model name: Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 AFLOW prototype label: path to atom type mapping file:LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_IFF_CHARMM_GUI_HeinzLinMishra_2023_Nanomaterials__SM_232384752957_000 # For Simulator : LAMMPS 28 Mar 2023 - Update 1 # Running on : LAMMPS 2 Aug 2023 # ============================================================== Input datafile = input0.dat ============================================================== Reading data file ... orthogonal box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) 1 by 1 by 1 MPI processor grid reading atom labelmap ... reading bond labelmap ... reading angle labelmap ... reading dihedral labelmap ... reading atoms ... 264 atoms scanning bonds ... 4 = max bonds/atom scanning angles ... 6 = max angles/atom scanning dihedrals ... 6 = max dihedrals/atom reading bonds ... 192 bonds reading angles ... 336 angles reading dihedrals ... 288 dihedrals 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 6 = max # of 1-3 neighbors 8 = max # of 1-4 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.007 seconds Changing box ... triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) 264 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 6 = max # of 1-3 neighbors 12 = max # of special neighbors special bonds CPU = 0.000 seconds =========================== Minimization iteration: 1 =========================== Changing box ... triclinic box = (-7.5933425 -7.6315 -7.6315) to (7.5933425 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.6315) to (7.5933425 7.5933425 7.6315) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5933425 -7.5933425 -7.5933425) to (7.5933425 7.5933425 7.5933425) 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) = 0.29972194 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030350214 estimated relative force accuracy = 9.1398769e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 14 ghost atom cutoff = 14 binsize = 7, bins = 3 3 3 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2809642 -8.0572178 10906.411 10906.411 10906.411 -0.0072132482 -0.0072132482 -0.0072132481 -185.80386 10763.791 10763.791 10763.791 -0.0071189225 -0.0071189225 -0.0071189224 Loop time of 1.563e-06 on 1 procs for 0 steps with 264 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.563e-06 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114836 ave 114836 max 114836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114836 Ave neighs/atom = 434.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5952504 -7.5933425 -7.5933425) to (7.5952504 7.5933425 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5933425) to (7.5952504 7.5952504 7.5933425) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5952504 -7.5952504 -7.5952504) to (7.5952504 7.5952504 7.5952504) 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) = 0.29970937 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030369909 estimated relative force accuracy = 9.145808e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2797281 -8.057282 9825.8145 9825.8145 9825.8145 -0.0073488737 -0.007348874 -0.0073488738 -185.80534 9697.325 9697.325 9697.325 -0.0072527744 -0.0072527748 -0.0072527746 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114764 ave 114764 max 114764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114764 Ave neighs/atom = 434.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5971583 -7.5952504 -7.5952504) to (7.5971583 7.5952504 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5952504) to (7.5971583 7.5971583 7.5952504) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5971583 -7.5971583 -7.5971583) to (7.5971583 7.5971583 7.5971583) 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) = 0.29969679 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030389617 estimated relative force accuracy = 9.151743e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2784936 -8.057339 8749.7021 8749.7021 8749.7021 -0.0086088222 -0.0086088227 -0.0086088224 -185.80665 8635.2846 8635.2846 8635.2846 -0.0084962469 -0.0084962474 -0.0084962471 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 443.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114692 ave 114692 max 114692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114692 Ave neighs/atom = 434.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5990661 -7.5971583 -7.5971583) to (7.5990661 7.5971583 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5971583) to (7.5990661 7.5990661 7.5971583) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.5990661 -7.5990661 -7.5990661) to (7.5990661 7.5990661 7.5990661) 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) = 0.29968422 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030409338 estimated relative force accuracy = 9.1576819e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2772691 -8.0573898 7677.9716 7677.9716 7677.9716 -0.0063343537 -0.0063343538 -0.0063343535 -185.80782 7577.5689 7577.5689 7577.5689 -0.006251521 -0.0062515212 -0.0062515209 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114548 ave 114548 max 114548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114548 Ave neighs/atom = 433.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.600974 -7.5990661 -7.5990661) to (7.600974 7.5990661 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.5990661) to (7.600974 7.600974 7.5990661) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.600974 -7.600974 -7.600974) to (7.600974 7.600974 7.600974) 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) = 0.29967165 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030429072 estimated relative force accuracy = 9.1636247e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2760426 -8.0574341 6610.4832 6610.4832 6610.4832 -0.0075948543 -0.0075948545 -0.0075948542 -185.80885 6524.0397 6524.0397 6524.0397 -0.0074955384 -0.0074955386 -0.0074955383 Loop time of 4.81e-07 on 1 procs for 0 steps with 264 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114476 ave 114476 max 114476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114476 Ave neighs/atom = 433.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6028819 -7.600974 -7.600974) to (7.6028819 7.600974 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.600974) to (7.6028819 7.6028819 7.600974) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6028819 -7.6028819 -7.6028819) to (7.6028819 7.6028819 7.6028819) 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) = 0.29965908 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030448819 estimated relative force accuracy = 9.1695714e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2748215 -8.0574714 5547.2769 5547.2769 5547.2769 -0.008156289 -0.0081562892 -0.008156289 -185.80971 5474.7366 5474.7366 5474.7366 -0.0080496314 -0.0080496316 -0.0080496314 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114452 ave 114452 max 114452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114452 Ave neighs/atom = 433.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6047898 -7.6028819 -7.6028819) to (7.6047898 7.6028819 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6028819) to (7.6047898 7.6047898 7.6028819) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6047898 -7.6047898 -7.6047898) to (7.6047898 7.6047898 7.6047898) 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) = 0.29964651 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030468579 estimated relative force accuracy = 9.175522e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2736012 -8.0574999 4488.8636 4488.8636 4488.8636 -0.0074771342 -0.0074771343 -0.0074771339 -185.81036 4430.164 4430.164 4430.164 -0.0073793577 -0.0073793579 -0.0073793574 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114380 ave 114380 max 114380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114380 Ave neighs/atom = 433.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6066976 -7.6047898 -7.6047898) to (7.6066976 7.6047898 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6047898) to (7.6066976 7.6066976 7.6047898) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6066976 -7.6066976 -7.6066976) to (7.6066976 7.6066976 7.6066976) 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) = 0.29963394 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030488352 estimated relative force accuracy = 9.1814765e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2723846 -8.057518 3435.9332 3435.9332 3435.9332 -0.0075452872 -0.0075452868 -0.0075452865 -185.81078 3391.0024 3391.0024 3391.0024 -0.0074466195 -0.0074466191 -0.0074466188 Loop time of 4.3e-07 on 1 procs for 0 steps with 264 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114284 ave 114284 max 114284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114284 Ave neighs/atom = 432.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6086055 -7.6066976 -7.6066976) to (7.6086055 7.6066976 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6066976) to (7.6086055 7.6086055 7.6066976) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6086055 -7.6086055 -7.6086055) to (7.6086055 7.6086055 7.6086055) 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) = 0.29962138 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030508137 estimated relative force accuracy = 9.1874349e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2711641 -8.0575358 2385.6405 2385.6405 2385.6405 -0.0079793893 -0.0079793886 -0.0079793884 -185.81119 2354.4441 2354.4441 2354.4441 -0.007875045 -0.0078750443 -0.007875044 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 432.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6105134 -7.6086055 -7.6086055) to (7.6105134 7.6086055 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6086055) to (7.6105134 7.6105134 7.6086055) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6105134 -7.6105134 -7.6105134) to (7.6105134 7.6105134 7.6105134) 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) = 0.29960882 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030527936 estimated relative force accuracy = 9.1933972e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2699533 -8.0575455 1339.3673 1339.3673 1339.3673 -0.0086132454 -0.0086132448 -0.0086132443 -185.81142 1321.8528 1321.8528 1321.8528 -0.0085006123 -0.0085006117 -0.0085006112 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114092 ave 114092 max 114092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114092 Ave neighs/atom = 432.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6124213 -7.6105134 -7.6105134) to (7.6124213 7.6105134 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6105134) to (7.6124213 7.6124213 7.6105134) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) 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) = 0.29959626 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030547747 estimated relative force accuracy = 9.1993633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2687449 -8.057548 298.09523 298.09523 298.09523 -0.0088557835 -0.0088557829 -0.0088557824 -185.81147 294.19711 294.19711 294.19711 -0.0087399787 -0.0087399782 -0.0087399777 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114044 Ave neighs/atom = 431.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6143291 -7.6124213 -7.6124213) to (7.6143291 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6124213) to (7.6143291 7.6143291 7.6124213) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.6143291 -7.6143291 -7.6143291) to (7.6143291 7.6143291 7.6143291) 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) = 0.2995837 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030567572 estimated relative force accuracy = 9.2053334e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2675382 -8.0575448 -739.26625 -739.26625 -739.26625 -0.0072586559 -0.0072586556 -0.0072586549 -185.8114 -729.59906 -729.59906 -729.59906 -0.0071637364 -0.0071637361 -0.0071637354 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113900 ave 113900 max 113900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113900 Ave neighs/atom = 431.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.616237 -7.6143291 -7.6143291) to (7.616237 7.6143291 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.6143291) to (7.616237 7.616237 7.6143291) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.616237 -7.616237 -7.616237) to (7.616237 7.616237 7.616237) 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) = 0.29957114 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030587409 estimated relative force accuracy = 9.2113073e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2663364 -8.057535 -1772.9576 -1772.9576 -1772.9576 -0.0084918108 -0.0084918106 -0.0084918098 -185.81117 -1749.7732 -1749.7732 -1749.7732 -0.0083807657 -0.0083807655 -0.0083807647 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113804 ave 113804 max 113804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113804 Ave neighs/atom = 431.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6181449 -7.616237 -7.616237) to (7.6181449 7.616237 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.616237) to (7.6181449 7.6181449 7.616237) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6181449 -7.6181449 -7.6181449) to (7.6181449 7.6181449 7.6181449) 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) = 0.29955859 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030607259 estimated relative force accuracy = 9.2172851e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2651375 -8.0575188 -2802.1577 -2802.1577 -2802.1577 -0.0085714808 -0.0085714806 -0.0085714795 -185.8108 -2765.5146 -2765.5146 -2765.5146 -0.0084593939 -0.0084593936 -0.0084593925 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113732 ave 113732 max 113732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113732 Ave neighs/atom = 430.