3.6069818 3.4821011 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1916178) to (3.6069818 3.4829705 6.1916178) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2736287e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.0337839e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0815533e-14) triclinic box = (-3.6069818 -3.4829705 -6.1931638) to (3.6069818 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29525746 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019257383 estimated relative force accuracy = 5.7993038e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.04231783 -3.505536 -4951.8673 -6041.5645 -4782.347 5.2382324e-09 -3.5812676e-09 -5.2750824e-09 -80.839581 -4887.1131 -5962.5606 -4719.8096 5.1697334e-09 -3.5344363e-09 -5.2061016e-09 Loop time of 7.11e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6078822 -3.4829705 -6.1931638) to (3.6078822 3.4829705 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1931638) to (3.6078822 3.48384 6.1931638) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2741964e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.034042e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0825724e-14) triclinic box = (-3.6078822 -3.48384 -6.1947098) to (3.6078822 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29524546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019270142 estimated relative force accuracy = 5.8031462e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.049397525 -3.5055004 -5802.9118 -6871.4217 -5742.9607 5.4658503e-09 -2.7878682e-09 -5.2394815e-09 -80.83876 -5727.0287 -6781.5659 -5667.8615 5.3943748e-09 -2.751412e-09 -5.1709662e-09 Loop time of 7.92e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6087826 -3.48384 -6.1947098) to (3.6087826 3.48384 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1947098) to (3.6087826 3.4847094 6.1947098) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2747641e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0343001e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0835915e-14) triclinic box = (-3.6087826 -3.4847094 -6.1962558) to (3.6087826 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29523345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001928291 estimated relative force accuracy = 5.806991e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.056489268 -3.5054573 -6651.4701 -7698.9695 -6697.1691 5.7161434e-09 -2.411431e-09 -5.0639277e-09 -80.837765 -6564.4906 -7598.2921 -6609.592 5.641395e-09 -2.3798974e-09 -4.9977081e-09 Loop time of 7.81e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21216 ave 21216 max 21216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21216 Ave neighs/atom = 442 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.609683 -3.4847094 -6.1962558) to (3.609683 3.4847094 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1962558) to (3.609683 3.4855788 6.1962558) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2753318e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0345583e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0846106e-14) triclinic box = (-3.609683 -3.4855788 -6.1978017) to (3.609683 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29522145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019295685 estimated relative force accuracy = 5.8108383e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.063590037 -3.5054125 -7497.7526 -8524.2638 -7651.9195 5.930322e-09 -1.8575041e-09 -4.8897307e-09 -80.836732 -7399.7065 -8412.7943 -7551.8574 5.8527728e-09 -1.833214e-09 -4.825789e-09 Loop time of 7.21e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6105834 -3.4855788 -6.1978017) to (3.6105834 3.4855788 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1978017) to (3.6105834 3.4864483 6.1978017) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2758995e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0348164e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0856297e-14) triclinic box = (-3.6105834 -3.4864483 -6.1993477) to (3.6105834 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29520945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019308469 estimated relative force accuracy = 5.814688e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.070694145 -3.5053499 -8340.6609 -9345.6858 -8597.1778 6.0120151e-09 -1.3514008e-09 -4.8025928e-09 -80.835289 -8231.5923 -9223.4748 -8484.7548 5.9333976e-09 -1.3337289e-09 -4.7397906e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6114838 -3.4864483 -6.1993477) to (3.6114838 3.4864483 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.1993477) to (3.6114838 3.4873177 6.1993477) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2764672e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0350745e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.0866488e-14) triclinic box = (-3.6114838 -3.4873177 -6.2008937) to (3.6114838 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29519745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019321261 estimated relative force accuracy = 5.8185402e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.077815846 -3.5052935 -9182.1226 -10166.137 -9545.8597 6.3215415e-09 -8.6344639e-10 -4.8192007e-09 -80.833989 -9062.0504 -10033.197 -9421.031 6.2388764e-09 -8.5215533e-10 -4.7561813e-09 Loop time of 7.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21184 ave 21184 max 21184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21184 Ave neighs/atom = 441.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6123841 -3.4873177 -6.2008937) to (3.6123841 3.4873177 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2008937) to (3.6123841 3.4881872 6.2008937) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2770349e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0353326e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.087668e-14) triclinic box = (-3.6123841 -3.4881872 -6.2024396) to (3.6123841 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29518545 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019334061 estimated relative force accuracy = 5.8223949e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.084947282 -3.5052337 -10021.146 -10984.466 -10491.864 6.6255726e-09 -4.3101352e-10 -4.7786922e-09 -80.832609 -9890.1022 -10840.825 -10354.665 6.5389318e-09 -4.2537728e-10 -4.7162025e-09 Loop time of 7.