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6200528 -7.6181449 -7.6181449) to (7.6200528 7.6181449 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6181449) to (7.6200528 7.6200528 7.6181449) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6200528 -7.6200528 -7.6200528) to (7.6200528 7.6200528 7.6200528) 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) = 0.29954604 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030627122 estimated relative force accuracy = 9.2232669e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2639414 -8.0574973 -3827.6805 -3827.6805 -3827.6805 -0.0062377689 -0.0062377688 -0.0062377672 -185.8103 -3777.6269 -3777.6269 -3777.6269 -0.0061561993 -0.0061561992 -0.0061561976 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113708 ave 113708 max 113708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113708 Ave neighs/atom = 430.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6219606 -7.6200528 -7.6200528) to (7.6219606 7.6200528 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6200528) to (7.6219606 7.6219606 7.6200528) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6219606 -7.6219606 -7.6219606) to (7.6219606 7.6219606 7.6219606) 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) = 0.29953349 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030646998 estimated relative force accuracy = 9.2292525e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.262748 -8.0574676 -4848.5909 -4848.5909 -4848.5909 -0.0071042853 -0.007104285 -0.0071042834 -185.80962 -4785.1871 -4785.1871 -4785.1871 -0.0070113845 -0.0070113842 -0.0070113826 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113612 ave 113612 max 113612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113612 Ave neighs/atom = 430.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6238685 -7.6219606 -7.6219606) to (7.6238685 7.6219606 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6219606) to (7.6238685 7.6238685 7.6219606) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6238685 -7.6238685 -7.6238685) to (7.6238685 7.6238685 7.6238685) 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) = 0.29952094 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030666887 estimated relative force accuracy = 9.235242e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2615508 -8.0574315 -5865.5434 -5865.5434 -5865.5434 -0.0075033517 -0.0075033514 -0.0075033496 -185.80879 -5788.8412 -5788.8412 -5788.8412 -0.0074052324 -0.007405232 -0.0074052303 Loop time of 5.11e-07 on 1 procs for 0 steps with 264 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 | | 5.11e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113468 ave 113468 max 113468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113468 Ave neighs/atom = 429.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6257764 -7.6238685 -7.6238685) to (7.6257764 7.6238685 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6238685) to (7.6257764 7.6257764 7.6238685) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6257764 -7.6257764 -7.6257764) to (7.6257764 7.6257764 7.6257764) 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) = 0.29950839 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030686789 estimated relative force accuracy = 9.2412353e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2603645 -8.0573899 -6878.3768 -6878.3768 -6878.3768 -0.0065089642 -0.006508963 -0.0065089617 -185.80783 -6788.4301 -6788.4301 -6788.4301 -0.0064238482 -0.006423847 -0.0064238457 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113348 ave 113348 max 113348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113348 Ave neighs/atom = 429.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6276843 -7.6257764 -7.6257764) to (7.6276843 7.6257764 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6257764) to (7.6276843 7.6276843 7.6257764) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6276843 -7.6276843 -7.6276843) to (7.6276843 7.6276843 7.6276843) 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) = 0.29949585 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030706704 estimated relative force accuracy = 9.2472326e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2591794 -8.0573384 -7886.403 -7886.403 -7886.403 -0.0074157596 -0.007415758 -0.0074157569 -185.80664 -7783.2746 -7783.2746 -7783.2746 -0.0073187857 -0.0073187841 -0.0073187831 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113228 ave 113228 max 113228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113228 Ave neighs/atom = 428.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6295921 -7.6276843 -7.6276843) to (7.6295921 7.6276843 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6276843) to (7.6295921 7.6295921 7.6276843) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6295921 -7.6295921 -7.6295921) to (7.6295921 7.6295921 7.6295921) 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) = 0.2994833 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030726631 estimated relative force accuracy = 9.2532338e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2579939 -8.0572812 -8890.9458 -8890.9458 -8890.9458 -0.0080475324 -0.0080475308 -0.0080475299 -185.80532 -8774.6813 -8774.6813 -8774.6813 -0.007942297 -0.0079422953 -0.0079422945 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6315 -7.6295921 -7.6295921) to (7.6315 7.6295921 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6295921) to (7.6315 7.6315 7.6295921) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6315 -7.6315 -7.6315) to (7.6315 7.6315 7.6315) 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) = 0.29947076 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030746572 estimated relative force accuracy = 9.2592388e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2568165 -8.0572233 -9892.3366 -9892.3366 -9892.3366 -0.0075408977 -0.007540896 -0.0075408952 -185.80399 -9762.9772 -9762.9772 -9762.9772 -0.0074422873 -0.0074422857 -0.0074422849 Loop time of 4.5e-07 on 1 procs for 0 steps with 264 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113156 ave 113156 max 113156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113156 Ave neighs/atom = 428.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6334079 -7.6315 -7.6315) to (7.6334079 7.6315 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6315) to (7.6334079 7.6334079 7.6315) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6334079 -7.6334079 -7.6334079) to (7.6334079 7.6334079 7.6334079) 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) = 0.29945822 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030766525 estimated relative force accuracy = 9.2652477e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.255639 -8.0571564 -10889.516 -10889.516 -10889.516 -0.0085705692 -0.0085705673 -0.0085705668 -185.80244 -10747.117 -10747.117 -10747.117 -0.0084584942 -0.0084584923 -0.0084584917 Loop time of 4.7e-07 on 1 procs for 0 steps with 264 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113060 ave 113060 max 113060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113060 Ave neighs/atom = 428.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6353157 -7.6334079 -7.6334079) to (7.6353157 7.6334079 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6334079) to (7.6353157 7.6353157 7.6334079) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6353157 -7.6353157 -7.6353157) to (7.6353157 7.6353157 7.6353157) 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) = 0.29944568 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030786492 estimated relative force accuracy = 9.2712605e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2544633 -8.0570836 -11882.678 -11882.678 -11882.678 -0.0080364842 -0.0080364824 -0.0080364816 -185.80076 -11727.291 -11727.291 -11727.291 -0.0079313933 -0.0079313914 -0.0079313906 Loop time of 4.21e-07 on 1 procs for 0 steps with 264 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112964 ave 112964 max 112964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112964 Ave neighs/atom = 427.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6372236 -7.6353157 -7.6353157) to (7.6372236 7.6353157 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6353157) to (7.6372236 7.6372236 7.6353157) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6372236 -7.6372236 -7.6372236) to (7.6372236 7.6372236 7.6372236) 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) = 0.29943315 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030806471 estimated relative force accuracy = 9.2772772e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2532964 -8.0570062 -12871.986 -12871.986 -12871.986 -0.0084300557 -0.0084300534 -0.0084300528 -185.79898 -12703.663 -12703.663 -12703.663 -0.0083198181 -0.0083198158 -0.0083198153 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112868 ave 112868 max 112868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112868 Ave neighs/atom = 427.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6391315 -7.6372236 -7.6372236) to (7.6391315 7.6372236 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6372236) to (7.6391315 7.6391315 7.6372236) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6391315 -7.6391315 -7.6391315) to (7.6391315 7.6391315 7.6391315) 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) = 0.29942061 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030826463 estimated relative force accuracy = 9.2832978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2521263 -8.0569156 -13855.88 -13855.88 -13855.88 -0.0086440859 -0.0086440837 -0.0086440831 -185.79689 -13674.691 -13674.691 -13674.691 -0.0085310495 -0.0085310473 -0.0085310467 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112796 ave 112796 max 112796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112796 Ave neighs/atom = 427.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6410394 -7.6391315 -7.6391315) to (7.6410394 7.6391315 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6391315) to (7.6410394 7.6410394 7.6391315) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6410394 -7.6410394 -7.6410394) to (7.6410394 7.6410394 7.6410394) 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) = 0.29940808 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030846468 estimated relative force accuracy = 9.2893222e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2509622 -8.0568218 -14836.598 -14836.598 -14836.598 -0.0076927735 -0.007692771 -0.0076927704 -185.79473 -14642.584 -14642.584 -14642.584 -0.0075921772 -0.0075921747 -0.0075921741 Loop time of 5.61e-07 on 1 procs for 0 steps with 264 atoms 356.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112772 ave 112772 max 112772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112772 Ave neighs/atom = 427.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6429473 -7.6410394 -7.6410394) to (7.6429473 7.6410394 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6410394) to (7.6429473 7.6429473 7.6410394) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6429473 -7.6429473 -7.6429473) to (7.6429473 7.6429473 7.6429473) 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) = 0.29939555 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030866486 estimated relative force accuracy = 9.2953506e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2497986 -8.0567252 -15814.17 -15814.17 -15814.17 -0.0081121404 -0.0081121378 -0.0081121367 -185.7925 -15607.373 -15607.373 -15607.373 -0.0080060601 -0.0080060575 -0.0080060565 Loop time of 4.3e-07 on 1 procs for 0 steps with 264 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112700 ave 112700 max 112700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112700 Ave neighs/atom = 426.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6448551 -7.6429473 -7.6429473) to (7.6448551 7.6429473 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6429473) to (7.6448551 7.6448551 7.6429473) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.6448551 -7.6448551 -7.6448551) to (7.6448551 7.6448551 7.6448551) 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) = 0.29938302 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030886517 estimated relative force accuracy = 9.3013828e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2486384 -8.0566036 -16783.576 -16783.576 -16783.576 -0.0076013777 -0.0076013755 -0.0076013743 -185.78969 -16564.102 -16564.102 -16564.102 -0.0075019765 -0.0075019744 -0.0075019732 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112556 ave 112556 max 112556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112556 Ave neighs/atom = 426.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.646763 -7.6448551 -7.6448551) to (7.646763 7.6448551 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.6448551) to (7.646763 7.646763 7.6448551) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.646763 -7.646763 -7.646763) to (7.646763 7.646763 7.646763) 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) = 0.2993705 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003090656 estimated relative force accuracy = 9.3074189e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2474825 -8.0564947 -17753.358 -17753.358 -17753.358 -0.0082692927 -0.0082692908 -0.0082692892 -185.78718 -17521.202 -17521.202 -17521.202 -0.0081611574 -0.0081611555 -0.0081611539 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112532 ave 112532 max 112532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112532 Ave neighs/atom = 426.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6486709 -7.646763 -7.646763) to (7.6486709 7.646763 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.646763) to (7.6486709 7.6486709 7.646763) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6486709 -7.6486709 -7.6486709) to (7.6486709 7.6486709 7.6486709) 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) = 0.29935797 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030926617 estimated relative force accuracy = 9.3134588e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2463273 -8.0563751 -18717.954 -18717.954 -18717.954 -0.0091491421 -0.0091491401 -0.0091491383 -185.78442 -18473.185 -18473.185 -18473.185 -0.0090295013 -0.0090294992 -0.0090294975 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112460 ave 112460 max 112460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112460 Ave neighs/atom = 425.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6505787 -7.6486709 -7.6486709) to (7.6505787 7.6486709 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6486709) to (7.6505787 7.6505787 7.6486709) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6505787 -7.6505787 -7.6505787) to (7.6505787 7.6505787 7.6505787) 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) = 0.29934545 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030946686 estimated relative force accuracy = 9.3195027e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2451788 -8.0562472 -19678.703 -19678.703 -19678.703 -0.0085464587 -0.008546457 -0.0085464551 -185.78148 -19421.37 -19421.37 -19421.37 -0.0084346989 -0.0084346973 -0.0084346954 Loop time of 4.91e-07 on 1 procs for 0 steps with 264 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112436 ave 112436 max 112436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112436 Ave neighs/atom = 425.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6524866 -7.6505787 -7.6505787) to (7.6524866 7.6505787 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6505787) to (7.6524866 7.6524866 7.6505787) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6524866 -7.6524866 -7.6524866) to (7.6524866 7.6524866 7.6524866) 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) = 0.29933293 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030966769 estimated relative force accuracy = 9.3255504e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2440302 -8.0561117 -20635.126 -20635.126 -20635.126 -0.0077895634 -0.0077895614 -0.0077895596 -185.77835 -20365.286 -20365.286 -20365.286 -0.0076877014 -0.0076876994 -0.0076876976 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 atoms 464.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112388 ave 112388 max 112388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112388 Ave neighs/atom = 425.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6543945 -7.6524866 -7.6524866) to (7.6543945 7.6524866 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6524866) to (7.6543945 7.6543945 7.6524866) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6543945 -7.6543945 -7.6543945) to (7.6543945 7.6543945 7.6543945) 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) = 0.29932041 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030986864 estimated relative force accuracy = 9.331602e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2428832 -8.0559778 -21589.452 -21589.452 -21589.452 -0.0085939523 -0.0085939501 -0.0085939482 -185.77526 -21307.133 -21307.133 -21307.133 -0.0084815715 -0.0084815693 -0.0084815675 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112292 ave 112292 max 112292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112292 Ave neighs/atom = 425.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6563024 -7.6543945 -7.6543945) to (7.6563024 7.6543945 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6543945) to (7.6563024 7.6563024 7.6543945) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6563024 -7.6563024 -7.6563024) to (7.6563024 7.6563024 7.6563024) 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) = 0.2993079 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031006972 estimated relative force accuracy = 9.3376575e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2417398 -8.0558243 -22537.08 -22537.08 -22537.08 -0.0088081451 -0.008808143 -0.0088081412 -185.77172 -22242.369 -22242.369 -22242.369 -0.0086929634 -0.0086929613 -0.0086929595 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112220 ave 112220 max 112220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112220 Ave neighs/atom = 425.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6582103 -7.6563024 -7.6563024) to (7.6582103 7.6563024 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6563024) to (7.6582103 7.6582103 7.6563024) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6582103 -7.6582103 -7.6582103) to (7.6582103 7.6582103 7.6582103) 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) = 0.29929538 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031027093 estimated relative force accuracy = 9.3437168e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2406007 -8.0556753 -23483.2 -23483.2 -23483.2 -0.0064339761 -0.0064339738 -0.0064339721 -185.76829 -23176.117 -23176.117 -23176.117 -0.0063498407 -0.0063498385 -0.0063498368 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112172 ave 112172 max 112172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112172 Ave neighs/atom = 424.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6601181 -7.6582103 -7.6582103) to (7.6601181 7.6582103 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6582103) to (7.6601181 7.6601181 7.6582103) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.6601181 -7.6601181 -7.6601181) to (7.6601181 7.6601181 7.6601181) 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) = 0.29928287 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031047226 estimated relative force accuracy = 9.34978e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2394617 -8.0555228 -24426.363 -24426.363 -24426.363 -0.008822709 -0.0088227065 -0.0088227047 -185.76477 -24106.946 -24106.946 -24106.946 -0.0087073368 -0.0087073344 -0.0087073326 Loop time of 4.5e-07 on 1 procs for 0 steps with 264 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112100 ave 112100 max 112100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112100 Ave neighs/atom = 424.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.662026 -7.6601181 -7.6601181) to (7.662026 7.6601181 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.6601181) to (7.662026 7.662026 7.6601181) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.662026 -7.662026 -7.662026) to (7.662026 7.662026 7.662026) 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) = 0.29927036 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031067373 estimated relative force accuracy = 9.3558471e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2383257 -8.0553647 -25365.818 -25365.818 -25365.818 -0.0075050474 -0.0075050448 -0.0075050428 -185.76112 -25034.116 -25034.116 -25034.116 -0.0074069059 -0.0074069034 -0.0074069014 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112004 ave 112004 max 112004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112004 Ave neighs/atom = 424.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6639339 -7.662026 -7.662026) to (7.6639339 7.662026 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.662026) to (7.6639339 7.6639339 7.662026) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6639339 -7.6639339 -7.6639339) to (7.6639339 7.6639339 7.6639339) 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) = 0.29925785 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031087533 estimated relative force accuracy = 9.3619181e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2371937 -8.0551991 -26301.141 -26301.141 -26301.141 -0.0064486494 -0.0064486471 -0.0064486446 -185.75731 -25957.208 -25957.208 -25957.208 -0.0063643221 -0.0063643199 -0.0063643173 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111860 ave 111860 max 111860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111860 Ave neighs/atom = 423.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6658417 -7.6639339 -7.6639339) to (7.6658417 7.6639339 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6639339) to (7.6658417 7.6658417 7.6639339) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6658417 -7.6658417 -7.6658417) to (7.6658417 7.6658417 7.6658417) 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) = 0.29924534 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031107705 estimated relative force accuracy = 9.3679929e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.236062 -8.0550128 -27229.615 -27229.615 -27229.615 -0.0082608695 -0.0082608667 -0.0082608638 -185.75301 -26873.541 -26873.541 -26873.541 -0.0081528443 -0.0081528415 -0.0081528387 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111836 ave 111836 max 111836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111836 Ave neighs/atom = 423.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6677496 -7.6658417 -7.6658417) to (7.6677496 7.6658417 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6658417) to (7.6677496 7.6677496 7.6658417) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6677496 -7.6677496 -7.6677496) to (7.6677496 7.6677496 7.6677496) 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) = 0.29923283 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003112789 estimated relative force accuracy = 9.3740716e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2349352 -8.0548369 -28157.813 -28157.813 -28157.813 -0.0094648254 -0.0094648223 -0.0094648191 -185.74895 -27789.601 -27789.601 -27789.601 -0.0093410564 -0.0093410533 -0.0093410502 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111764 ave 111764 max 111764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111764 Ave neighs/atom = 423.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6696575 -7.6677496 -7.6677496) to (7.6696575 7.6677496 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6677496) to (7.6696575 7.6696575 7.6677496) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6696575 -7.6696575 -7.6696575) to (7.6696575 7.6696575 7.6696575) 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) = 0.29922033 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00031148088 estimated relative force accuracy = 9.3801542e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 0 1.2338069 -8.0546519 -29081.691 -29081.691 -29081.691 -0.0073969682 -0.0073969649 -0.0073969618 -185.74469 -28701.397 -28701.397 -28701.397 -0.0073002401 -0.0073002367 -0.0073002337 Loop time of 4.21e-07 on 1 procs for 0 steps with 264 atoms 237.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 111548 ave 111548 max 111548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111548 Ave neighs/atom = 422.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 294.19711425862647047 found at scale 0.99750000000000005329 at step number -10 Changing box ... triclinic box = (-7.6124213 -7.6696575 -7.6696575) to (7.6124213 7.6696575 7.6696575) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6696575) to (7.6124213 7.6124213 7.6696575) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) triclinic box = (-7.6124213 -7.6124213 -7.6124213) to (7.6124213 7.6124213 7.6124213) with tilt (0 0 0) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29959626 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030547747 estimated relative force accuracy = 9.1993633e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 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) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_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 -8.057548 298.09523 298.09523 298.09523 -0.0088557861 -0.0088557823 -0.0088557794 -185.81147 294.19711 294.19711 294.19711 -0.0087399814 -0.0087399776 -0.0087399748 2 0 -8.0575483 3.3466568 3.3466568 3.3466568 -0.0046848897 -0.0046848873 -0.004684885 -185.81148 3.3028935 3.3028935 3.3028935 -0.0046236267 -0.0046236243 -0.004623622 Loop time of 0.262577 on 1 procs for 2 steps with 264 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -185.811473628343 -185.811479292087 -185.811479292087 Force two-norm initial, final = 26.226078 0.29447721 Force max component initial, final = 15.141633 0.17001633 Final line search alpha, max atom move = 3.6761175e-05 6.25e-06 Iterations, force evaluations = 2 29 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10045 | 0.10045 | 0.10045 | 0.0 | 38.25 Bond | 0.0012935 | 0.0012935 | 0.0012935 | 0.0 | 0.49 Kspace | 0.056038 | 0.056038 | 0.056038 | 0.0 | 21.