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21088 ave 21088 max 21088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21088 Ave neighs/atom = 439.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6132845 -3.4881872 -6.2024396) to (3.6132845 3.4881872 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2024396) to (3.6132845 3.4890566 6.2024396) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2776026e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0355907e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0886871e-14) triclinic box = (-3.6132845 -3.4890566 -6.2039856) to (3.6132845 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29517345 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019346869 estimated relative force accuracy = 5.826252e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.092089114 -3.5051666 -10857.583 -11800.17 -11434.735 6.9742705e-09 -8.8950551e-11 -4.952472e-09 -80.831062 -10715.601 -11645.862 -11285.206 6.8830698e-09 -8.7787368e-11 -4.8877098e-09 Loop time of 8.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6141849 -3.4890566 -6.2039856) to (3.6141849 3.4890566 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2039856) to (3.6141849 3.489926 6.2039856) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.2781703e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.0358489e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0897062e-14) triclinic box = (-3.6141849 -3.489926 -6.2055316) to (3.6141849 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29516145 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019359685 estimated relative force accuracy = 5.8301116e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.099241532 -3.5050947 -11691.696 -12613.61 -12374.75 7.2793421e-09 4.8998252e-10 -5.0236368e-09 -80.829404 -11538.807 -12448.665 -12212.929 7.184152e-09 4.8357515e-10 -4.957944e-09 Loop time of 8.91e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6150853 -3.489926 -6.2055316) to (3.6150853 3.489926 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2055316) to (3.6150853 3.4907955 6.2055316) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.278738e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.036107e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0907253e-14) triclinic box = (-3.6150853 -3.4907955 -6.2070776) to (3.6150853 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29514945 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019372509 estimated relative force accuracy = 5.8339737e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.10640393 -3.5050122 -12520.405 -13424.899 -13311.079 7.6082789e-09 1.0114498e-09 -5.4556387e-09 -80.827503 -12356.679 -13249.346 -13137.014 7.5087875e-09 9.9822331e-10 -5.3842968e-09 Loop time of 8.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21056 ave 21056 max 21056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21056 Ave neighs/atom = 438.66667 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6159857 -3.4907955 -6.2070776) to (3.6159857 3.4907955 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2070776) to (3.6159857 3.4916649 6.2070776) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2793057e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0363651e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0917444e-14) triclinic box = (-3.6159857 -3.4916649 -6.2086235) to (3.6159857 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29513745 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019385342 estimated relative force accuracy = 5.8378382e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.11357635 -3.5049294 -13349.711 -14233.613 -14245.228 7.8998447e-09 2.1325212e-09 -5.6952301e-09 -80.825594 -13175.14 -14047.484 -14058.947 7.7965405e-09 2.1046348e-09 -5.6207551e-09 Loop time of 6.62e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6168861 -3.4916649 -6.2086235) to (3.6168861 3.4916649 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2086235) to (3.6168861 3.4925344 6.2086235) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2798734e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0366232e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0927635e-14) triclinic box = (-3.6168861 -3.4925344 -6.2101695) to (3.6168861 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29512546 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019398183 estimated relative force accuracy = 5.8417052e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12076122 -3.5048394 -14175.276 -15039.738 -15176.355 8.1296547e-09 2.4511413e-09 -5.9234327e-09 -80.823518 -13989.909 -14843.067 -14977.898 8.0233454e-09 2.4190883e-09 -5.8459736e-09 Loop time of 7.01e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6177865 -3.4925344 -6.2101695) to (3.6177865 3.4925344 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2101695) to (3.6177865 3.4934038 6.2101695) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2804411e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0368814e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0937826e-14) triclinic box = (-3.6177865 -3.4934038 -6.2117155) to (3.6177865 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29511346 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019411032 estimated relative force accuracy = 5.8455746e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.12795379 -3.5047417 -14999.135 -15840.843 -16104.273 8.4456143e-09 3.2236118e-09 -6.1752995e-09 -80.821263 -14802.996 -15633.697 -15893.682 8.3351733e-09 3.1814575e-09 -6.0945468e-09 Loop time of 7.12e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6186869 -3.4934038 -6.2117155) to (3.6186869 3.4934038 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2117155) to (3.6186869 3.4942732 6.2117155) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2810088e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0371395e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0948018e-14) triclinic box = (-3.6186869 -3.4942732 -6.2132615) to (3.6186869 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29510146 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019423889 estimated relative force accuracy = 5.8494465e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.13515732 -3.5046439 -15821.394 -16642.759 -17029.807 8.610702e-09 3.6855266e-09 -6.4887753e-09 -80.819008 -15614.502 -16425.127 -16807.112 8.4981022e-09 3.6373319e-09 -6.4039234e-09 Loop time of 1.022e-06 on 1 procs for 0 steps with 48 atoms 195.