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062535 | 0.00062535 | 0.00062535 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1887e-05 | 4.1887e-05 | 4.1887e-05 | 0.0 | 0.02 Other | | 0.1041 | | | 39.66 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114044 ave 114044 max 114044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114044 Ave neighs/atom = 431.98485 Ave special neighs/atom = 4 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) = 0.2995927 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030553369 estimated relative force accuracy = 9.2010564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 2 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 2 1.2684023 -8.0575483 3.3471042 3.3471042 3.3471042 -0.0046841743 -0.0046841722 -0.0046841696 -185.81148 3.303335 3.303335 3.303335 -0.0046229206 -0.0046229185 -0.004622916 241 0.00091238674 -8.0937587 5706.3142 5706.3142 5706.3142 -0.011052402 -0.011052402 -0.011052403 -186.64651 5631.6942 5631.6942 5631.6942 -0.010907872 -0.010907873 -0.010907873 Loop time of 1.26293 on 1 procs for 239 steps with 264 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -185.811479282801 -186.646511251472 -186.646510866433 Force two-norm initial, final = 397.72044 0.22969566 Force max component initial, final = 29.250051 0.021040138 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 239 241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8036 | 0.8036 | 0.8036 | 0.0 | 63.63 Bond | 0.0091579 | 0.0091579 | 0.0091579 | 0.0 | 0.73 Kspace | 0.44353 | 0.44353 | 0.44353 | 0.0 | 35.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0048862 | 0.0048862 | 0.0048862 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001751 | | | 0.14 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113996 ave 113996 max 113996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113996 Ave neighs/atom = 431.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =========================== Minimization iteration: 2 =========================== Changing box ... triclinic box = (-7.5748977 -7.6129625 -7.6129625) to (7.5748977 7.6129625 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.5748977 -7.5748977 -7.6129625) to (7.5748977 7.5748977 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.5748977 -7.5748977 -7.5748977) to (7.5748977 7.5748977 7.5748977) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.5748977 -7.5748977 -7.5748977) to (7.5748977 7.5748977 7.5748977) with tilt (-3.1995905e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.5748977 -7.5748977 -7.5748977) to (7.5748977 7.5748977 7.5748977) with tilt (-3.1995905e-08 -3.1995891e-08 -3.2156664e-08) triclinic box = (-7.5748977 -7.5748977 -7.5748977) to (7.5748977 7.5748977 7.5748977) with tilt (-3.1995905e-08 -3.1995891e-08 -3.199588e-08) 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) = 0.29984363 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030160475 estimated relative force accuracy = 9.0827375e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.088596563 -8.0918216 26553.581 26553.581 26553.581 -0.011229006 -0.011229007 -0.011229007 -186.60184 26206.347 26206.347 26206.347 -0.011082168 -0.011082168 -0.011082169 Loop time of 6.92e-07 on 1 procs for 0 steps with 264 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115436 ave 115436 max 115436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115436 Ave neighs/atom = 437.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5768009 -7.5748977 -7.5748977) to (7.5768009 7.5748977 7.5748977) with tilt (-3.1995905e-08 -3.1995891e-08 -3.199588e-08) triclinic box = (-7.5768009 -7.5768009 -7.5748977) to (7.5768009 7.5768009 7.5748977) with tilt (-3.1995905e-08 -3.1995891e-08 -3.199588e-08) triclinic box = (-7.5768009 -7.5768009 -7.5768009) to (7.5768009 7.5768009 7.5768009) with tilt (-3.1995905e-08 -3.1995891e-08 -3.199588e-08) triclinic box = (-7.5768009 -7.5768009 -7.5768009) to (7.5768009 7.5768009 7.5768009) with tilt (-3.2003944e-08 -3.1995891e-08 -3.199588e-08) triclinic box = (-7.5768009 -7.5768009 -7.5768009) to (7.5768009 7.5768009 7.5768009) with tilt (-3.2003944e-08 -3.200393e-08 -3.199588e-08) triclinic box = (-7.5768009 -7.5768009 -7.5768009) to (7.5768009 7.5768009 7.5768009) with tilt (-3.2003944e-08 -3.200393e-08 -3.200392e-08) 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) = 0.29983106 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030179997 estimated relative force accuracy = 9.0886166e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.083917698 -8.091983 25470.164 25470.164 25470.164 -0.0094421974 -0.0094421982 -0.0094421989 -186.60556 25137.098 25137.098 25137.098 -0.0093187243 -0.0093187251 -0.0093187258 Loop time of 4.91e-07 on 1 procs for 0 steps with 264 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115316 ave 115316 max 115316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115316 Ave neighs/atom = 436.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5787041 -7.5768009 -7.5768009) to (7.5787041 7.5768009 7.5768009) with tilt (-3.2003944e-08 -3.200393e-08 -3.200392e-08) triclinic box = (-7.5787041 -7.5787041 -7.5768009) to (7.5787041 7.5787041 7.5768009) with tilt (-3.2003944e-08 -3.200393e-08 -3.200392e-08) triclinic box = (-7.5787041 -7.5787041 -7.5787041) to (7.5787041 7.5787041 7.5787041) with tilt (-3.2003944e-08 -3.200393e-08 -3.200392e-08) triclinic box = (-7.5787041 -7.5787041 -7.5787041) to (7.5787041 7.5787041 7.5787041) with tilt (-3.2011983e-08 -3.200393e-08 -3.200392e-08) triclinic box = (-7.5787041 -7.5787041 -7.5787041) to (7.5787041 7.5787041 7.5787041) with tilt (-3.2011983e-08 -3.2011969e-08 -3.200392e-08) triclinic box = (-7.5787041 -7.5787041 -7.5787041) to (7.5787041 7.5787041 7.5787041) with tilt (-3.2011983e-08 -3.2011969e-08 -3.2011959e-08) 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) = 0.2998185 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030199533 estimated relative force accuracy = 9.0944995e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.079268818 -8.0921371 24391.145 24391.145 24391.145 -0.0105654 -0.010565401 -0.010565401 -186.60912 24072.189 24072.189 24072.189 -0.010427239 -0.01042724 -0.010427241 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115220 ave 115220 max 115220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115220 Ave neighs/atom = 436.43939 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5806074 -7.5787041 -7.5787041) to (7.5806074 7.5787041 7.5787041) with tilt (-3.2011983e-08 -3.2011969e-08 -3.2011959e-08) triclinic box = (-7.5806074 -7.5806074 -7.5787041) to (7.5806074 7.5806074 7.5787041) with tilt (-3.2011983e-08 -3.2011969e-08 -3.2011959e-08) triclinic box = (-7.5806074 -7.5806074 -7.5806074) to (7.5806074 7.5806074 7.5806074) with tilt (-3.2011983e-08 -3.2011969e-08 -3.2011959e-08) triclinic box = (-7.5806074 -7.5806074 -7.5806074) to (7.5806074 7.5806074 7.5806074) with tilt (-3.2020022e-08 -3.2011969e-08 -3.2011959e-08) triclinic box = (-7.5806074 -7.5806074 -7.5806074) to (7.5806074 7.5806074 7.5806074) with tilt (-3.2020022e-08 -3.2020008e-08 -3.2011959e-08) triclinic box = (-7.5806074 -7.5806074 -7.5806074) to (7.5806074 7.5806074 7.5806074) with tilt (-3.2020022e-08 -3.2020008e-08 -3.2019998e-08) 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) = 0.29980594 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030219081 estimated relative force accuracy = 9.1003864e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.074654431 -8.0922827 23317.094 23317.094 23317.094 -0.0081330987 -0.0081330998 -0.0081331005 -186.61247 23012.183 23012.183 23012.183 -0.0080267444 -0.0080267454 -0.0080267462 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115196 ave 115196 max 115196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115196 Ave neighs/atom = 436.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5825106 -7.5806074 -7.5806074) to (7.5825106 7.5806074 7.5806074) with tilt (-3.2020022e-08 -3.2020008e-08 -3.2019998e-08) triclinic box = (-7.5825106 -7.5825106 -7.5806074) to (7.5825106 7.5825106 7.5806074) with tilt (-3.2020022e-08 -3.2020008e-08 -3.2019998e-08) triclinic box = (-7.5825106 -7.5825106 -7.5825106) to (7.5825106 7.5825106 7.5825106) with tilt (-3.2020022e-08 -3.2020008e-08 -3.2019998e-08) triclinic box = (-7.5825106 -7.5825106 -7.5825106) to (7.5825106 7.5825106 7.5825106) with tilt (-3.2028061e-08 -3.2020008e-08 -3.2019998e-08) triclinic box = (-7.5825106 -7.5825106 -7.5825106) to (7.5825106 7.5825106 7.5825106) with tilt (-3.2028061e-08 -3.2028047e-08 -3.2019998e-08) triclinic box = (-7.5825106 -7.5825106 -7.5825106) to (7.5825106 7.5825106 7.5825106) with tilt (-3.2028061e-08 -3.2028047e-08 -3.2028037e-08) 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) = 0.29979338 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030238642 estimated relative force accuracy = 9.1062771e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.070067895 -8.092407 22250.903 22250.903 22250.903 -0.011535211 -0.011535212 -0.011535213 -186.61534 21959.934 21959.934 21959.934 -0.011384368 -0.011384369 -0.01138437 Loop time of 4.91e-07 on 1 procs for 0 steps with 264 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115100 ave 115100 max 115100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115100 Ave neighs/atom = 435.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5844139 -7.5825106 -7.5825106) to (7.5844139 7.5825106 7.5825106) with tilt (-3.2028061e-08 -3.2028047e-08 -3.2028037e-08) triclinic box = (-7.5844139 -7.5844139 -7.5825106) to (7.5844139 7.5844139 7.5825106) with tilt (-3.2028061e-08 -3.2028047e-08 -3.2028037e-08) triclinic box = (-7.5844139 -7.5844139 -7.5844139) to (7.5844139 7.5844139 7.5844139) with tilt (-3.2028061e-08 -3.2028047e-08 -3.2028037e-08) triclinic box = (-7.5844139 -7.5844139 -7.5844139) to (7.5844139 7.5844139 7.5844139) with tilt (-3.20361e-08 -3.2028047e-08 -3.2028037e-08) triclinic box = (-7.5844139 -7.5844139 -7.5844139) to (7.5844139 7.5844139 7.5844139) with tilt (-3.20361e-08 -3.2036086e-08 -3.2028037e-08) triclinic box = (-7.5844139 -7.5844139 -7.5844139) to (7.5844139 7.5844139 7.5844139) with tilt (-3.20361e-08 -3.2036086e-08 -3.2036076e-08) 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) = 0.29978083 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030258215 estimated relative force accuracy = 9.1121717e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.065507908 -8.0925396 21185.413 21185.413 21185.413 -0.008931458 -0.0089314592 -0.0089314602 -186.6184 20908.377 20908.377 20908.377 -0.0088146637 -0.0088146649 -0.0088146659 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115028 ave 115028 max 115028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115028 Ave neighs/atom = 435.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5863171 -7.5844139 -7.5844139) to (7.5863171 7.5844139 7.5844139) with tilt (-3.20361e-08 -3.2036086e-08 -3.2036076e-08) triclinic box = (-7.5863171 -7.5863171 -7.5844139) to (7.5863171 7.5863171 7.5844139) with tilt (-3.20361e-08 -3.2036086e-08 -3.2036076e-08) triclinic box = (-7.5863171 -7.5863171 -7.5863171) to (7.5863171 7.5863171 7.5863171) with tilt (-3.20361e-08 -3.2036086e-08 -3.2036076e-08) triclinic box = (-7.5863171 -7.5863171 -7.5863171) to (7.5863171 7.5863171 7.5863171) with tilt (-3.204414e-08 -3.2036086e-08 -3.2036076e-08) triclinic box = (-7.5863171 -7.5863171 -7.5863171) to (7.5863171 7.5863171 7.5863171) with tilt (-3.204414e-08 -3.2044126e-08 -3.2036076e-08) triclinic box = (-7.5863171 -7.5863171 -7.5863171) to (7.5863171 7.5863171 7.5863171) with tilt (-3.204414e-08 -3.2044126e-08 -3.2044115e-08) 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) = 0.29976827 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030277802 estimated relative force accuracy = 9.1180702e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.060980283 -8.0926653 20124.323 20124.323 20124.323 -0.010336316 -0.010336317 -0.010336318 -186.6213 19861.163 19861.163 19861.163 -0.010201151 -0.010201152 -0.010201153 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 115004 ave 115004 max 115004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115004 Ave neighs/atom = 435.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5882203 -7.5863171 -7.5863171) to (7.5882203 7.5863171 7.5863171) with tilt (-3.204414e-08 -3.2044126e-08 -3.2044115e-08) triclinic box = (-7.5882203 -7.5882203 -7.5863171) to (7.5882203 7.5882203 7.5863171) with tilt (-3.204414e-08 -3.2044126e-08 -3.2044115e-08) triclinic box = (-7.5882203 -7.5882203 -7.5882203) to (7.5882203 7.5882203 7.5882203) with tilt (-3.204414e-08 -3.2044126e-08 -3.2044115e-08) triclinic box = (-7.5882203 -7.5882203 -7.5882203) to (7.5882203 7.5882203 7.5882203) with tilt (-3.2052179e-08 -3.2044126e-08 -3.2044115e-08) triclinic box = (-7.5882203 -7.5882203 -7.5882203) to (7.5882203 7.5882203 7.5882203) with tilt (-3.2052179e-08 -3.2052165e-08 -3.2044115e-08) triclinic box = (-7.5882203 -7.5882203 -7.5882203) to (7.5882203 7.5882203 7.5882203) with tilt (-3.2052179e-08 -3.2052165e-08 -3.2052155e-08) 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) = 0.29975572 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030297402 estimated relative force accuracy = 9.1239726e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.056481804 -8.0927858 19067.193 19067.193 19067.193 -0.009472946 -0.0094729473 -0.0094729484 -186.62407 18817.857 18817.857 18817.857 -0.0093490708 -0.0093490721 -0.0093490731 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114980 ave 114980 max 114980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114980 Ave neighs/atom = 435.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5901236 -7.5882203 -7.5882203) to (7.5901236 7.5882203 7.5882203) with tilt (-3.2052179e-08 -3.2052165e-08 -3.2052155e-08) triclinic box = (-7.5901236 -7.5901236 -7.5882203) to (7.5901236 7.5901236 7.5882203) with tilt (-3.2052179e-08 -3.2052165e-08 -3.2052155e-08) triclinic box = (-7.5901236 -7.5901236 -7.5901236) to (7.5901236 7.5901236 7.5901236) with tilt (-3.2052179e-08 -3.2052165e-08 -3.2052155e-08) triclinic box = (-7.5901236 -7.5901236 -7.5901236) to (7.5901236 7.5901236 7.5901236) with tilt (-3.2060218e-08 -3.2052165e-08 -3.2052155e-08) triclinic box = (-7.5901236 -7.5901236 -7.5901236) to (7.5901236 7.5901236 7.5901236) with tilt (-3.2060218e-08 -3.2060204e-08 -3.2052155e-08) triclinic box = (-7.5901236 -7.5901236 -7.5901236) to (7.5901236 7.5901236 7.5901236) with tilt (-3.2060218e-08 -3.2060204e-08 -3.2060194e-08) 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) = 0.29974317 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030317014 estimated relative force accuracy = 9.1298789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.052012795 -8.0929001 18014.264 18014.264 18014.264 -0.0099708821 -0.0099708839 -0.0099708852 -186.62671 17778.697 17778.697 17778.697 -0.0098404955 -0.0098404974 -0.0098404986 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114932 ave 114932 max 114932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114932 Ave neighs/atom = 435.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5920268 -7.5901236 -7.5901236) to (7.5920268 7.5901236 7.5901236) with tilt (-3.2060218e-08 -3.2060204e-08 -3.2060194e-08) triclinic box = (-7.5920268 -7.5920268 -7.5901236) to (7.5920268 7.5920268 7.5901236) with tilt (-3.2060218e-08 -3.2060204e-08 -3.2060194e-08) triclinic box = (-7.5920268 -7.5920268 -7.5920268) to (7.5920268 7.5920268 7.5920268) with tilt (-3.2060218e-08 -3.2060204e-08 -3.2060194e-08) triclinic box = (-7.5920268 -7.5920268 -7.5920268) to (7.5920268 7.5920268 7.5920268) with tilt (-3.2068257e-08 -3.2060204e-08 -3.2060194e-08) triclinic box = (-7.5920268 -7.5920268 -7.5920268) to (7.5920268 7.5920268 7.5920268) with tilt (-3.2068257e-08 -3.2068243e-08 -3.2060194e-08) triclinic box = (-7.5920268 -7.5920268 -7.5920268) to (7.5920268 7.5920268 7.5920268) with tilt (-3.2068257e-08 -3.2068243e-08 -3.2068233e-08) 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) = 0.29973062 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003033664 estimated relative force accuracy = 9.135789e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.047573412 -8.0930059 16965.934 16965.934 16965.934 -0.010062766 -0.010062768 -0.01006277 -186.62915 16744.075 16744.075 16744.075 -0.009931178 -0.00993118 -0.0099311816 Loop time of 4.2e-07 on 1 procs for 0 steps with 264 atoms 238.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.2e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114884 ave 114884 max 114884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114884 Ave neighs/atom = 435.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5939301 -7.5920268 -7.5920268) to (7.5939301 7.5920268 7.5920268) with tilt (-3.2068257e-08 -3.2068243e-08 -3.2068233e-08) triclinic box = (-7.5939301 -7.5939301 -7.5920268) to (7.5939301 7.5939301 7.5920268) with tilt (-3.2068257e-08 -3.2068243e-08 -3.2068233e-08) triclinic box = (-7.5939301 -7.5939301 -7.5939301) to (7.5939301 7.5939301 7.5939301) with tilt (-3.2068257e-08 -3.2068243e-08 -3.2068233e-08) triclinic box = (-7.5939301 -7.5939301 -7.5939301) to (7.5939301 7.5939301 7.5939301) with tilt (-3.2076296e-08 -3.2068243e-08 -3.2068233e-08) triclinic box = (-7.5939301 -7.5939301 -7.5939301) to (7.5939301 7.5939301 7.5939301) with tilt (-3.2076296e-08 -3.2076282e-08 -3.2068233e-08) triclinic box = (-7.5939301 -7.5939301 -7.5939301) to (7.5939301 7.5939301 7.5939301) with tilt (-3.2076296e-08 -3.2076282e-08 -3.2076272e-08) 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) = 0.29971807 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030356278 estimated relative force accuracy = 9.141703e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.043162655 -8.0931032 15922.561 15922.561 15922.561 -0.010723246 -0.010723248 -0.010723249 -186.63139 15714.346 15714.346 15714.346 -0.010583021 -0.010583023 -0.010583024 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114764 ave 114764 max 114764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114764 Ave neighs/atom = 434.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5958333 -7.5939301 -7.5939301) to (7.5958333 7.5939301 7.5939301) with tilt (-3.2076296e-08 -3.2076282e-08 -3.2076272e-08) triclinic box = (-7.5958333 -7.5958333 -7.5939301) to (7.5958333 7.5958333 7.5939301) with tilt (-3.2076296e-08 -3.2076282e-08 -3.2076272e-08) triclinic box = (-7.5958333 -7.5958333 -7.5958333) to (7.5958333 7.5958333 7.5958333) with tilt (-3.2076296e-08 -3.2076282e-08 -3.2076272e-08) triclinic box = (-7.5958333 -7.5958333 -7.5958333) to (7.5958333 7.5958333 7.5958333) with tilt (-3.2084335e-08 -3.2076282e-08 -3.2076272e-08) triclinic box = (-7.5958333 -7.5958333 -7.5958333) to (7.5958333 7.5958333 7.5958333) with tilt (-3.2084335e-08 -3.2084321e-08 -3.2076272e-08) triclinic box = (-7.5958333 -7.5958333 -7.5958333) to (7.5958333 7.5958333 7.5958333) with tilt (-3.2084335e-08 -3.2084321e-08 -3.2084311e-08) 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) = 0.29970552 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030375929 estimated relative force accuracy = 9.1476209e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.038780516 -8.0931999 14881.875 14881.875 14881.875 -0.010193306 -0.010193309 -0.01019331 -186.63362 14687.269 14687.269 14687.269 -0.010060011 -0.010060013 -0.010060014 Loop time of 4.81e-07 on 1 procs for 0 steps with 264 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 | | 4.81e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114740 ave 114740 max 114740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114740 Ave neighs/atom = 434.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5977365 -7.5958333 -7.5958333) to (7.5977365 7.5958333 7.5958333) with tilt (-3.2084335e-08 -3.2084321e-08 -3.2084311e-08) triclinic box = (-7.5977365 -7.5977365 -7.5958333) to (7.5977365 7.5977365 7.5958333) with tilt (-3.2084335e-08 -3.2084321e-08 -3.2084311e-08) triclinic box = (-7.5977365 -7.5977365 -7.5977365) to (7.5977365 7.5977365 7.5977365) with tilt (-3.2084335e-08 -3.2084321e-08 -3.2084311e-08) triclinic box = (-7.5977365 -7.5977365 -7.5977365) to (7.5977365 7.5977365 7.5977365) with tilt (-3.2092375e-08 -3.2084321e-08 -3.2084311e-08) triclinic box = (-7.5977365 -7.5977365 -7.5977365) to (7.5977365 7.5977365 7.5977365) with tilt (-3.2092375e-08 -3.2092361e-08 -3.2084311e-08) triclinic box = (-7.5977365 -7.5977365 -7.5977365) to (7.5977365 7.5977365 7.5977365) with tilt (-3.2092375e-08 -3.2092361e-08 -3.209235e-08) 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) = 0.29969298 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030395593 estimated relative force accuracy = 9.1535427e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.034428094 -8.0932851 13846.175 13846.175 13846.175 -0.0090453612 -0.0090453638 -0.0090453647 -186.63559 13665.112 13665.112 13665.112 -0.0089270774 -0.00892708 -0.0089270809 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114644 ave 114644 max 114644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114644 Ave neighs/atom = 434.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.5996398 -7.5977365 -7.5977365) to (7.5996398 7.5977365 7.5977365) with tilt (-3.2092375e-08 -3.2092361e-08 -3.209235e-08) triclinic box = (-7.5996398 -7.5996398 -7.5977365) to (7.5996398 7.5996398 7.5977365) with tilt (-3.2092375e-08 -3.2092361e-08 -3.209235e-08) triclinic box = (-7.5996398 -7.5996398 -7.5996398) to (7.5996398 7.5996398 7.5996398) with tilt (-3.2092375e-08 -3.2092361e-08 -3.209235e-08) triclinic box = (-7.5996398 -7.5996398 -7.5996398) to (7.5996398 7.5996398 7.5996398) with tilt (-3.2100414e-08 -3.2092361e-08 -3.209235e-08) triclinic box = (-7.5996398 -7.5996398 -7.5996398) to (7.5996398 7.5996398 7.5996398) with tilt (-3.2100414e-08 -3.21004e-08 -3.209235e-08) triclinic box = (-7.5996398 -7.5996398 -7.5996398) to (7.5996398 7.5996398 7.5996398) with tilt (-3.2100414e-08 -3.21004e-08 -3.210039e-08) 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) = 0.29968044 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003041527 estimated relative force accuracy = 9.1594683e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.030102312 -8.0933648 12814.792 12814.792 12814.792 -0.0093413503 -0.0093413522 -0.0093413535 -186.63743 12647.217 12647.217 12647.217 -0.0092191959 -0.0092191979 -0.0092191991 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114548 ave 114548 max 114548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114548 Ave neighs/atom = 433.89394 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.601543 -7.5996398 -7.5996398) to (7.601543 7.5996398 7.5996398) with tilt (-3.2100414e-08 -3.21004e-08 -3.210039e-08) triclinic box = (-7.601543 -7.601543 -7.5996398) to (7.601543 7.601543 7.5996398) with tilt (-3.2100414e-08 -3.21004e-08 -3.210039e-08) triclinic box = (-7.601543 -7.601543 -7.601543) to (7.601543 7.601543 7.601543) with tilt (-3.2100414e-08 -3.21004e-08 -3.210039e-08) triclinic box = (-7.601543 -7.601543 -7.601543) to (7.601543 7.601543 7.601543) with tilt (-3.2108453e-08 -3.21004e-08 -3.210039e-08) triclinic box = (-7.601543 -7.601543 -7.601543) to (7.601543 7.601543 7.601543) with tilt (-3.2108453e-08 -3.2108439e-08 -3.210039e-08) triclinic box = (-7.601543 -7.601543 -7.601543) to (7.601543 7.601543 7.601543) with tilt (-3.2108453e-08 -3.2108439e-08 -3.2108429e-08) 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) = 0.2996679 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003043496 estimated relative force accuracy = 9.1653979e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.025806746 -8.0934403 11787.16 11787.16 11787.16 -0.010706801 -0.010706803 -0.010706804 -186.63917 11633.023 11633.023 11633.023 -0.010566791 -0.010566793 -0.010566794 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114500 ave 114500 max 114500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114500 Ave neighs/atom = 433.71212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6034463 -7.601543 -7.601543) to (7.6034463 7.601543 7.601543) with tilt (-3.2108453e-08 -3.2108439e-08 -3.2108429e-08) triclinic box = (-7.6034463 -7.6034463 -7.601543) to (7.6034463 7.6034463 7.601543) with tilt (-3.2108453e-08 -3.2108439e-08 -3.2108429e-08) triclinic box = (-7.6034463 -7.6034463 -7.6034463) to (7.6034463 7.6034463 7.6034463) with tilt (-3.2108453e-08 -3.2108439e-08 -3.2108429e-08) triclinic box = (-7.6034463 -7.6034463 -7.6034463) to (7.6034463 7.6034463 7.6034463) with tilt (-3.2116492e-08 -3.2108439e-08 -3.2108429e-08) triclinic box = (-7.6034463 -7.6034463 -7.6034463) to (7.6034463 7.6034463 7.6034463) with tilt (-3.2116492e-08 -3.2116478e-08 -3.2108429e-08) triclinic box = (-7.6034463 -7.6034463 -7.6034463) to (7.6034463 7.6034463 7.6034463) with tilt (-3.2116492e-08 -3.2116478e-08 -3.2116468e-08) 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) = 0.29965536 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030454663 estimated relative force accuracy = 9.1713313e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.021540063 -8.0935055 10764.202 10764.202 10764.202 -0.0094568078 -0.00945681 -0.0094568118 -186.64067 10623.442 10623.442 10623.442 -0.0093331437 -0.0093331459 -0.0093331476 Loop time of 5.01e-07 on 1 procs for 0 steps with 264 atoms 199.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.01e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114332 ave 114332 max 114332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114332 Ave neighs/atom = 433.07576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6053495 -7.6034463 -7.6034463) to (7.6053495 7.6034463 7.6034463) with tilt (-3.2116492e-08 -3.2116478e-08 -3.2116468e-08) triclinic box = (-7.6053495 -7.6053495 -7.6034463) to (7.6053495 7.6053495 7.6034463) with tilt (-3.2116492e-08 -3.2116478e-08 -3.2116468e-08) triclinic box = (-7.6053495 -7.6053495 -7.6053495) to (7.6053495 7.6053495 7.6053495) with tilt (-3.2116492e-08 -3.2116478e-08 -3.2116468e-08) triclinic box = (-7.6053495 -7.6053495 -7.6053495) to (7.6053495 7.6053495 7.6053495) with tilt (-3.2124531e-08 -3.2116478e-08 -3.2116468e-08) triclinic box = (-7.6053495 -7.6053495 -7.6053495) to (7.6053495 7.6053495 7.6053495) with tilt (-3.2124531e-08 -3.2124517e-08 -3.2116468e-08) triclinic box = (-7.6053495 -7.6053495 -7.6053495) to (7.6053495 7.6053495 7.6053495) with tilt (-3.2124531e-08 -3.2124517e-08 -3.2124507e-08) 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) = 0.29964282 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030474378 estimated relative force accuracy = 9.1772685e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.017302788 -8.0935693 9744.3761 9744.3761 9744.3761 -0.0095078218 -0.009507824 -0.0095078259 -186.64214 9616.9515 9616.9515 9616.9515 -0.0093834906 -0.0093834928 -0.0093834946 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114212 ave 114212 max 114212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114212 Ave neighs/atom = 432.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6072527 -7.6053495 -7.6053495) to (7.6072527 7.6053495 7.6053495) with tilt (-3.2124531e-08 -3.2124517e-08 -3.2124507e-08) triclinic box = (-7.6072527 -7.6072527 -7.6053495) to (7.6072527 7.6072527 7.6053495) with tilt (-3.2124531e-08 -3.2124517e-08 -3.2124507e-08) triclinic box = (-7.6072527 -7.6072527 -7.6072527) to (7.6072527 7.6072527 7.6072527) with tilt (-3.2124531e-08 -3.2124517e-08 -3.2124507e-08) triclinic box = (-7.6072527 -7.6072527 -7.6072527) to (7.6072527 7.6072527 7.6072527) with tilt (-3.2132571e-08 -3.2124517e-08 -3.2124507e-08) triclinic box = (-7.6072527 -7.6072527 -7.6072527) to (7.6072527 7.6072527 7.6072527) with tilt (-3.2132571e-08 -3.2132556e-08 -3.2124507e-08) triclinic box = (-7.6072527 -7.6072527 -7.6072527) to (7.6072527 7.6072527 7.6072527) with tilt (-3.2132571e-08 -3.2132556e-08 -3.2132546e-08) 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) = 0.29963029 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030494107 estimated relative force accuracy = 9.1832097e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.013093411 -8.0936278 8728.4754 8728.4754 8728.4754 -0.007387095 -0.0073870972 -0.0073870993 -186.64349 8614.3354 8614.3354 8614.3354 -0.0072904959 -0.0072904981 -0.0072905001 Loop time of 4.21e-07 on 1 procs for 0 steps with 264 atoms 475.