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.022e-06 | | |100.00 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21024 ave 21024 max 21024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21024 Ave neighs/atom = 438 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-3.6195873 -3.4942732 -6.2132615) to (3.6195873 3.4942732 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2132615) to (3.6195873 3.4951427 6.2132615) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2815765e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0373976e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.0958209e-14) triclinic box = (-3.6195873 -3.4951427 -6.2148074) to (3.6195873 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29508947 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019436755 estimated relative force accuracy = 5.8533209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 725 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0.14236955 -3.5045412 -16641.161 -17442.562 -17952.643 8.8050491e-09 3.8049742e-09 -6.9622368e-09 -80.81664 -16423.549 -17214.47 -17717.881 8.6899078e-09 3.7552176e-09 -6.8711935e-09 Loop time of 7.72e-07 on 1 procs for 0 steps with 48 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: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20992 ave 20992 max 20992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20992 Ave neighs/atom = 437.33333 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 75.642364905731355407 found at scale 1 at step number 0 Changing box ... triclinic box = (-3.6015794 -3.4951427 -6.2148074) to (3.6015794 3.4951427 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.2148074) to (3.6015794 3.4777539 6.2148074) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2821442e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0376557e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.09684e-14) triclinic box = (-3.6015794 -3.4777539 -6.183888) to (3.6015794 3.4777539 6.183888) with tilt (2.2707902e-14 1.0324933e-13 4.0764577e-14) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532948 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.00019181 estimated relative force accuracy = 5.7763013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 725 Per MPI rank memory allocation (min/avg/max) = 10.53 | 10.53 | 10.53 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 725 0 -3.5056481 200.91263 -1013.5648 1042.5861 9.0233095e-09 3.9050364e-09 -6.6718383e-09 -80.842167 198.28535 -1000.3107 1028.9525 8.905314e-09 3.8539713e-09 -6.5845924e-09 731 0 -3.5056519 -16.536036 -318.44373 285.18538 6.0257052e-09 2.8576493e-09 -5.1928892e-09 -80.842255 -16.319799 -314.27953 281.45608 5.9469086e-09 2.8202806e-09 -5.1249832e-09 Loop time of 0.0303026 on 1 procs for 6 steps with 48 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 = -80.8421669383798 -80.8422545319848 -80.8422545319848 Force two-norm initial, final = 13.089965 3.8141485 Force max component initial, final = 9.2962392 2.8411814 Final line search alpha, max atom move = 3.4371706e-08 9.765625e-08 Iterations, force evaluations = 6 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010285 | 0.010285 | 0.010285 | 0.0 | 33.94 Bond | 9.0157e-05 | 9.0157e-05 | 9.0157e-05 | 0.0 | 0.30 Kspace | 0.0067808 | 0.0067808 | 0.0067808 | 0.0 | 22.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035731 | 0.00035731 | 0.00035731 | 0.0 | 1.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.772e-06 | 8.772e-06 | 8.772e-06 | 0.0 | 0.03 Other | | 0.01278 | | | 42.18 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 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) = 0.29532352 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919085 estimated relative force accuracy = 5.7792674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 731 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) = 9.404 | 9.404 | 9.404 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 731 0.0098033453 -3.5056519 -16.536263 -318.44342 284.927 5.9789553e-09 2.6281403e-09 -5.2453926e-09 -80.842255 -16.320023 -314.27922 281.20109 5.9007701e-09 2.5937728e-09 -5.1768e-09 790 0.0016355351 -3.5056526 55.675975 -584.80603 596.33716 -4.8432394e-10 -6.2067175e-09 4.0681531e-10 -80.842271 54.947915 -577.15868 588.53902 -4.7799057e-10 -6.1255539e-09 4.0149549e-10 Loop time of 0.0505661 on 1 procs for 59 steps with 48 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 = -80.8422545363025 -80.8422696454823 -80.8422707707285 Force two-norm initial, final = 1.1522792 0.2293862 Force max component initial, final = 0.22607052 0.037716335 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 59 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.029637 | 0.029637 | 0.029637 | 0.0 | 58.61 Bond | 0.00022779 | 0.00022779 | 0.00022779 | 0.0 | 0.45 Kspace | 0.019441 | 0.019441 | 0.019441 | 0.0 | 38.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001031 | 0.001031 | 0.001031 | 0.0 | 2.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002286 | | | 0.45 Nlocal: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4102 ave 4102 max 4102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21312 ave 21312 max 21312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21312 Ave neighs/atom = 444 Ave special neighs/atom = 3.3333333 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (7.20343581142879, 0.0, 0.0) Angstrom Relaxed b = (5.23638602469102e-14, 6.95309256945406, 0.0) Angstrom Relaxed c = (1.10885208554874e-13, 2.86754320531078e-14, 12.3719519967707) Angstrom Energy per atom = -3.50565262926176 eV/atom ====================================== 7.20343581142879 6.95309256945406 12.3719519967707 5.23638602469102e-14 1.10885208554874e-13 2.86754320531078e-14 -3.50565262926176 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29532352 grid = 12 12 16 stencil order = 5 estimated absolute RMS force accuracy = 0.0001919085 estimated relative force accuracy = 5.7792674e-07 using double precision KISS FFT 3d grid and FFT values/proc = 10143 2304 Generated 3 of 3 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:01 sym.txt Found 1 input files LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS LAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPSLAMMPS Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0