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.21e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114188 ave 114188 max 114188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114188 Ave neighs/atom = 432.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.609156 -7.6072527 -7.6072527) to (7.609156 7.6072527 7.6072527) with tilt (-3.2132571e-08 -3.2132556e-08 -3.2132546e-08) triclinic box = (-7.609156 -7.609156 -7.6072527) to (7.609156 7.609156 7.6072527) with tilt (-3.2132571e-08 -3.2132556e-08 -3.2132546e-08) triclinic box = (-7.609156 -7.609156 -7.609156) to (7.609156 7.609156 7.609156) with tilt (-3.2132571e-08 -3.2132556e-08 -3.2132546e-08) triclinic box = (-7.609156 -7.609156 -7.609156) to (7.609156 7.609156 7.609156) with tilt (-3.214061e-08 -3.2132556e-08 -3.2132546e-08) triclinic box = (-7.609156 -7.609156 -7.609156) to (7.609156 7.609156 7.609156) with tilt (-3.214061e-08 -3.2140596e-08 -3.2132546e-08) triclinic box = (-7.609156 -7.609156 -7.609156) to (7.609156 7.609156 7.609156) with tilt (-3.214061e-08 -3.2140596e-08 -3.2140585e-08) 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) = 0.29961776 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030513848 estimated relative force accuracy = 9.1891547e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.0089136395 -8.0936778 7716.8078 7716.8078 7716.8078 -0.0094694196 -0.0094694219 -0.0094694247 -186.64464 7615.8971 7615.8971 7615.8971 -0.0093455905 -0.0093455928 -0.0093455955 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 114092 ave 114092 max 114092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114092 Ave neighs/atom = 432.16667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6110592 -7.609156 -7.609156) to (7.6110592 7.609156 7.609156) with tilt (-3.214061e-08 -3.2140596e-08 -3.2140585e-08) triclinic box = (-7.6110592 -7.6110592 -7.609156) to (7.6110592 7.6110592 7.609156) with tilt (-3.214061e-08 -3.2140596e-08 -3.2140585e-08) triclinic box = (-7.6110592 -7.6110592 -7.6110592) to (7.6110592 7.6110592 7.6110592) with tilt (-3.214061e-08 -3.2140596e-08 -3.2140585e-08) triclinic box = (-7.6110592 -7.6110592 -7.6110592) to (7.6110592 7.6110592 7.6110592) with tilt (-3.2148649e-08 -3.2140596e-08 -3.2140585e-08) triclinic box = (-7.6110592 -7.6110592 -7.6110592) to (7.6110592 7.6110592 7.6110592) with tilt (-3.2148649e-08 -3.2148635e-08 -3.2140585e-08) triclinic box = (-7.6110592 -7.6110592 -7.6110592) to (7.6110592 7.6110592 7.6110592) with tilt (-3.2148649e-08 -3.2148635e-08 -3.2148624e-08) 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) = 0.29960522 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030533602 estimated relative force accuracy = 9.1951036e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.004761182 -8.093723 6709.1531 6709.1531 6709.1531 -0.010716763 -0.010716765 -0.010716768 -186.64569 6621.4193 6621.4193 6621.4193 -0.010576622 -0.010576624 -0.010576628 Loop time of 4.6e-07 on 1 procs for 0 steps with 264 atoms 434.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.6e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113996 ave 113996 max 113996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113996 Ave neighs/atom = 431.80303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6129625 -7.6110592 -7.6110592) to (7.6129625 7.6110592 7.6110592) with tilt (-3.2148649e-08 -3.2148635e-08 -3.2148624e-08) triclinic box = (-7.6129625 -7.6129625 -7.6110592) to (7.6129625 7.6129625 7.6110592) with tilt (-3.2148649e-08 -3.2148635e-08 -3.2148624e-08) triclinic box = (-7.6129625 -7.6129625 -7.6129625) to (7.6129625 7.6129625 7.6129625) with tilt (-3.2148649e-08 -3.2148635e-08 -3.2148624e-08) triclinic box = (-7.6129625 -7.6129625 -7.6129625) to (7.6129625 7.6129625 7.6129625) with tilt (-3.2156688e-08 -3.2148635e-08 -3.2148624e-08) triclinic box = (-7.6129625 -7.6129625 -7.6129625) to (7.6129625 7.6129625 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2148624e-08) triclinic box = (-7.6129625 -7.6129625 -7.6129625) to (7.6129625 7.6129625 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) 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) = 0.2995927 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030553369 estimated relative force accuracy = 9.2010564e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.00091238674 -8.0937587 5706.3142 5706.3142 5706.3142 -0.011052399 -0.011052401 -0.011052405 -186.64651 5631.6942 5631.6942 5631.6942 -0.01090787 -0.010907872 -0.010907875 Loop time of 4.5e-07 on 1 procs for 0 steps with 264 atoms 222.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.5e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113924 ave 113924 max 113924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113924 Ave neighs/atom = 431.5303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6148657 -7.6129625 -7.6129625) to (7.6148657 7.6129625 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.6148657 -7.6148657 -7.6129625) to (7.6148657 7.6148657 7.6129625) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.6148657 -7.6148657 -7.6148657) to (7.6148657 7.6148657 7.6148657) with tilt (-3.2156688e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.6148657 -7.6148657 -7.6148657) to (7.6148657 7.6148657 7.6148657) with tilt (-3.2164727e-08 -3.2156674e-08 -3.2156664e-08) triclinic box = (-7.6148657 -7.6148657 -7.6148657) to (7.6148657 7.6148657 7.6148657) with tilt (-3.2164727e-08 -3.2164713e-08 -3.2156664e-08) triclinic box = (-7.6148657 -7.6148657 -7.6148657) to (7.6148657 7.6148657 7.6148657) with tilt (-3.2164727e-08 -3.2164713e-08 -3.2164703e-08) 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) = 0.29958017 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030573149 estimated relative force accuracy = 9.207013e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.0035750251 -8.0937904 4706.6446 4706.6446 4706.6446 -0.011159414 -0.011159417 -0.01115942 -186.64724 4645.097 4645.097 4645.097 -0.011013486 -0.011013488 -0.011013491 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113852 ave 113852 max 113852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113852 Ave neighs/atom = 431.25758 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6167689 -7.6148657 -7.6148657) to (7.6167689 7.6148657 7.6148657) with tilt (-3.2164727e-08 -3.2164713e-08 -3.2164703e-08) triclinic box = (-7.6167689 -7.6167689 -7.6148657) to (7.6167689 7.6167689 7.6148657) with tilt (-3.2164727e-08 -3.2164713e-08 -3.2164703e-08) triclinic box = (-7.6167689 -7.6167689 -7.6167689) to (7.6167689 7.6167689 7.6167689) with tilt (-3.2164727e-08 -3.2164713e-08 -3.2164703e-08) triclinic box = (-7.6167689 -7.6167689 -7.6167689) to (7.6167689 7.6167689 7.6167689) with tilt (-3.2172766e-08 -3.2164713e-08 -3.2164703e-08) triclinic box = (-7.6167689 -7.6167689 -7.6167689) to (7.6167689 7.6167689 7.6167689) with tilt (-3.2172766e-08 -3.2172752e-08 -3.2164703e-08) triclinic box = (-7.6167689 -7.6167689 -7.6167689) to (7.6167689 7.6167689 7.6167689) with tilt (-3.2172766e-08 -3.2172752e-08 -3.2172742e-08) 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) = 0.29956764 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030592942 estimated relative force accuracy = 9.2129736e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.007522892 -8.0938113 3712.3776 3712.3776 3712.3776 -0.0083738607 -0.0083738628 -0.0083738663 -186.64773 3663.8318 3663.8318 3663.8318 -0.0082643579 -0.0082643601 -0.0082643635 Loop time of 4.91e-07 on 1 procs for 0 steps with 264 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113780 ave 113780 max 113780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113780 Ave neighs/atom = 430.98485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6186722 -7.6167689 -7.6167689) to (7.6186722 7.6167689 7.6167689) with tilt (-3.2172766e-08 -3.2172752e-08 -3.2172742e-08) triclinic box = (-7.6186722 -7.6186722 -7.6167689) to (7.6186722 7.6186722 7.6167689) with tilt (-3.2172766e-08 -3.2172752e-08 -3.2172742e-08) triclinic box = (-7.6186722 -7.6186722 -7.6186722) to (7.6186722 7.6186722 7.6186722) with tilt (-3.2172766e-08 -3.2172752e-08 -3.2172742e-08) triclinic box = (-7.6186722 -7.6186722 -7.6186722) to (7.6186722 7.6186722 7.6186722) with tilt (-3.2180806e-08 -3.2172752e-08 -3.2172742e-08) triclinic box = (-7.6186722 -7.6186722 -7.6186722) to (7.6186722 7.6186722 7.6186722) with tilt (-3.2180806e-08 -3.2180791e-08 -3.2172742e-08) triclinic box = (-7.6186722 -7.6186722 -7.6186722) to (7.6186722 7.6186722 7.6186722) with tilt (-3.2180806e-08 -3.2180791e-08 -3.2180781e-08) 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) = 0.29955512 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030612747 estimated relative force accuracy = 9.2189379e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.011564484 -8.0938308 2720.8313 2720.8313 2720.8313 -0.010316443 -0.010316445 -0.010316449 -186.64817 2685.2517 2685.2517 2685.2517 -0.010181538 -0.01018154 -0.010181543 Loop time of 4.4e-07 on 1 procs for 0 steps with 264 atoms 227.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.4e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113684 ave 113684 max 113684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113684 Ave neighs/atom = 430.62121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6205754 -7.6186722 -7.6186722) to (7.6205754 7.6186722 7.6186722) with tilt (-3.2180806e-08 -3.2180791e-08 -3.2180781e-08) triclinic box = (-7.6205754 -7.6205754 -7.6186722) to (7.6205754 7.6205754 7.6186722) with tilt (-3.2180806e-08 -3.2180791e-08 -3.2180781e-08) triclinic box = (-7.6205754 -7.6205754 -7.6205754) to (7.6205754 7.6205754 7.6205754) with tilt (-3.2180806e-08 -3.2180791e-08 -3.2180781e-08) triclinic box = (-7.6205754 -7.6205754 -7.6205754) to (7.6205754 7.6205754 7.6205754) with tilt (-3.2188845e-08 -3.2180791e-08 -3.2180781e-08) triclinic box = (-7.6205754 -7.6205754 -7.6205754) to (7.6205754 7.6205754 7.6205754) with tilt (-3.2188845e-08 -3.2188831e-08 -3.2180781e-08) triclinic box = (-7.6205754 -7.6205754 -7.6205754) to (7.6205754 7.6205754 7.6205754) with tilt (-3.2188845e-08 -3.2188831e-08 -3.218882e-08) 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) = 0.2995426 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030632566 estimated relative force accuracy = 9.2249062e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.015576662 -8.0938422 1733.6641 1733.6641 1733.6641 -0.010962952 -0.010962954 -0.010962958 -186.64844 1710.9934 1710.9934 1710.9934 -0.010819592 -0.010819594 -0.010819598 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113612 ave 113612 max 113612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113612 Ave neighs/atom = 430.34848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6224787 -7.6205754 -7.6205754) to (7.6224787 7.6205754 7.6205754) with tilt (-3.2188845e-08 -3.2188831e-08 -3.218882e-08) triclinic box = (-7.6224787 -7.6224787 -7.6205754) to (7.6224787 7.6224787 7.6205754) with tilt (-3.2188845e-08 -3.2188831e-08 -3.218882e-08) triclinic box = (-7.6224787 -7.6224787 -7.6224787) to (7.6224787 7.6224787 7.6224787) with tilt (-3.2188845e-08 -3.2188831e-08 -3.218882e-08) triclinic box = (-7.6224787 -7.6224787 -7.6224787) to (7.6224787 7.6224787 7.6224787) with tilt (-3.2196884e-08 -3.2188831e-08 -3.218882e-08) triclinic box = (-7.6224787 -7.6224787 -7.6224787) to (7.6224787 7.6224787 7.6224787) with tilt (-3.2196884e-08 -3.219687e-08 -3.218882e-08) triclinic box = (-7.6224787 -7.6224787 -7.6224787) to (7.6224787 7.6224787 7.6224787) with tilt (-3.2196884e-08 -3.219687e-08 -3.2196859e-08) 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) = 0.29953008 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030652397 estimated relative force accuracy = 9.2308783e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.019560471 -8.0938494 750.03273 750.03273 750.03273 -0.010787298 -0.0107873 -0.010787304 -186.6486 740.22475 740.22475 740.22475 -0.010646235 -0.010646238 -0.010646241 Loop time of 4.91e-07 on 1 procs for 0 steps with 264 atoms 203.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.91e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113552 ave 113552 max 113552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113552 Ave neighs/atom = 430.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6243819 -7.6224787 -7.6224787) to (7.6243819 7.6224787 7.6224787) with tilt (-3.2196884e-08 -3.219687e-08 -3.2196859e-08) triclinic box = (-7.6243819 -7.6243819 -7.6224787) to (7.6243819 7.6243819 7.6224787) with tilt (-3.2196884e-08 -3.219687e-08 -3.2196859e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2196884e-08 -3.219687e-08 -3.2196859e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.219687e-08 -3.2196859e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2196859e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2204899e-08) 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) = 0.29951756 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030672241 estimated relative force accuracy = 9.2368543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.023519536 -8.093848 -229.00289 -229.00289 -229.00289 -0.011359053 -0.011359055 -0.011359059 -186.64857 -226.00828 -226.00828 -226.00828 -0.011210514 -0.011210516 -0.01121052 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113480 ave 113480 max 113480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113480 Ave neighs/atom = 429.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6262851 -7.6243819 -7.6243819) to (7.6262851 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2204899e-08) triclinic box = (-7.6262851 -7.6262851 -7.6243819) to (7.6262851 7.6262851 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2204899e-08) triclinic box = (-7.6262851 -7.6262851 -7.6262851) to (7.6262851 7.6262851 7.6262851) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2204899e-08) triclinic box = (-7.6262851 -7.6262851 -7.6262851) to (7.6262851 7.6262851 7.6262851) with tilt (-3.2212962e-08 -3.2204909e-08 -3.2204899e-08) triclinic box = (-7.6262851 -7.6262851 -7.6262851) to (7.6262851 7.6262851 7.6262851) with tilt (-3.2212962e-08 -3.2212948e-08 -3.2204899e-08) triclinic box = (-7.6262851 -7.6262851 -7.6262851) to (7.6262851 7.6262851 7.6262851) with tilt (-3.2212962e-08 -3.2212948e-08 -3.2212938e-08) 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) = 0.29950504 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030692098 estimated relative force accuracy = 9.2428342e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.027449266 -8.093842 -1204.8379 -1204.8379 -1204.8379 -0.0074637793 -0.0074637817 -0.0074637858 -186.64843 -1189.0825 -1189.0825 -1189.0825 -0.0073661775 -0.0073661798 -0.0073661839 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113480 ave 113480 max 113480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113480 Ave neighs/atom = 429.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6281884 -7.6262851 -7.6262851) to (7.6281884 7.6262851 7.6262851) with tilt (-3.2212962e-08 -3.2212948e-08 -3.2212938e-08) triclinic box = (-7.6281884 -7.6281884 -7.6262851) to (7.6281884 7.6281884 7.6262851) with tilt (-3.2212962e-08 -3.2212948e-08 -3.2212938e-08) triclinic box = (-7.6281884 -7.6281884 -7.6281884) to (7.6281884 7.6281884 7.6281884) with tilt (-3.2212962e-08 -3.2212948e-08 -3.2212938e-08) triclinic box = (-7.6281884 -7.6281884 -7.6281884) to (7.6281884 7.6281884 7.6281884) with tilt (-3.2221001e-08 -3.2212948e-08 -3.2212938e-08) triclinic box = (-7.6281884 -7.6281884 -7.6281884) to (7.6281884 7.6281884 7.6281884) with tilt (-3.2221001e-08 -3.2220987e-08 -3.2212938e-08) triclinic box = (-7.6281884 -7.6281884 -7.6281884) to (7.6281884 7.6281884 7.6281884) with tilt (-3.2221001e-08 -3.2220987e-08 -3.2220977e-08) 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) = 0.29949253 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030711968 estimated relative force accuracy = 9.2488179e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.031351865 -8.0938278 -2175.744 -2175.744 -2175.744 -0.0088596346 -0.0088596369 -0.0088596416 -186.6481 -2147.2924 -2147.2924 -2147.2924 -0.0087437795 -0.0087437818 -0.0087437864 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113336 ave 113336 max 113336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113336 Ave neighs/atom = 429.30303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6300916 -7.6281884 -7.6281884) to (7.6300916 7.6281884 7.6281884) with tilt (-3.2221001e-08 -3.2220987e-08 -3.2220977e-08) triclinic box = (-7.6300916 -7.6300916 -7.6281884) to (7.6300916 7.6300916 7.6281884) with tilt (-3.2221001e-08 -3.2220987e-08 -3.2220977e-08) triclinic box = (-7.6300916 -7.6300916 -7.6300916) to (7.6300916 7.6300916 7.6300916) with tilt (-3.2221001e-08 -3.2220987e-08 -3.2220977e-08) triclinic box = (-7.6300916 -7.6300916 -7.6300916) to (7.6300916 7.6300916 7.6300916) with tilt (-3.2229041e-08 -3.2220987e-08 -3.2220977e-08) triclinic box = (-7.6300916 -7.6300916 -7.6300916) to (7.6300916 7.6300916 7.6300916) with tilt (-3.2229041e-08 -3.2229026e-08 -3.2220977e-08) triclinic box = (-7.6300916 -7.6300916 -7.6300916) to (7.6300916 7.6300916 7.6300916) with tilt (-3.2229041e-08 -3.2229026e-08 -3.2229016e-08) 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) = 0.29948002 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.0003073185 estimated relative force accuracy = 9.2548055e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.035228031 -8.0938037 -3142.113 -3142.113 -3142.113 -0.0095222592 -0.0095222621 -0.0095222664 -186.64755 -3101.0245 -3101.0245 -3101.0245 -0.0093977391 -0.009397742 -0.0093977463 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113216 ave 113216 max 113216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113216 Ave neighs/atom = 428.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6319949 -7.6300916 -7.6300916) to (7.6319949 7.6300916 7.6300916) with tilt (-3.2229041e-08 -3.2229026e-08 -3.2229016e-08) triclinic box = (-7.6319949 -7.6319949 -7.6300916) to (7.6319949 7.6319949 7.6300916) with tilt (-3.2229041e-08 -3.2229026e-08 -3.2229016e-08) triclinic box = (-7.6319949 -7.6319949 -7.6319949) to (7.6319949 7.6319949 7.6319949) with tilt (-3.2229041e-08 -3.2229026e-08 -3.2229016e-08) triclinic box = (-7.6319949 -7.6319949 -7.6319949) to (7.6319949 7.6319949 7.6319949) with tilt (-3.223708e-08 -3.2229026e-08 -3.2229016e-08) triclinic box = (-7.6319949 -7.6319949 -7.6319949) to (7.6319949 7.6319949 7.6319949) with tilt (-3.223708e-08 -3.2237066e-08 -3.2229016e-08) triclinic box = (-7.6319949 -7.6319949 -7.6319949) to (7.6319949 7.6319949 7.6319949) with tilt (-3.223708e-08 -3.2237066e-08 -3.2237055e-08) 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) = 0.29946751 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030751746 estimated relative force accuracy = 9.260797e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.039078111 -8.0937793 -4106.2362 -4106.2362 -4106.2362 -0.0090930082 -0.0090930115 -0.0090930153 -186.64699 -4052.54 -4052.54 -4052.54 -0.0089741013 -0.0089741046 -0.0089741084 Loop time of 4.7e-07 on 1 procs for 0 steps with 264 atoms 212.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.7e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113048 ave 113048 max 113048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113048 Ave neighs/atom = 428.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6338981 -7.6319949 -7.6319949) to (7.6338981 7.6319949 7.6319949) with tilt (-3.223708e-08 -3.2237066e-08 -3.2237055e-08) triclinic box = (-7.6338981 -7.6338981 -7.6319949) to (7.6338981 7.6338981 7.6319949) with tilt (-3.223708e-08 -3.2237066e-08 -3.2237055e-08) triclinic box = (-7.6338981 -7.6338981 -7.6338981) to (7.6338981 7.6338981 7.6338981) with tilt (-3.223708e-08 -3.2237066e-08 -3.2237055e-08) triclinic box = (-7.6338981 -7.6338981 -7.6338981) to (7.6338981 7.6338981 7.6338981) with tilt (-3.2245119e-08 -3.2237066e-08 -3.2237055e-08) triclinic box = (-7.6338981 -7.6338981 -7.6338981) to (7.6338981 7.6338981 7.6338981) with tilt (-3.2245119e-08 -3.2245105e-08 -3.2237055e-08) triclinic box = (-7.6338981 -7.6338981 -7.6338981) to (7.6338981 7.6338981 7.6338981) with tilt (-3.2245119e-08 -3.2245105e-08 -3.2245094e-08) 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) = 0.299455 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030771654 estimated relative force accuracy = 9.2667923e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.042897782 -8.0937494 -5066.1358 -5066.1358 -5066.1358 -0.0083136985 -0.0083137021 -0.0083137055 -186.6463 -4999.8873 -4999.8873 -4999.8873 -0.0082049824 -0.008204986 -0.0082049894 Loop time of 4.3e-07 on 1 procs for 0 steps with 264 atoms 232.6% 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 | | 4.3e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112880 ave 112880 max 112880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112880 Ave neighs/atom = 427.57576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6358014 -7.6338981 -7.6338981) to (7.6358014 7.6338981 7.6338981) with tilt (-3.2245119e-08 -3.2245105e-08 -3.2245094e-08) triclinic box = (-7.6358014 -7.6358014 -7.6338981) to (7.6358014 7.6358014 7.6338981) with tilt (-3.2245119e-08 -3.2245105e-08 -3.2245094e-08) triclinic box = (-7.6358014 -7.6358014 -7.6358014) to (7.6358014 7.6358014 7.6358014) with tilt (-3.2245119e-08 -3.2245105e-08 -3.2245094e-08) triclinic box = (-7.6358014 -7.6358014 -7.6358014) to (7.6358014 7.6358014 7.6358014) with tilt (-3.2253158e-08 -3.2245105e-08 -3.2245094e-08) triclinic box = (-7.6358014 -7.6358014 -7.6358014) to (7.6358014 7.6358014 7.6358014) with tilt (-3.2253158e-08 -3.2253144e-08 -3.2245094e-08) triclinic box = (-7.6358014 -7.6358014 -7.6358014) to (7.6358014 7.6358014 7.6358014) with tilt (-3.2253158e-08 -3.2253144e-08 -3.2253134e-08) 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) = 0.29944249 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030791575 estimated relative force accuracy = 9.2727915e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.046693675 -8.0937125 -6022.2719 -6022.2719 -6022.2719 -0.0082910465 -0.0082910501 -0.0082910534 -186.64544 -5943.5202 -5943.5202 -5943.5202 -0.0081826267 -0.0081826303 -0.0081826335 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112736 ave 112736 max 112736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112736 Ave neighs/atom = 427.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6377046 -7.6358014 -7.6358014) to (7.6377046 7.6358014 7.6358014) with tilt (-3.2253158e-08 -3.2253144e-08 -3.2253134e-08) triclinic box = (-7.6377046 -7.6377046 -7.6358014) to (7.6377046 7.6377046 7.6358014) with tilt (-3.2253158e-08 -3.2253144e-08 -3.2253134e-08) triclinic box = (-7.6377046 -7.6377046 -7.6377046) to (7.6377046 7.6377046 7.6377046) with tilt (-3.2253158e-08 -3.2253144e-08 -3.2253134e-08) triclinic box = (-7.6377046 -7.6377046 -7.6377046) to (7.6377046 7.6377046 7.6377046) with tilt (-3.2261197e-08 -3.2253144e-08 -3.2253134e-08) triclinic box = (-7.6377046 -7.6377046 -7.6377046) to (7.6377046 7.6377046 7.6377046) with tilt (-3.2261197e-08 -3.2261183e-08 -3.2253134e-08) triclinic box = (-7.6377046 -7.6377046 -7.6377046) to (7.6377046 7.6377046 7.6377046) with tilt (-3.2261197e-08 -3.2261183e-08 -3.2261173e-08) 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) = 0.29942999 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030811509 estimated relative force accuracy = 9.2787945e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.050460807 -8.0936669 -6974.4304 -6974.4304 -6974.4304 -0.0082665241 -0.0082665282 -0.0082665312 -186.64439 -6883.2276 -6883.2276 -6883.2276 -0.008158425 -0.008158429 -0.008158432 Loop time of 4.71e-07 on 1 procs for 0 steps with 264 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 | | 4.71e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112616 ave 112616 max 112616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112616 Ave neighs/atom = 426.57576 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6396078 -7.6377046 -7.6377046) to (7.6396078 7.6377046 7.6377046) with tilt (-3.2261197e-08 -3.2261183e-08 -3.2261173e-08) triclinic box = (-7.6396078 -7.6396078 -7.6377046) to (7.6396078 7.6396078 7.6377046) with tilt (-3.2261197e-08 -3.2261183e-08 -3.2261173e-08) triclinic box = (-7.6396078 -7.6396078 -7.6396078) to (7.6396078 7.6396078 7.6396078) with tilt (-3.2261197e-08 -3.2261183e-08 -3.2261173e-08) triclinic box = (-7.6396078 -7.6396078 -7.6396078) to (7.6396078 7.6396078 7.6396078) with tilt (-3.2269236e-08 -3.2261183e-08 -3.2261173e-08) triclinic box = (-7.6396078 -7.6396078 -7.6396078) to (7.6396078 7.6396078 7.6396078) with tilt (-3.2269236e-08 -3.2269222e-08 -3.2261173e-08) triclinic box = (-7.6396078 -7.6396078 -7.6396078) to (7.6396078 7.6396078 7.6396078) with tilt (-3.2269236e-08 -3.2269222e-08 -3.2269212e-08) 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) = 0.29941749 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030831456 estimated relative force accuracy = 9.2848014e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.054201981 -8.093619 -7922.9451 -7922.9451 -7922.9451 -0.0094310067 -0.0094310109 -0.0094310137 -186.64329 -7819.3388 -7819.3388 -7819.3388 -0.0093076799 -0.0093076841 -0.0093076869 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 atoms 453.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112520 ave 112520 max 112520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112520 Ave neighs/atom = 426.21212 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6415111 -7.6396078 -7.6396078) to (7.6415111 7.6396078 7.6396078) with tilt (-3.2269236e-08 -3.2269222e-08 -3.2269212e-08) triclinic box = (-7.6415111 -7.6415111 -7.6396078) to (7.6415111 7.6415111 7.6396078) with tilt (-3.2269236e-08 -3.2269222e-08 -3.2269212e-08) triclinic box = (-7.6415111 -7.6415111 -7.6415111) to (7.6415111 7.6415111 7.6415111) with tilt (-3.2269236e-08 -3.2269222e-08 -3.2269212e-08) triclinic box = (-7.6415111 -7.6415111 -7.6415111) to (7.6415111 7.6415111 7.6415111) with tilt (-3.2277276e-08 -3.2269222e-08 -3.2269212e-08) triclinic box = (-7.6415111 -7.6415111 -7.6415111) to (7.6415111 7.6415111 7.6415111) with tilt (-3.2277276e-08 -3.2277261e-08 -3.2269212e-08) triclinic box = (-7.6415111 -7.6415111 -7.6415111) to (7.6415111 7.6415111 7.6415111) with tilt (-3.2277276e-08 -3.2277261e-08 -3.2277251e-08) 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) = 0.29940498 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030851416 estimated relative force accuracy = 9.2908122e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.057916587 -8.0935659 -8868.2223 -8868.2223 -8868.2223 -0.0097037021 -0.0097037061 -0.0097037088 -186.64206 -8752.2549 -8752.2549 -8752.2549 -0.0095768094 -0.0095768134 -0.009576816 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112472 ave 112472 max 112472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112472 Ave neighs/atom = 426.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6434143 -7.6415111 -7.6415111) to (7.6434143 7.6415111 7.6415111) with tilt (-3.2277276e-08 -3.2277261e-08 -3.2277251e-08) triclinic box = (-7.6434143 -7.6434143 -7.6415111) to (7.6434143 7.6434143 7.6415111) with tilt (-3.2277276e-08 -3.2277261e-08 -3.2277251e-08) triclinic box = (-7.6434143 -7.6434143 -7.6434143) to (7.6434143 7.6434143 7.6434143) with tilt (-3.2277276e-08 -3.2277261e-08 -3.2277251e-08) triclinic box = (-7.6434143 -7.6434143 -7.6434143) to (7.6434143 7.6434143 7.6434143) with tilt (-3.2285315e-08 -3.2277261e-08 -3.2277251e-08) triclinic box = (-7.6434143 -7.6434143 -7.6434143) to (7.6434143 7.6434143 7.6434143) with tilt (-3.2285315e-08 -3.2285301e-08 -3.2277251e-08) triclinic box = (-7.6434143 -7.6434143 -7.6434143) to (7.6434143 7.6434143 7.6434143) with tilt (-3.2285315e-08 -3.2285301e-08 -3.228529e-08) 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) = 0.29939249 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030871388 estimated relative force accuracy = 9.2968269e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.061603013 -8.0935036 -9808.9693 -9808.9693 -9808.9693 -0.0080068238 -0.0080068274 -0.00800683 -186.64063 -9680.7 -9680.7 -9680.7 -0.0079021207 -0.0079021242 -0.0079021268 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112376 ave 112376 max 112376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112376 Ave neighs/atom = 425.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6453176 -7.6434143 -7.6434143) to (7.6453176 7.6434143 7.6434143) with tilt (-3.2285315e-08 -3.2285301e-08 -3.228529e-08) triclinic box = (-7.6453176 -7.6453176 -7.6434143) to (7.6453176 7.6453176 7.6434143) with tilt (-3.2285315e-08 -3.2285301e-08 -3.228529e-08) triclinic box = (-7.6453176 -7.6453176 -7.6453176) to (7.6453176 7.6453176 7.6453176) with tilt (-3.2285315e-08 -3.2285301e-08 -3.228529e-08) triclinic box = (-7.6453176 -7.6453176 -7.6453176) to (7.6453176 7.6453176 7.6453176) with tilt (-3.2293354e-08 -3.2285301e-08 -3.228529e-08) triclinic box = (-7.6453176 -7.6453176 -7.6453176) to (7.6453176 7.6453176 7.6453176) with tilt (-3.2293354e-08 -3.229334e-08 -3.228529e-08) triclinic box = (-7.6453176 -7.6453176 -7.6453176) to (7.6453176 7.6453176 7.6453176) with tilt (-3.2293354e-08 -3.229334e-08 -3.2293329e-08) 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) = 0.29937999 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030891373 estimated relative force accuracy = 9.3028454e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.065266081 -8.0934385 -10746.738 -10746.738 -10746.738 -0.0071085273 -0.007108531 -0.0071085334 -186.63913 -10606.206 -10606.206 -10606.206 -0.007015571 -0.0070155746 -0.007015577 Loop time of 4.41e-07 on 1 procs for 0 steps with 264 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 | | 4.41e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112232 ave 112232 max 112232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112232 Ave neighs/atom = 425.12121 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6472208 -7.6453176 -7.6453176) to (7.6472208 7.6453176 7.6453176) with tilt (-3.2293354e-08 -3.229334e-08 -3.2293329e-08) triclinic box = (-7.6472208 -7.6472208 -7.6453176) to (7.6472208 7.6472208 7.6453176) with tilt (-3.2293354e-08 -3.229334e-08 -3.2293329e-08) triclinic box = (-7.6472208 -7.6472208 -7.6472208) to (7.6472208 7.6472208 7.6472208) with tilt (-3.2293354e-08 -3.229334e-08 -3.2293329e-08) triclinic box = (-7.6472208 -7.6472208 -7.6472208) to (7.6472208 7.6472208 7.6472208) with tilt (-3.2301393e-08 -3.229334e-08 -3.2293329e-08) triclinic box = (-7.6472208 -7.6472208 -7.6472208) to (7.6472208 7.6472208 7.6472208) with tilt (-3.2301393e-08 -3.2301379e-08 -3.2293329e-08) triclinic box = (-7.6472208 -7.6472208 -7.6472208) to (7.6472208 7.6472208 7.6472208) with tilt (-3.2301393e-08 -3.2301379e-08 -3.2301369e-08) 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) = 0.29936749 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030911371 estimated relative force accuracy = 9.3088677e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.068901097 -8.0933523 -11677.238 -11677.238 -11677.238 -0.0074746678 -0.0074746713 -0.0074746736 -186.63714 -11524.538 -11524.538 -11524.538 -0.0073769235 -0.007376927 -0.0073769293 Loop time of 4.61e-07 on 1 procs for 0 steps with 264 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 | | 4.61e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112160 ave 112160 max 112160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112160 Ave neighs/atom = 424.84848 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.649124 -7.6472208 -7.6472208) to (7.649124 7.6472208 7.6472208) with tilt (-3.2301393e-08 -3.2301379e-08 -3.2301369e-08) triclinic box = (-7.649124 -7.649124 -7.6472208) to (7.649124 7.649124 7.6472208) with tilt (-3.2301393e-08 -3.2301379e-08 -3.2301369e-08) triclinic box = (-7.649124 -7.649124 -7.649124) to (7.649124 7.649124 7.649124) with tilt (-3.2301393e-08 -3.2301379e-08 -3.2301369e-08) triclinic box = (-7.649124 -7.649124 -7.649124) to (7.649124 7.649124 7.649124) with tilt (-3.2309432e-08 -3.2301379e-08 -3.2301369e-08) triclinic box = (-7.649124 -7.649124 -7.649124) to (7.649124 7.649124 7.649124) with tilt (-3.2309432e-08 -3.2309418e-08 -3.2301369e-08) triclinic box = (-7.649124 -7.649124 -7.649124) to (7.649124 7.649124 7.649124) with tilt (-3.2309432e-08 -3.2309418e-08 -3.2309408e-08) 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) = 0.299355 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030931382 estimated relative force accuracy = 9.3148939e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.072510264 -8.0932716 -12606.789 -12606.789 -12606.789 -0.0088194958 -0.0088194987 -0.0088195014 -186.63528 -12441.933 -12441.933 -12441.933 -0.0087041656 -0.0087041685 -0.0087041712 Loop time of 4.51e-07 on 1 procs for 0 steps with 264 atoms 221.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.51e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112112 ave 112112 max 112112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112112 Ave neighs/atom = 424.66667 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 Changing box ... triclinic box = (-7.6510273 -7.649124 -7.649124) to (7.6510273 7.649124 7.649124) with tilt (-3.2309432e-08 -3.2309418e-08 -3.2309408e-08) triclinic box = (-7.6510273 -7.6510273 -7.649124) to (7.6510273 7.6510273 7.649124) with tilt (-3.2309432e-08 -3.2309418e-08 -3.2309408e-08) triclinic box = (-7.6510273 -7.6510273 -7.6510273) to (7.6510273 7.6510273 7.6510273) with tilt (-3.2309432e-08 -3.2309418e-08 -3.2309408e-08) triclinic box = (-7.6510273 -7.6510273 -7.6510273) to (7.6510273 7.6510273 7.6510273) with tilt (-3.2317471e-08 -3.2309418e-08 -3.2309408e-08) triclinic box = (-7.6510273 -7.6510273 -7.6510273) to (7.6510273 7.6510273 7.6510273) with tilt (-3.2317471e-08 -3.2317457e-08 -3.2309408e-08) triclinic box = (-7.6510273 -7.6510273 -7.6510273) to (7.6510273 7.6510273 7.6510273) with tilt (-3.2317471e-08 -3.2317457e-08 -3.2317447e-08) 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) = 0.29934251 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030951406 estimated relative force accuracy = 9.320924e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up Verlet run ... Unit style : real Current step : 241 Time step : 0.24999999999999997 Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0.076093306 -8.0931854 -13532.418 -13532.418 -13532.418 -0.010325034 -0.010325037 -0.01032504 -186.63329 -13355.458 -13355.458 -13355.458 -0.010190017 -0.010190019 -0.010190022 Loop time of 4.31e-07 on 1 procs for 0 steps with 264 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 | | 4.31e-07 | | |100.00 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112064 ave 112064 max 112064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 112064 Ave neighs/atom = 424.48485 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 =============== Isotropic scan result ========================= Minumum pressure 226.00827923867993263 found at scale 1.0015000000000000568 at step number 6 Changing box ... triclinic box = (-7.6243819 -7.6510273 -7.6510273) to (7.6243819 7.6510273 7.6510273) with tilt (-3.2317471e-08 -3.2317457e-08 -3.2317447e-08) triclinic box = (-7.6243819 -7.6243819 -7.6510273) to (7.6243819 7.6243819 7.6510273) with tilt (-3.2317471e-08 -3.2317457e-08 -3.2317447e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2317471e-08 -3.2317457e-08 -3.2317447e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2317457e-08 -3.2317447e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2317447e-08) triclinic box = (-7.6243819 -7.6243819 -7.6243819) to (7.6243819 7.6243819 7.6243819) with tilt (-3.2204923e-08 -3.2204909e-08 -3.2204899e-08) PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29951756 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030672241 estimated relative force accuracy = 9.2368543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up cg style minimization ... Unit style : real Current step : 241 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) = 16.14 | 16.14 | 16.14 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 241 0 -8.093848 -229.00289 -229.00289 -229.00289 -0.011359053 -0.011359055 -0.011359059 -186.64857 -226.00828 -226.00828 -226.00828 -0.011210513 -0.011210516 -0.011210519 243 0 -8.0938486 0.066076664 0.066076661 0.066076663 -0.0046680028 -0.0046680044 -0.0046680073 -186.64858 0.065212597 0.065212594 0.065212596 -0.0046069606 -0.0046069621 -0.004606965 Loop time of 0.0475779 on 1 procs for 2 steps with 264 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -186.64856999481 -186.64858329145 -186.64858329145 Force two-norm initial, final = 20.24502 0.0033749592 Force max component initial, final = 11.688468 0.0019339168 Final line search alpha, max atom move = 0.20980433 0.00040574411 Iterations, force evaluations = 2 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.019543 | 0.019543 | 0.019543 | 0.0 | 41.07 Bond | 0.00024811 | 0.00024811 | 0.00024811 | 0.0 | 0.52 Kspace | 0.011276 | 0.011276 | 0.011276 | 0.0 | 23.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012316 | 0.00012316 | 0.00012316 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 6.733e-06 | 6.733e-06 | 6.733e-06 | 0.0 | 0.01 Other | | 0.01638 | | | 34.43 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113480 ave 113480 max 113480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113480 Ave neighs/atom = 429.84848 Ave special neighs/atom = 4 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) = 0.29952049 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030667592 estimated relative force accuracy = 9.2354543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Setting up fire style minimization ... Unit style : real Current step : 243 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) = 15.01 | 15.01 | 15.01 Mbytes Step v_fmax_eVperA v_E_eV v_pxx_bar v_pyy_bar v_pzz_bar v_pxy_bar v_pxz_bar v_pyz_bar PotEng Pxx Pyy Pzz Pxy Pxz Pyz 243 0.022595109 -8.0938486 0.037436891 0.037436887 0.03743689 -0.0046692619 -0.0046692633 -0.0046692662 -186.64858 0.036947338 0.036947335 0.036947338 -0.0046082032 -0.0046082046 -0.0046082075 344 0.00097469405 -8.0938592 635.61897 635.61897 635.61897 -0.0049353708 -0.004935371 -0.0049353708 -186.64883 627.30715 627.30715 627.30715 -0.0048708323 -0.0048708324 -0.0048708322 Loop time of 0.532053 on 1 procs for 101 steps with 264 atoms 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = force tolerance Energy initial, next-to-last, final = -186.64858330122 -186.648826559972 -186.648829557733 Force two-norm initial, final = 6.234768 0.22823293 Force max component initial, final = 0.52105559 0.022476979 Final line search alpha, max atom move = 0 0 Iterations, force evaluations = 101 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33937 | 0.33937 | 0.33937 | 0.0 | 63.78 Bond | 0.0039402 | 0.0039402 | 0.0039402 | 0.0 | 0.74 Kspace | 0.18577 | 0.18577 | 0.18577 | 0.0 | 34.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021426 | 0.0021426 | 0.0021426 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008279 | | | 0.16 Nlocal: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113528 ave 113528 max 113528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113528 Ave neighs/atom = 430.0303 Ave special neighs/atom = 4 Neighbor list builds = 0 Dangerous builds = 0 ====================================== Relaxed a = (15.2478723746735, 0.0, 0.0) Angstrom Relaxed b = (-7.64184875462559e-08, 15.2478723746735, 0.0) Angstrom Relaxed c = (-7.6418482444134e-08, -7.64184873741274e-08, 15.2478723746735) Angstrom Energy per atom = -8.09385923786564 eV/atom ====================================== 15.2478723746735 15.2478723746735 15.2478723746735 -7.64184875462559e-08 -7.6418482444134e-08 -7.64184873741274e-08 -8.09385923786564 System init for write_data ... PPPM initialization ... using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.29952049 grid = 25 25 25 stencil order = 5 estimated absolute RMS force accuracy = 0.00030667592 estimated relative force accuracy = 9.2354543e-07 using double precision KISS FFT 3d grid and FFT values/proc = 39304 15625 Generated 6 of 6 mixed pair_coeff terms from arithmetic mixing rule Total wall time: 0:00:03 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